(EAM 2018) ABSTRACT BOOK January 17–19, 2018 Orlando, Florida

The American Ceramic Society

2018 Conference on Electronic and Advanced Materials (EAM 2018)

ABSTRACT BOOK

January 17–19, 2018 Orlando, Florida Introduction This volume contains abstracts for over 300 presentations during the 2018 Conference on Electronic and Advanced Materials (EAM 2018) in Orlando, Florida. The abstracts are reproduced as submitted by authors, a format that provides for longer, more detailed descriptions of papers. The American Ceramic Society accepts no responsibility for the content or quality of the abstract content. Abstracts are arranged by day, then by symposium and session title. An Author Index appears at the back of this book. The Meeting Guide contains locations of sessions with times, titles and authors of papers, but not presentation abstracts.

How to Use the Abstract Book Refer to the Table of Contents to determine page numbers on which specific session abstracts begin. At the beginning of each session are headings that list session title, location and session chair. Starting times for presentations and paper numbers precede each paper title. The Author Index lists each author and the page number on which their abstract can be found. Copyright © 2018 The American Ceramic Society (www.ceramics.org). All rights reserved.

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2 Electronic and Advanced Materials 2018 Table of Contents

Plenary Session I ...... 9

BASIC SCIENCE DIV S3: Experimental and Theoretical Insights on Interfaces of Ceramics Experimental and theoretical insights on interfaces of ceramics ...... 9

BASIC SCIENCE DIV S5: Morphology Evolution and Microstructure Characterization Experimental Studies of Microstructure Evolution ...... 10

ELECTRONICS DIV S2: Energy Applications of Electronic and Ferroic Ceramics: Synthesis, Characterization, and Theory Energy Applications of Electronic and Ferroic Ceramics ...... 12

ELECTRONICS DIV S6: Electronics Materials for 5G Telecommunications Applications Electronics Materials for 5G Telecommunications Applications I ...... 14

ELECTRONICS DIV S10: Synthesis and Processing Science of Thin Films and Single Crystals - The Details of Engineering Structure-Property Relationships Pioneers in Synthesis ...... 15

ELECTRONICS DIV S11: Superconducting Materials and Applications Superconducting Materials I ...... 16

ELECTRONICS DIV S12: Thermal Transport and Storage in Functional Materials and Devices Thermal Transport and Storage ...... 18

ELECTRONICS DIV S13: Advanced Electronic Materials: Processing, Structure, Properties, and Applications Advanced Electronic Materials I: Processing ...... 19

BASIC SCIENCE DIV S4: Fundamentals of Mechanical Response Mechanical Behavior ...... 20

Electronic and Advanced Materials 2018 3 BASIC SCIENCE DIV S5: Morphology Evolution and Microstructure Characterization Modeling and Characterization ...... 21

ELECTRONICS DIV S6: Electronics Materials for 5G Telecommunications Applications Electronics Materials for 5G Telecommunications Applications II ...... 23

ELECTRONICS DIV S8: Multifunctional Nanocomposites Thin Film Growth: A STEM Study ...... 24 Thin Film Growth and Functionalities ...... 25

ELECTRONICS DIV S9: Substitution and Sustainability in Functional Materials and Devices Substitition and Sustainability in Functional Materials I ...... 26

ELECTRONICS DIV S10: Synthesis and Processing Science of Thin Films and Single Crystals - The Details of Engineering Structure-Property Relationships Refined Synthesis Routes to Advance and Enable Properties I ...... 28 Refined Synthesis Routes to Advance and Enable Properties II ...... 29

ELECTRONICS DIV S11: Superconducting Materials and Applications Superconducting Materials II ...... 30

ELECTRONICS DIV S13: Advanced Electronic Materials: Processing, Structure, Properties, and Applications Advanced Electronic Materials II: Ferroelectric Materials ...... 32 Reliability of Electronic Materials and Devices ...... 33

Poster Session ...... 34 Plenary Session II ...... 41

BASIC SCIENCE DIV S5: Morphology Evolution and Microstructure Characterization Processing to Control Microstructure ...... 41

Joint Session: Basic Science Symp 1 and Electronics Symp 4 Defect Physics and Chemistry ...... 42

4 Electronic and Advanced Materials 2018 ELECTRONICS DIV S1: Complex Oxide and Chalcogenide Semiconductors: Research and Applications Emerging Chalcogenide Materials for Electronic, Photonic and Energy Applications . . . . 44

ELECTRONICS DIV S3: Multiscale Structure-property Relationships and Advanced Characterization of Functional Ceramics Imaging and Analytical Techniques I ...... 44

ELECTRONICS DIV S7: Mesoscale Phenomena in Ceramic Materials Mesoscale Phenomena in Ceramic Materials ...... 46

ELECTRONICS DIV S8: Multifunctional Nanocomposites Coupling between Ferroelectricity and Ferromagnetism ...... 47

ELECTRONICS DIV S9: Substitution and Sustainability in Functional Materials and Devices Substitition and Sustainability in Functional Materials II ...... 48

ELECTRONICS DIV S13: Advanced Electronic Materials: Processing, Structure, Properties, and Applications Lead Free Piezoelectric and Dielectrics for Energy Storage and Conversion ...... 50

BASIC SCIENCE DIV S1: Computational and Data Sciences for 21st Century Ceramics Research Ferroelectrics and Other Functional Ceramics ...... 52 Material Interfaces: Structure, Properties and Evolution ...... 52

BASIC SCIENCE DIV S2: Electromagnetic Field Effects on Ceramic Processing: Fundamental Mechanisms and New Applications Electromagnetic Field Effects on Ceramic Processing ...... 53

ELECTRONICS DIV S1: Complex Oxide and Chalcogenide Semiconductors: Research and Applications Complex Oxide Heterostructures: Effect of Dimensionality and Correlation ...... 55

ELECTRONICS DIV S3: Multiscale Structure-property Relationships and Advanced Characterization of Functional Ceramics Multiscale Structure-property Relationships I ...... 56

Electronic and Advanced Materials 2018 5 ELECTRONICS DIV S4: Agile Design of Electronic Materials: Aligned Computational and Experimental Approaches Materials by Design: Computational/experimental Emerging Strategies for Searching, Designing, and Discovering New Electronic Materials ...... 58

ELECTRONICS DIV S5: Ion-conducting Ceramics Cation Conducting Ceramics for Energy Storage ...... 60 Mechanisms for Ion Transport ...... 61

ELECTRONICS DIV S8: Multifunctional Nanocomposites Strain Effect ...... 62 Ferroelectricity ...... 63

ELECTRONICS DIV S13: Advanced Electronic Materials: Processing, Structure, Properties, and Applications Characterization of Materials I: Crystal Structure ...... 64 Advanced Electronic Materials III: Piezoelectric Crystals ...... 65

Joint Session: Basic Science Symp 1 and Electronics Symp 4 Data Science and High-throughput Approaches I ...... 66

ELECTRONICS DIV S1: Complex Oxide and Chalcogenide Semiconductors: Research and Applications Chalcogenide Thin Films and Heterostructures ...... 68

ELECTRONICS DIV S3: Multiscale Structure-property Relationships and Advanced Characterization of Functional Ceramics Imaging and Analytical Techniques II ...... 70 Multiscale Structure Property Relationships II ...... 71

ELECTRONICS DIV S5: Ion-conducting Ceramics Novel Ion Conducting Materials ...... 72 Oxygen Conductors ...... 73

ELECTRONICS DIV S8: Multifunctional Nanocomposites Transport ...... 74 Magnetism ...... 75

6 Electronic and Advanced Materials 2018 ELECTRONICS DIV S13: Advanced Electronic Materials: Processing, Structure, Properties, and Applications Materials Design, New Materials and Structures, Their Emerging Applications (I) ...... 76 Characterization of Materials II: Crystal Structure and Properties ...... 77

Joint Session: Basic Science Symp 1 and Electronics Symp 4 Data Science and High-throughput Approaches II ...... 79

ELECTRONICS DIV S1: Complex Oxide and Chalcogenide Semiconductors: Research and Applications Growth and Characterization of Oxides ...... 80

ELECTRONICS DIV S8: Multifunctional Nanocomposites Functionalities: Electronic ...... 81 Functionalities: Electrochemical ...... 81

ELECTRONICS DIV S13: Advanced Electronic Materials: Processing, Structure, Properties, and Applications Materials Design, New Materials and Structures, Their Emerging Applications II ...... 82

Electronic and Advanced Materials 2018 7

Abstracts

Wednesday, January 17, 2018 10:30 AM (EAM-BASIC-S3-002-2018) Understanding grain structure and

phase coexistence in ferroelectric HfO2 by STEM and crystal Plenary Session I chemistry Room: Orange D E. D. Grimley*1; T. Schenk2; T. Mikolajick2; U. Schroeder2; J. LeBeau1 Session Chair: Wayne Kaplan, Technion - Israel Inst of Tech 1. North Carolina State University, Materials Science and Engineering, USA 8:40 AM 2. NaMLab gGmbH, Germany

(EAM-PLEN- 001-2018) Using transport studies to reveal the Through the efforts of many studies, the ferroelectric behavior of myriad secrets of SrTiO3 polycrystalline thin-film hafnia (HfO2) has been broadly correlated R. A. De Souza*1 to the many polymorphs present in the films. Most as-processed 1. RWTH Aachen University, Institute of Physical Chemistry, Germany films possess multiple phases, and additional evidence suggests that phase fractions evolve with field-cycling. In spite of the importance There is renewed interest in electrical conduction in the perovskite of the coexistence of multiple phases in these films, little is known of oxide SrTiO3, driven by the material’s possible application in devices the nanoscale grain structure and its ability to facilitate phase transfor all-oxide electronics and resistive switching. In my talk, I will formation. In this presentation, we provide a comprehensive study briefly review, first, the defect chemistry of SrTiO3, and then, the of the mechanisms of phase coexistence using scanning transmis- thermodynamics of space-charge formation at extended defects. The sion electron microscopy which we present in the context of crystal main part of the talk will concentrate on understanding the electrical chemistry. Our results reveal that while some grains are mono-do- conductivity of single crystal, bicrystal and thin film samples of this main and exist without clear orientation relationship to neighboring prototypical perovskite-type oxide. In particular I will focus on the grains, others possess planar defects and/or multiple phases with conductivity behavior of the bulk phase as a function of temperature coherent internal boundaries. We discuss the preferential formation (from room temperature up to ca. 700 °C), of bicrystal samples as a of certain sets of monoclinic/orthorhombic interphase boundaries. function of misorientation angle, and of thin-film samples as a func- These orientations are considered in terms of lattice compatibility, tion of film thickness. For all three cases I will demonstrate that it is and we will present how misfit influences boundary steps and the possible to predict the electrical conductivity using thermodynamic transition in symmetry between the adjacent phases. These findings models. Finally, I will describe the consequences for memresis- have important consequences for both epitaxial strain within the tive devices, and I will draw attention to current challenges and grain and for the possibility of phase transformation by interphase outstanding problems. boundary motion, both of which will be discussed. BASIC SCIENCE DIV S3: Experimental 10:45 AM (EAM-BASIC-S3-003-2018) δ-Doping Effects on Electronic and and Theoretical Insights on Interfaces of Energetic Properties of LaAlO3/SrTiO3 Heterostructure: First- Ceramics Principles Analysis of 23 Transition-Metal Dopants J. Cheng1; J. Luo1; K. Yang*1 Experimental and theoretical insights on interfaces of 1. University of California San Diego, Department of NanoEngineering, USA ceramics Room: Nautilus C The two-dimensional electron gas (2DEG) formed at the inter- Session Chair: Christina Scheu, Max-Planck-Institute for face between two insulating perovskite oxides such as LaAlO3 Eisenforschung GmbH and SrTiO3 provides a playground for developing all-oxide electronic devices, though improving the 2DEG mobility is still a great 10:00 AM challenge. One possible way of improving the 2DEG mobility is (EAM-BASIC-S3-001-2018) Dynamic simulation of oxygen via δ-doping at the heterointerface. Here we studied the electronic transport through oxide films (Invited) and energetic properties of δ-doped LaAlO3/SrTiO3 with 23 transi- M. P. Tautschnig1; N. M. Harrison1; M. W. Finnis*1 tion-metal dopants from group 3 to group 10 using first-principles calculations. We found a clear trend for the electron effective mass 1. Imperial College London, United Kingdom and interfacial energy change in the δ-doped LaAlO3/SrTiO3 with We introduce a microscopic model for describing time-dependent various dopants, and there exists a trade-off between achieving light ionic transport along grain boundaries through thin oxide films, effective mass bands and forming energetically favorable struc- in which the mobile species are vacancies, electrons and holes. The tures. We found that the Fe, Co, Ni, Ru, Rh, Pd, Os and Ir could grain structure is idealized as a lattice of identical columnar grains also serve as promising candidate dopants to produce light effective with hexagonal cross-section. Reactions with the environment mass bands and relatively large energetic stability, in addition to the constitute the boundary conditions that drive the transport between experimentally confirmed Mn dopant. Our findings provide a wide the surfaces. Simulations have been carried out to solve the Poisson avenue to increase the 2DEG mobility in the LaAlO3/SrTiO3 hetero- equation self-consistently with the Nernst-Planck flux equations for structure via δ-doping with transition metals. the mobile species. The model has been applied to published experimental data on oxygen permeation through alumina in the form of 11:00 AM a membrane and reproduces the hypothesized transition between (EAM-BASIC-S3-004-2018) STEM Imaging and Analysis of p-type and n-type ionic conductivity of the alumina grain bound- Defects and Interfaces in Complex Oxides (Invited) aries as a function of the applied oxygen gas pressure. The equations D. W. McComb*1 and results are compared and contrasted with those of the 1 dimen- 1. The Ohio State University, USA sional Wagner model. The three-dimensional model we develop here is readily adaptable to problems such as transport in a solid The spatial resolution achievable in an aberration-corrected scan- state electrode, or corrosion scale growth. ning transmission electron microscopy (STEM) yields the tantalizing prospect of being able to analyze chemistry at defects and interfaces on the atomic scale using the elastic and inelastic scattering signals. I will review recent investigations in the perovskite type

La0.67Sr0.33MnO3/LaAlO3 system where atomic resolution imaging *Denotes Presenter Electronic and Advanced Materials 2018 9 Abstracts and spectroscopic techniques are combined to determine the 12:00 PM complex atomic and chemical structure of misfit dislocations. I will (EAM-BASIC-S3-007-2018) Thermal conductivity measurements also discuss investigation of half-metallic double perovskites of the of ceramic composites with the 3 omega method general formula A BB'O that are of great interest for their possible 1 1 2 6 A. W. Travis* ; M. Mecartney application in spintronic devices, because they exhibit ferrimagne- 1. University of California, Irvine, USA tism with high Curie temperatures (TC) and a high degree of spin polarization. Using aberration-corrected high-angle annular dark The 3 omega method is used for determining the thermal conduc- field scanning transmission electron microscopy (HAADF-STEM), tivity of various ceramic composites of varying grain sizes to we investigate ordering phenomena in epitaxial thin films of the understand the role of heterointerfaces on the interfacial thermal double perovskite Sr2CrReO6. Experimental and simulated imaging resistance (or Kapitza resistance). The system under investigation is and diffraction are used to identify antiphase domains in the films. equal volume alumina, magnesium aluminum spinel, and 8-mol% Image simulation provides insight into the effects of atomic-scale yttria-stabilized zirconia with grain sizes ranging from 150 nm to ordering along the beam direction on HAADF-STEM intensity. 1.2 microns. The Kapitza resistance is determined from the experi- I will review the challenges and limitations of the methods, with mental values as well as the intrinsic, grain size independent thermal specific reference to investigation of defects and interfaces, and will conductivity calculated from finite element analysis simulations discuss prospects for the future. on real microstructures. Preliminary studies show that the onset of Kapitza resistance in composites with heterointerfaces may become 11:30 AM a factor at larger grain sizes than in single phase materials with only (EAM-BASIC-S3-005-2018) Effect of a single grain boundary on grain boundaries between like phases. 3 omega thermal conductivity resistance degradation of bicrystal SrTiO3 results are also compared to data obtained from the combination of J. Carter*1; T. J. Bayer1; C. Randall1 laser flash analysis, differential scanning calorimetry, and dilatom- 1. Pennsylvania State University, Materials Science and Engineering, USA etry for both single phase and composite systems. The differences in thermal conductivity values from heterointerfaces and grain Grain boundaries in dielectric materials are known to prevent resis- boundaries will be discussed. Engineering microstructures with tance degradation at elevated temperatures and voltages. However, heterointerfaces with high Kapitza resistance may lead to materials all polycrystalline dielectrics have a large variety of grain bound- with very low thermal conductivity. aries at various orientations and sizes, which causes great difficulty when drawing structure-property relationships. Strontium titanate bicrystals, having a single boundary with defined tilt angle are well BASIC SCIENCE DIV S5: Morphology suited for exploring the electrical properties of a grain boundary, Evolution and Microstructure as the electrical properties of strontium titanate single crystals have been studied at length. In this study, modulus spectroscopy Characterization (an impedance formalism) and thermally stimulated depolarization current (TSDC) techniques are used to elucidate the interaction of Experimental Studies of Microstructure Evolution the oxygen vacancy with the grain boundary at various tempera- Room: Nautilus B tures, electric fields, and grain boundary orientations with respect Session Chair: Helen Chan, Lehigh University to the applied field. The TSDC signal related to oxygen vacancies is completely suppressed when the grain boundary is normal to the 10:00 AM electric field. (EAM-BASIC-S5-001-2018) Grain Boundary Migration in 11:45 AM Polycrystals: A disconnection perspective (Invited) 1 1 1 1 2 2 (EAM-BASIC-S3-006-2018) Bicrystal piezotronics D. J. Srolovitz* ; J. Han ; S. Thomas ; K. Chen ; Y. Xiang ; L. Zhang 1 1 1 1 1 1 1. University of Pennsylvania, Materials Science & Engineering, USA J. Rödel* ; P. Keil ; T. Frömling ; M. Trapp ; H. Kleebe ; N. Novak 2. Hong Kong University of Science and Technology, Mathematics, 1. Technische Universität Darmstadt, Germany Hong Kong

The term piezotronics refers to electronic devices, whose electrical This talk addresses how grain boundaries (GBs) migrate via the conductivity can be tuned by altering electrostatic potential barriers motion of disconnections along the GB within a polycrystal. First, by mechanical stress through the piezoelectric effect. This presenta- we review the relationship between disconnections and the under- tion describes the approach of inserting the chemistry (defining the lying bicrystallography; this relationship determines the set of all distribution of interfacial defect states) of a polycrystalline varistor allowed Burgers vector and step heights for each GB {b,h}. Next, we ceramic into a bicrystal interface with well-defined polarization show how GBs move under no driving force and for different driving conditions. We will show how stress can tune the potential barrier forces. In particular, we discuss GB roughening, intrinsic mobility, in head-to-head and tail-to-tail orientation of the polarization vector and why GB mobility depends on the nature of the driving force. to enhance/lower the conductivity across ZnO bicrystal interfaces. We apply this picture to understand the motion GBs in a bicrystal The methodology is based on bonding two well-aligned single crys- and derive a continuum equation of motion for GBs. We then turn tals of ZnO with an intermediate thin polycrystalline sacrificial to the role of triple juctions TJs and show that it is remarkable that layer of doped ZnO. Subsequent high temperature treatment grows TJ move at all. We examine what it takes to move a GB and how the the single crystals into the sacrificial layer and consumes the poly- flexibility of GB dynamics make this possible. Finally, we conclude crystalline materials either partially or fully. The applied process with some general remarks on GB migration in polycrystals. can provide structures with a maximized figure of merit for stress sensing applications as well as model structures to study the physical 10:25 AM interaction between stress-induced piezoelectric polarization and the (EAM-BASIC-S5-002-2018) 3D observations of the evolution of electrostatic potential at ZnO bicrystal interfaces. The discussion on grain morphology during grain growth (Invited) the piezotronic effect will be complemented by a study of the interfa- A. Bhattacharya1; Y. Shen1; C. Hefferan1; S. Li1; J. lind1; R. Suter1; G. Rohrer*1 cial structure via high-resolution transmission electron microscopy. 1. Carnegie Mellon University, USA

The three-dimensional structure of polycrystalline Ni was measured at five points in time separated by 30 min anneals at 800 °C. The locations, orientations, and shapes of roughly 2000 grains were 10 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts determined at each time step by near field high-energy diffrac- 11:30 AM tion microscopy. The data make it possible to determine the grain (EAM-BASIC-S5-005-2018) Influence of Defect Chemistry on the boundary (GB) character distribution, the relative GB energies, and Grain Growth of Barium Strontium Titanate the GB curvature distribution at each time during the interrupted 1 1 1 F. J. Altermann* ; W. Rheinheimer ; M. J. Hoffmann thermal annealing. Using size, orientation, and location as selection criteria, individual grains were identified and tracked throughout 1. Karlsruhe Institute of Technology, Institute for Applied Materials – Ceramic Materials and Technologies, Germany multiple anneal states. These data make it possible to compare the changes in volume with time to a grain’s volume, numbers of faces, The two prototype perovskites barium titanate and strontium tita- integral mean curvature, and the characteristics of its neighbors. nate exhibit abnormal grain growth properties during sintering. The findings for individual grains and ensemble averages are While they are similar in many properties, one important differ- compared with established theories for grain growth. We found that ence between them is their defect chemical behaviour: while in for individual grains, morphological evolution is strongly influenced strontium titanate Ti vacancies play no role, they are the dominant by the grain’s neighbors. vacancies in barium titanate. The defect chemistry impacts sintering in many different ways. For example the grain boundary energy 10:50 AM and its anisotropy strongly depend on the vacancy concentration. (EAM-BASIC-S5-003-2018) Morphological Changes in Oxides The grain boundary mobility is impacted by the segregation of Doped with Nickel: The Role of Oxide Particle Size (Invited) defects (space charge). Due to the different cation vacancies, stoi- I. Reimanis*1; A. Morrissey2 chiometry and second phases are important as well. This study 1. Colorado School of Mines, USA highlights that grain growth of the system barium strontium tita- 2. CoorsTek, USA nate can be well understood in terms of defect chemistry. Grain growth in bulk polycrystals was observed to quantify bimodal grain Transition metal oxide dopants such as nickel oxide are known to growth. It is found that the bimodality (difference between large and influence the sintering, microstructure development, and prop- small grains) is much stronger on the Ba-rich side. To observe the erties of ceramics. Nickel oxide in particular is interesting and impact of local microstructure and faceting, ex-situ grain growth at technologically very useful especially for catalysts and fuel cells polycrystalline surfaces was observed with SEM and EBSD. In these which experience reduction/oxidation (redox) conditions. This studies, the impact of local misorientation becomes visible. Overall, presentation will describe the very different roles of nickel in redox the defect chemical properties (stoichiometry and second phases, conditions in two different ceramic systems, yttria stabilized zirconia sintering atmosphere as well as temperature etc.) strongly influence (YSZ) and barium yttrium zirconate (BZY). The magnetic state of – if not cause – these growth anomalies. nickel is tracked with SQUID magnetometry to help establish its role during processing in air and during exposure to reducing conditions 11:45 AM under which metallic nickel is formed. When the particle size of (EAM-BASIC-S5-006-2018) The Influence of Impurities and YSZ or BZY is at the nanoscale, nickel ions or nickel oxides develop Second Phase Particles on the Microstructural Evolution of monolayer coverage, but as the particles coarsen, new nickel oxide Alumina phases appear. The behavior under subsequent redox conditions 1 1 R. Moshe* ; W. D. Kaplan depends strongly on this starting microstructure arrangement. 1. Technion - Israel Institute of Technology, Israel 11:15 AM The microstructure of a sintered body strongly depends on the (EAM-BASIC-S5-004-2018) Impact of Fe-dopant on grain growth composition of the powder used for the sintering process, where in strontium titanate: Experimental evidence for solute drag dopants and impurities are known to affect sintering and grain W. Rheinheimer*1; M. J. Hoffmann2 growth. In addition, second phase particles are also known as grain 1. Karlsruhe Institute of Technology, Institute for Applied Materials, growth inhibiters, inducing Zener drag on the grain boundaries. Germany In this study, nickel alumina nanocomposites were doped with CaO 2. University of Karlsruhe, Institute for Applied Materials (IAM-KM), at a concentration below the solubility limit. Unlike segregating Germany dopants which reduce grain boundary mobility by solute-drag, CaO increases the rate of grain growth. The goal of this study was The present study investigates the impact of acceptor dopants on to understand the influence of Ni particles on the increased grain grain growth in strontium titanate. While undoped microstructures boundary mobility (due to CaO) and microstructural evolution of show normal grain growth at low temperatures (<1350°C), doped alumina. The amount of CaO in the alumina was determined by microstructures evolve bimodally: with increasing acceptor dopant conducting fully standardized wavelength dispersive spectroscopy concentration an increasing population of small grains arises. (WDS) and the change in grain boundary mobility was characterized At a concentration of 5 mol% Fe, hardly any grain growth is evident using scanning electron microscopy. and the grain size stays close to the powder particle size (~300nm). It was shown before via TEM and EDS that Fe segregates to the 12:00 PM interfaces due to its negative charge and a positive boundary poten- (EAM-BASIC-S5-007-2018) Surface Faceting of Barium tial. Thus the experimental findings seem to be well explained by the Strontium Titanate Alloys theory of solute drag: the diffusion of segregated defects (‘solutes’) 1 2 2 1 M. J. Michie* ; F. J. Altermann ; W. Rheinheimer ; C. Handwerker ; at interfaces can retard grain boundary migration. This retardation 1 J. Blendell depends on the defect concentration and on the local driving force. Possible implications for the grain growth transition of strontium 1. Purdue University, Materials Engineering, USA 2. Karlsruhe Institute of Technology, Germany titanate are discussed. The effect of alloying barium titanate (BTO) with strontium titanate (STO) on grain growth is being investigated. In this study, it is proposed that there are transitions in relative grain boundary energies with temperature that create the non-Arrhenius grain growth behavior widely observed for STO and that those transitions in grain boundary energy are reflected in changes in Wulff shape. In this talk, the transitions in Wulff shape will be reported for the isomorphous BTO/STO system as a function of composition and *Denotes Presenter Electronic and Advanced Materials 2018 11 Abstracts temperature by measuring equilibrium pore shapes inside grains crystal structure, lattice parameter and volume, relative permittivity, and surface facets on sintered samples. The pore shapes determined polarization induced structural phase transition temperature, and, by SEM and surface faceting determined by AFM are presented for volume induced structural phase transition temperature. NSMM three different compositions ratios: 25:75, 50:50 and 75:25 Ba:Sr and constructs are leading to discovery and improved understanding and compared with previous results in STO. In particular, surface facets development of novel energy conversion materials and devices. after long-term annealing at various temperatures have been studied to investigate prior reports of “microfacetted” regions in STO that 10:45 AM develop in pores between the highly stable low index facets, (100), (EAM-ELEC-S2-003-2018) Electrocaloric effects in (110) and (111). The implications of the observed transitions and Pb(Nb,Zr,Sn,Ti)O3 ceramics near ferroelectric and microfaceting behavior on grain boundary energies and grain antiferroelectric phase transitions growth in BTO/STO will be discussed. T. Usui*1; S. Hirose1; X. Moya2; N. D. Mathur2 1. Murata Manufacturing Co., Ltd., Japan 2. University of Cambridge, United Kingdom ELECTRONICS DIV S2: Energy Applications of Electronic and Ferroic Ceramics: Electrocaloric (EC) effects are nominally reversible thermal changes that arise in electrically polarisable materials when subjected to Synthesis, Characterization, and Theory changes in electric field. EC effects are largest near ferroelectric and antiferroelectric phase transitions, and they have been suggested Energy Applications of Electronic and Ferroic for next-generation solid-state cooling systems. Here we describe Ceramics the EC performance of multilayer ceramic capacitors (MLCCs) that Room: Citrus B are based on Pb0.99 Nb0.02 [(Zr1-xSnx)1-yTiy]0.98O3 ceramics. Our newly fabricated MLCCs are attractive because they show both ferroelectric Session Chair: Paul Evans, University of Wisconsin and antiferroelectric phase transitions, thus offering giant EC effects 10:00 AM over a wide range of operating temperatures. For the x = 0.5 and (EAM-ELEC-S2-001-2018) Flexocaloric Response of Epitaxial y = 0.05 sample, we were able to shift the antiferroelectric phase Ferroelectric Films (Invited) transition below room temperature, and this led to a wide EC oper- 1 1 1 1 ating temperature range of ~100 K. For the x = 0.7 and y = 0.09 H. Khassaf ; T. Patel* ; R. Hebert ; P. Alpay sample, we were able to merge the ferroelectric and antiferroelectric 1. University of Connecticut, Materials Science and Engineering, USA phase transitions, and this led to a giant EC response of ~4.6 K for -1 The flexoelectric effect in dielectric materials generates an electric 18 MV m , at 428 K. Our results show that careful chemical tuning polarization as a result of strain gradient. Here we show that the flex- of ferroelectric and antiferroelectric oxides is a useful tool for the oelectric response also produces a flexocaloric adiabatic temperature optimisation of EC effects. variation in heteroepitaxial ferroelectric films that are either partially 11:00 AM or completely relaxed. The flexocaloric temperature change of (001) (EAM-ELEC-S2-004-2018) Local electronic structure and covalent BaTiO films on (001) SrTiO substrates are computed as a func- 3 3 character in TiO and BCZT electroceramics by core-hole tion of film thickness and temperature. Our calculations predict 2 spectroscopies. that a flexocaloric temperature change of 0.49 °C can be realized in G. M. Herrera*1; O. Solis2; A. Reyes-Rojas3; L. Fuentes-Cobas3 20 nm thick epitaxial BaTiO3 films, which is comparable to the intrinsic electrocaloric response of 0.75°C for bulk, single-crystal 1. CONACyT-CIMAV, Physics of Materials, Mexico o BaTiO3 at 25 C and applied electric field of 200 kV/cm. This 2. CIMAV, Nanotech, Mexico demonstrates that the flexocaloric response can be on par with elec- 3. CIMAV, Physics of Materials, Mexico trocaloric temperature changes in thin film ferroelectrics and may It is well known that presence of covalent character (p-d hybrid- play an important role in potential applications such as on-chip ization) in metal-transition compounds such as TiO that shows solid-state cooling. 2 a rutile structure with tetragonal phase (P42/mnm) and Barium 10:30 AM titanate doped with Calcium and Zirconium (BCZT) that shows a (EAM-ELEC-S2-002-2018) NSMM Modeling and Design of perovskite structure with tetragonal phase (P4mm) is related to Energy Conversion Materials the spontaneous polarization in both compounds. The purpose 1 of this work is to determine the charge transfer parameters using S. Tidrow* the multiplet calculation to analyze the electronic structure in the 1. Alfred University, USA BCZT. X-ray absorption spectroscopy (XAS) in combination with

Through comparing the room temperature structure, lattice param- multiplet calculation for the L2,3 of Titanium (Ti) were performed eter and volume of roughly 100 perovskite materials, we numerically using synchrotron radiation as a reference compound. The charge Δ reiterate the significant improvement in modeling performance that transfer parameters such as charge transfer energy =4.0 eV and the the temperature dependent new simple material model (NSMM) 3d-3d correlation energy Udd=4.5 eV for TiO2 are in agreement with provides over Goldschmidt’s tolerance factor formalism (GTFF). previous results reported in the literature. Following this procedure, Further, NSMM maintains such enhanced performance over electron energy loss spectroscopy in scanning transmission elec- extended temperature ranges, roughly 100 K to near the melting tron microscopy (EELS-TEM) mode was performed through the L2,3 temperature of the material. Although NSMM is based on many edge for Ti in the BCZT electroceramic. The theoretical analysis for of the same historical constructs as GTFF, physical constraints BCZT compound that include the charge transfer effects shows an of NSMM overcome Goldschmidt’s tolerance factor, a correla- important presence of the covalent character (60%). Electron density tion relation. The physical constraints are used for development of distributions for tetragonal BCZT in the (001) plane and in the (002) temperature dependent ionic radii, which are used in conjunction plane were obtained by G-Fourier program complementing the with the Clausius – Mossotti relation for development of coordina- structural analysis. tion and temperature ionic polarizability. Combined, coordination and temperature dependent genome-like ion properties, radii and polarizability, can be used to determine a wide range of temperature dependent material properties, including but not limited to

12 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

11:15 AM the use of X-ray tools. In this paper, we present recent work on devel- (EAM-ELEC-S2-005-2018) The kinetics and grain orientation opment of time-resolved single crystal neutron diffraction at the dependence of the electric field induced phase transition in Sm Spallation Neutron Source at the Oak Ridge National Laboratory. modified BiFeO3 ceramics The electric-field setup was first demonstrated by observing domain 1 2 3 2 4 reorientation and lattice strain in BaTiO . The setup was then used to J. Ormstrup* ; M. Makarovic ; M. Majkut ; T. Rojac ; J. Walker ; 3 1 investigate the role of proton transfer as the mechanism of polarization H. W. Simons switching in the molecular ferroelectric materials potassium dihy- 1. Technical University of Denmark, Physics, Denmark drogen phosphate (KDP) and 2-phenylmalondialdehyde PhMDA. 2. Jozef Stefan Institute, Electronic Ceramics, Slovenia 3. ESRF, France 12:00 PM 4. Materials Research Institute, USA (EAM-ELEC-S2-008-2018) Growth of orientation-controlled Samarium-modified bismuth ferrite (BSFO) is a room-temperature epitaxial (K, Na)NbO3 thick films and their ferroelectric and multiferroic with a morphotropic phase boundary at 15.5 mol% Sm, piezoelectric properties where ferroelectric, antiferroelectric and paraelectric phases coexist, Y. Ito*1; A. Tateyama1; Y. Nakamura1; T. Shimizu1; M. Kurosawa1; 1 2 3 3 3 and the electromechanical response (Smax and d33) is maximized. H. Funakubo ; H. Uchida ; T. Shiraishi ; T. Kiguchi ; T. J. Konno ; Recently, an electric field induced phase transition was also discov- M. Ishikawa4 ered, which is believed to play a significant role in the macroscopic 1. Tokyo Institute of Technology, Japan response. However, neither the kinetics nor the structural pathway 2. Sophia University, Japan for the transition are well understood. We used in-situ synchrotron 3. Tohoku University, Japan x-ray powder diffraction to directly measure this transformation 4. Toin University of Yokohama, Japan in real time within bulk ceramics. Our results show that only the antiferroelectric phase transforms; the paraelectric phase does not Films of lead free piezoelectric materials have attracted much atten- appear to participate. Furthermore, the transformation occurs pref- tion for various devices. (K, Na)NbO3 is known to show a relatively erentially in grains oriented parallel with the electric field, and with large piezoelectric response among the lead-free piezoelectric mate- extremely slow kinetics. Remarkably, we estimate a time constant rials. Hydrothermal method is a low temperature process that can of 10 minutes for this transformation - orders of magnitude longer avoid the vaporization of Na and K from (K, Na)NbO3. Our group than other ferroelectrics (e.g. BNT-BT). These findings pave the already reported on the growth of orientation-controlled (K, Na) way for better BSFO, pointing to texturing and the elimination of NbO3 films at 240°C by hydrothermal method using KOH, NaOH the paraelectric phase to enhance the electromechanical response. and Nb2O5 as source materials and their film thickness grown by Moreover, they provide a detailed picture of the transformation hydrothermal method was above ten micrometer by one process. kinetics and a greater understanding of electric field induced trans- In this presentation, (100)c-, (110)c- and (111)c-oriented epitaxial formations in ferroelectric ceramics. (K, Na)NbO3 thick films were grown on (100)cSrRuO3//(100) SrTiO3, (110)cSrRuO3//(110)SrTiO3 and (111)cSrRuO3//(111)SrTiO3 11:30 AM substrates, respectively. These films showed characteristic surface (EAM-ELEC-S2-006-2018) Magnetoelectric vibrational energy morphologies. These morphology can be explained by the crystal harvesters utilizing a phase transitional approach facet of the initial nuclei on the surface of the substrate and the 1 2 2 1 anisotropy of growth rates with respect to the crystal orientation. M. Staruch ; J. Yoo ; N. Jones ; P. Finkel* In addition, we report on orientation-controlled epitaxial (K, Na) 1. U.S. Naval Research Laboratory, USA NbO3 thick films of the piezoelectric properties as well as ferroelec- 2. Naval Surface Warfare Center Carderock Division, USA tric ones. Magnetoelectric hybrid energy harvesters, consisting of magne- 12:15 PM tostrictive FeGa (Galfenol) and single crystal relaxor ferroelectric PIN-PMN-PT, have been studied and designed. An oscillating (EAM-ELEC-S2-009-2018) Study of Bonding Material Utilizing magnetic field produced from either vibrational or rotational Cold Sintering for High-Temperature Energy Harvesting motion is translated into a strain in the Galfenol. This strain is then Piezoelectric Device transmitted to the piezocrystal, triggering an induced rhombohedral W. Chen*2; A. Gurdal3; S. Tuncdemir3; J. Guo2; C. Randall1 to orthorhombic phase transition in the (011) domain engineered 1. Pennsylvania State University, Materials Science and Engineering, USA PIN-PMN-PT crystal. Since this is a threshold phenomenon, the 2. Pennsylvania State University, Material Research Institute, USA large jump in polarization produces an output voltage that is inde- 3. Solid State Ceramics, Inc, USA pendent of frequency making this broadband energy harvesting device of interest for a wide range of non-resonant applications. Among the peripheral sensors in engine modules, energy harvesting piezoelectric devices have to withstand higher temperatures expected A combination of modeling and component testing was performed, ο and a final device was realized. The models as well as the output of to be at least 350 C. However, the use of resin protective bonding, the harvester will be presented. FR4 substrates, and Sn-Ag solders in current devices limit their use in such high temperatures. Previously, we presented a promising 11:45 AM new bonding technique that enables the joining of different mate- (EAM-ELEC-S2-007-2018) Time Resolved Neutron Single Crystal rials at low temperatures and provides a bond superior to that of Diffraction: A Technique to Probe Polarization Switching in polymer adhesives at high temperatures, in the temperature range of Organic Ferroelectrics 250°C to 500°C. This technique involves a low temperature sintering 1 2 1 1 process that is termed “Cold Sintering Process(CSP)”. Although C. Fancher* ; A. Schultz ; C. Hoffmann ; X. Wang the high temperature bonding result of CSP is promising, further 1. Oak Ridge National Lab, USA enhancement is required to base on aspect of device design appli- 2. Argonne National Lab, USA cable for high temperature vibration. Here, we report the effect of Organic electronics are attractive due to their light-weight, low cost, various bonding materials on the quality of bonding and the power flexibility and environmentally benign properties. Applications output of device as function of temperature from room temperature o currently range from photoelectric cells to organic light emitting to 350 C. Mechanical properties have been analyzed for each system diodes (OLED) phones and TV screens, and to non-volatile ferro- and have been correlated with their power outputs. This compara- electric memory. Organic ferroelectrics have been hypothesized to tive study of their high temperature vibration responses will enable involve proton transfer when the polarization is switched, limiting us to focus on some important aspects that are essential to improve *Denotes Presenter Electronic and Advanced Materials 2018 13 Abstracts electro-mechanical properties in future higher temperature energy RF applications such as tunable filters, matching networks and harvesting piezoelectric systems. antennas. Bulk acoustic wave devices based on piezoelectric thin films give the opportunity to fabricate these devices which are of small size. Currently Aluminum Nitride is the most common piezo- ELECTRONICS DIV S6: Electronics electric thin film used for these applications. Recently, BST thin films Materials for 5G Telecommunications have been investigated since they offer the unique opportunity to Applications fabricate switchable and tunable bulk acoustic wave devices because of their voltage dependent piezoelectric effect. In this presentation, we will review the status of the design, simulation, fabrication and Electronics Materials for 5G Telecommunications characterization of a variety of BST based tunable RF blocks as Applications I well as switchable bulk acoustic wave devices such as resonators, Room: Magnolia A/B band pass and band stop filters and duplexers. These bulk acoustic Session Chairs: Nate Orloff, NIST; Geoff Brennecka, Colorado devices are solidly mounted on silicon or sapphire wafers with Bragg Reflectors to minimize the attenuation of acoustic waves. We will School of Mines also discuss various material combinations that can be used for the 10:00 AM fabrication of Bragg Reflectors that can withstand the BST thin film (EAM-ELEC-S6-001-2018) What is 5G and how can materials processing conditions. help? 11:15 AM 3 2 1 N. Orloff* ; C. Long ; G. L. Brennecka (EAM-ELEC-S6-004-2018) mm-Wave dielectric property study of 1. Colorado School of Mines, USA glass and ceramics (Invited) 2. NIST, USA L. Cai*1 3. National Institute of Standards and Technology, Communications 1. Corning Incorporated, Science and Technology, USA Technology Laboratory, USA The advent of 5G communication has instigated interests among Demand for mobile data, the implementation of new wireless material scientists to develop new materials that show excellent devices, and an explosion of mobile users has stressed our current electrical properties at high frequencies. In the world of passive telecommunications infrastructure to its limits. In response to this electronic components, the main consideration is to minimize EM demand, the Federal Communications Commission released new absorption in the mm-wave range, or in terms of material prop- bands for telecommunications above 28 GHz, commonly referred to erty, the lowering of loss tangent. While some composite materials as 5G. Meanwhile, engineers have pushed many existing devices to have been developed for specific high frequency applications, there the limit of their operating frequencies, and must now design new is very little work has been done to enhance the electrical property architectures to work at these new bands. These same architectures performance for homogeneous inorganic materials. Here we present must also work with more complicated channel access methods to on-going work of characterization of dielectric property of glass and address this multifaceted capacity and application problem. With the related materials. We show that for some glass compositions the urgency to capitalize on these new bands and evolution of frequency dielectric behavior at higher frequencies can be surprisingly different agile components, there is a growing clamor that conventional mate- from their low frequency counterpart. In other materials such as rials are not up to the challenge. Hence, materials science engineers glass-ceramics, we show that how the ceramming process can change have an opportunity to develop new materials that answer the call of the dielectric property based on final crystalline phases and residual 5G. In this presentation, I will introduce 5G, discuss how modern glass composition. The study offers insights on how to enhance the transceivers work, and most importantly how materials can help. high frequency performance of solid amorphous materials that can 10:15 AM be compatible with modern day manufacturing process. (EAM-ELEC-S6-002-2018) Bulk Acoustic Wave (BAW) RF filters 11:45 AM for 5th Generation Telecommunication (Invited) (EAM-ELEC-S6-005-2018) How to Measure Relative Permittivity 1 R. Aigner* of Thin-Films and Substrates from 100 Hz to 125 GHz 1. Qorvo, Acoustic R&D, USA 1 2 2 2 2 1 E. Marksz* ; N. Orloff ; A. Hagerstrom ; C. Long ; J. Booth ; I. Takeuchi BAW filters are an essential ingredient for or 4th generation LTE 1. University of Maryland, Materials Science And Engineering, USA handheld devices. They and produced in quantities exceeding 2. National Institute of Standards and Technology, Communications 10 billion units per year. The demand for larger data rates and Technology Laboratory (CTL), USA shorter latency times forces 5th generation devices to work at The 5G network will employ wireless spectrum ranging up into the frequencies exceeding the current technology limitations of acoustic tens of GHz. Novel electronic materials with efficient (low-loss) and RF filter technologies. Large data rates require wider spectrum allo- advantageous (high dielectric constant) properties at high frequen- cations and accordingly filters with larger bandwidth than current cies are crucial for devices operating on such a network. Scientists are generation BAW filters offer. The presentation will discuss the chal- synthesizing new dielectric compounds to fill this role at a rapid pace, lenges of BAW for frequencies above 5 GHz with respect to materials creating the need for a quick, standardized metrology technique. and processes used. New materials and enhanced process technology We explain in detail a broadband, complex permittivity characteri- will be key to serve this emerging market. zation approach that provides an accurate method for determining 10:45 AM materials behavior and understanding the underlying physical (EAM-ELEC-S6-003-2018) Tunable and Switchable RF blocks phenomena up to 125 GHz. This on-wafer technique uses a cali- Based on Barium Strontium Titanate Films (Invited) bration-comparison approach to extract the frequency-dependent 1 capacitance and conductance of identical interdigitated capacitors T. S. Kalkur* (IDC) and co-planar waveguides (CPW) fabricated directly on a 1. University of Colorado Colorado Springs, Electrical and Computer thin-film sample and a reference substrate. We then use finite- Engineering, USA element models to extract values for the relative permittivity that

Modern cell phones need large number of resonators, filters and are consistent between devices. We demonstrate this measurement duplexers for wireless communications. Barium Strontium Titanate technique with well-studied materials, and provide insight in deter- films have been investigated as tunable materials for a variety of mining and mitigating the uncertainty of our results. 14 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

12:00 PM synthesis determines defect structures, how epitaxy can influence (EAM-ELEC-S6-006-2018) PZT Based RF MEMS for Military and defect formation/ordering, how the defects influence properties, 5G Telecommunications Applications (Invited) how to probe and study such defects, and how to deterministically 1 1 1 1 1 produce defects in a way that enhances or improves performance. J. Pulskamp* ; S. Bedair ; R. Rudy ; R. Benoit ; D. M. Potrepka ; 2 R. G. Polcawich 10:30 AM 1. U.S. Army Research Laboratory, Sensors & Electron Devices Directorate, (EAM-ELEC-S10-002-2018) Electronic Transport and USA Ferroelectric Switching in Ion-Bombarded, Defect-Engineered 2. US Army Research Laboratory, USA BiFeO3 Thin Films This presentation will discuss several key materials and process S. Saremi*1; R. Xu1; L. Dedon1; R. Gao1; L. W. Martin1 considerations and highlight the performance of MEMS-based 1. University of California, Berkeley, Materials Science and Engineering, radio frequency (RF) devices for use in military and commercial USA systems with a focus on variable capacitors, tunable inductors, and RF switches. The integration of lead zirconate titanate (PZT) thin Despite continued interest in thin films of the multiferroic BiFeO3, films and low-loss multi-layer metal MEMS structures enables a deterministic control of this material has remained a challenge due wide array of high performance RF devices applicable to 5G tele- to the complex nature of its chemistry and penchant for defects. In communications as well as military tactical radios and radar systems. this work, we show that high-energy ion bombardment can be a Critical process and design considerations including the mitigation valuable technique for tuning the concentration of intrinsic defects, of residual stress deformation, achieving electrode and piezoelec- and provides a route to a systematic study of defect-property rela- tric material texture control, and the integration of PZT thin film tions in ferroelectric thin films. We also demonstrate the potential processing with multilayer metal processing will be discussed. The of ion bombardment for property enhancement, including multiple technology has enabled PZT RF MEMS variable capacitors with orders of magnitude enhancement in electrical resistivity and demonstrated analog capacitance ratio tuning of >40:1, peak Quality improvement of ferroelectric hysteresis responses. In particular, factors exceeding 800 at frequencies >1 GHz, and self-resonance we will show that the high leakage in as-grown BiFeO3 thin films is frequencies >40GHz. Extremely tunable inductors have also shown due to the presence of moderately shallow isolated trap states. Ion tuning ratios in excess of 4:1 in the range of a few GHz. Static high-Q bombardment is shown to be an effective way to reduce this free inductors, monolithically integrated with these devices have shown carrier transport by trapping the charge carriers deep in the band Quality factors as high as 220. PZT actuated RF switches and relays gap as a result of the formation of bombardment-induced deep-lying have demonstrated operating voltages as low as a few volts while defect complexes and clusters. The ion bombardment, is also found providing isolation better than -50 dB and insertion loss better than to give rise to a systematic increase in the coercivity, an extension 0.3 dB from DC to 6 GHz. of defect-related creep regime, an increase in the pinning activation energy, a decrease in the switching speed, and a broadening of the field distribution of switching, as a result of an increase in defect ELECTRONICS DIV S10: Synthesis and concentration. Processing Science of Thin Films and 10:45 AM Single Crystals - The Details of Engineering (EAM-ELEC-S10-003-2018) Reliability of Piezoelectric Structure-Property Relationships Microelectromechanical Systems (Invited) S. Trolier-McKinstry*1 1. Pennsylvania State University, Materials Science and Engineering, USA Pioneers in Synthesis Room: Cypress A/B Utilization of piezoelectric microelectromechanical systems incorpo- Session Chairs: Jon-Paul Maria, North Carolina State University; rating high strain piezoelectric films such as lead zirconate titanate, Elizabeth Paisley, Sandia National Laboratories PZT, or sodium potassium niobate, KNN, requires an understanding of the factors that will govern the electrical and mechanical reliability 10:00 AM under the high electrical and strain fields important in applications. (EAM-ELEC-S10-001-2018) The Good, The Bad, and The Ugly – It is found that the processing conditions utilized for preparation Redefining the Role of Defects in Complex-Oxide Thin Films of these films has a profound influence on the measured reliability, (Invited) even in films that all have ostensibly the same levels of phase purity, L. W. Martin*1 crystallographic orientation, and composition. In PZT films, the 1. University of California, Berkeley, Materials Science and Engineering, USA presence of small amounts of excess PbO which segregates to columnar grain boundaries significantly reduces the DC breakdown Our ability to manipulate and control complex materials remains field and the activation energy for failure via resistance degradation, rudimentary as compared to the precise control of materials demon- while increasing the density of cracking induced by piezoelectric strated in other fields (e.g., the ppb-level control of defects in strain, and the density of thermal breakdown events. For {100} traditional semiconductor materials). Although modern approaches oriented PZT films, failure is often initiated by cracking, followed by to epitaxial thin-film growth have enabled unprecedented control thermal breakdown events. Thicker films build up the critical stress of single/multi-layer systems, emergent physical phenomena, and required for failure at lower electric fields; it appears that the critical advances in our fundamental understanding of complex oxides, stress for failure is ~ 500 MPa. Commercially available KNN films controlling defects at even the 0.1-1% level is challenging. In turn, show a strong voltage and temperature dependence to failure, and as defects (i.e., intrinsic or extrinsic in nature) play a critical role in a result, are likely to be limited to somewhat lower drive fields than the evolution of properties and phenomena. Here, we will explore PZT films. our limitations in producing complex-oxide materials with the level of control we desire to have, what those limitations mean for understanding and utilizing these materials, and the opportunities for embracing these defects as a new design parameter. We will call upon examples of processing-defect-property relationships in a range of epitaxial thin-film materials including SrTiO3, LaAlO3, NdNiO3, BaTiO3, PbTiO3, BiFeO3, and others. We will highlight how

*Denotes Presenter Electronic and Advanced Materials 2018 15 Abstracts

11:15 AM 11:45 AM (EAM-ELEC-S10-004-2018) Understanding the defect chemistry (EAM-ELEC-S10-006-2018) Investigating the Dynamic Evolution controlling DC resistance degradation in PZT films of Ceramic Materials in Energy Storage Systems (Invited) B. Akkopru Akgun*1; T. J. Bayer1; K. Tsuji1; C. Randall1; M. Lanagan2; M. McDowell*1; F. J. Quintero Cortes2 1 S. Trolier-McKinstry 1. Georgia Institute of Technology, Mechanical Engineering, Materials 1. Pennsylvania State University, Materials Science and Engineering, USA Science and Engineering, USA 2. Pennsylvania State University, Engineering Science and Mechanics, USA 2. Georgia Institute of Technology, Materials Science and Engineering, USA

One of the keys for development of piezoelectric (PZT) based In energy storage devices, as-synthesized ceramic materials evolve MEMS devices is understanding the defect chemistry controlling from their initial state either due to electrochemical reactions or the reliability and life-time, which is limited by the voltage-induced interfacial instabilities at interfaces, and such transformations resistance degradation process. Under simultaneous temperature must be understood and controlled for improved electrochemical and dc field stress, oxygen vacancies drift and eventually pile up at behavior. In my group, multiscale in situ techniques are used to the cathode, which leads to subsequent generation of electrons and reveal reaction mechanisms, degradation processes, and interfacial holes in positive-biased and negative-biased regions, respectively. transformations in energy storage materials to guide the develop- The objective of this study is to understand the difference in resis- ment of better batteries. Our recent work has used a combination tance degradation behavior between acceptor (Mn) and donor (Nb) of in situ transmission electron microscopy (TEM), in situ x-ray doped PZT films. Thermally Stimulated Depolarization Current diffraction/spectroscopy, and operando x-ray imaging methods to (TSDC), Impedance and Deep Level Transient Spectroscopy (DLTS) i) elucidate phase transformation pathways in high capacity elec- measurements were conducted to understand the difference in the trode materials and ii) understand interfacial dynamics in ceramic conduction mechanism leading to resistance degradation in PMZT electrolyte materials. For instance, both Cu2S and FeS2 electrode and PNZT films. Although the initial conductivity of PNZT film is materials show similar global transformations during reaction with lower than their Mn doped counterparts, PNZT film showed higher alkali metal ions, but the nanoscale reaction pathways differ signifi- degradation rates. The increase in an electron/hole trapping effect cantly, which influences the electrochemical behavior. Additional due to multivalent nature of Mn explains the difference in degra- research focused on using operando X-ray methods to measure dation behavior of PNZT and PMZT films. Calculated activation strain evolution in battery electrode materials will also be presented. energies from DLTS and impedance data revealed that hole hopping These results demonstrate the importance of utilizing in situ tech- between Pb2+ and Pb3+ and electron trapping by Ti4+ are two main niques to understand dynamic processes in energy materials so as to reactions that governs the degradation process in PZT films. guide the synthesis of new materials with high energy density and long lifetime. 11:30 AM (EAM-ELEC-S10-005-2018) Nucleation Studies of In-situ Sputtered Lead Zirconate Titanate Thin Films ELECTRONICS DIV S11: Superconducting C. Y. Cheng*1; K. Grove2; B. Gibbons2; R. Benoit3; D. M. Potrepka3; Materials and Applications J. Mulcahy3; G. R. Fox4; R. G. Polcawich5; S. Trolier-McKinstry1 1. Pennsylvania State University, Materials Science and Engineering, USA Superconducting Materials I 2. Oregon State University, School of Mechanical, Industrial, and Room: Citrus A Mechanical Engineering, USA Session Chair: Gang Wang, Institute of Physics, Chinese Academy 3. US Army Research Laboratory, Sensors and Electron Devices of Sciences Directorate, USA 4. Fox Materials Consulting, LLC, USA 10:00 AM 5. Defense Advanced Research Projects Agency, USA (EAM-ELEC-S11-001-2018) Electronic nematicity in a copper Various bottom electrodes and lead zirconate titanate (PZT) thin oxide superconductor (Invited) films were grown on thermally oxidized silicon substrates via in-situ J. Wu*1 sputtering without breaking vacuum. While preferred {001} orienta- 1. Brookhaven National Laboratory, Condensed Matter Physics, USA tion PZT was achieved, an impurity phase suggested to be massicot was also observed. It was found that the nucleation step, rather than Over the course of extensive experimental studies of La2-xSrxCuO4 the bulk PZT deposition step, was critical in minimizing secondary films synthesized by molecular beam epitaxy, we discovered that a phases. In addition, the type of bottom electrode used dictated the spontaneous voltage develops across the sample, transverse to the preferred crystallographic orientation of PZT. For instance, for plat- electrical current. This unusual metallic state, in which the rotational inum bottom electrodes grown in-situ, the following nucleation symmetry of the electron fluid is spontaneously broken, occurs in layers had an XRD peak intensity ratio of greater than 1 for {001} a large temperature and doping region. The superconducting state PZT relative to the impurity phase. Such samples required at least a always emerges out of this nematic metal state. thin layer of titanium annealed in a lead-rich environment to yield 10:30 AM {001} PZT, although this still yielded a small amount of massicot. For platinum bottom electrodes not grown in-situ, nucleation layers (EAM-ELEC-S11-002-2018) Single Crystal Growth and Doping of formed with little {001} PZT and the growth of platelets suggested Possible Chromium Analogues to Fe-based Superconductors to be {111}-oriented massicot were observed. Preliminary data indi- M. A. Susner*2; R. Jishi2; J. Rodriguez2; T. Bullard3; T. J. Haugan1 cated that iridium oxide bottom electrodes grown in-situ yielded 1. Air Force Research Lab, AFRL/RQQM, USA {001} and {101} PZT and little massicot phase even without any seed 2. California State University, Los Angeles, Department of Physics and layer deposition. The importance of a Ti layer deposited on top of Astronomy, USA the bottom electrode for PZT nucleation and growth in a lead rich 3. Air Force Research Lab, Aerospace Systems Directorate, USA environment will be discussed. Recent theoretical predictions have suggested that the band structure of BaCr2As2 is similar to the parent BaFe2As2 phase in such a way that doping that compresses the lattice and/or donates electrons to the may induce a superconducting ground state. We at AFRL have successfully grown both the antiferromagnetic parent phase

16 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

BaCr2As2 compound and its doped daughters in single crystal form. 11:30 AM Both the Ba(Cr1-xNix)2As2 and the Ba(Cr1-xCox)2As2 systems were (EAM-ELEC-S11-005-2018) Thermal expansion and high found to be fully miscible. These doped materials were character- magnetic field electrical transport measurements on Fe ized in terms of their fundamental magnetic, electrical, structural, substituted URu2Si2 (Invited) and thermodynamic properties in a search for superconductivity. 1 S. Ran* Correlations were made between these properties. Density func- 1. University of Maryland, Material Science and Engineering, USA tional theory is used to explain the properties we measure in terms of the electronic structure of the material and its evolution with doping. The search for the order parameter of the hidden order (HO) phase in URu Si has attracted an enormous amount of attention for the 10:45 AM 2 2 past three decades. The small antiferromagnetic moment found in (EAM-ELEC-S11-003-2018) Phase diagram of single-crystalline the HO phase is too small to account for the entropy derived from Eu(Fe1-xCox)2As2 (x ≤ 0.24) grown by transition metal arsenide the specific heat anomaly associated with the HO transition. Many flux studies suggest that the HO and a large moment antiferromagnetic G. Wang*1; W. R. Meier2; W. E. Straszheim3; J. Slagle2; S. Bud’ko2; (LMAFM) are intimately related and that a comprehensive inves- P. C. Caneld2 tigation of both phases will be useful in unraveling the nature of 1. Institute of Physics, Chinese Academy of Sciences, China order parameter of the HO phase. We have recently demonstrated 2. Ames Laboratory, Iowa State University, USA that tuning URu2Si2 by substitution of Fe for Ru offers an opportu- 3. Civil and Construction Engineering Department, Iowa State University, nity to study the HO and LMAFM phases at atmospheric pressure. USA Specifically, the substitution of the smaller Fe ions for Ru ions in

URu2Si2 acts as a “chemical pressure” and reproduces the tempera- Interplay of magnetism and superconductivity (SC) has been a ture vs pressure phase diagram. Therefore, our results provide a focus of interest in condensed matter physics over several decades. unique opportunity to carry out ambient pressure experiments EuFe2As2 has been identified as a potential platform to investigate to study the LMAFM phase. Motivated by this observation, we interactions between structural, magnetic, electronic effects and performed thermal expansion measurements, as well as electrical coexistence of magnetism and SC at similar temperatures. However, resistivity measurements in high magnetic fields, on URu2-xFexSi2 there are obvious inconsistencies in the reported phase diagrams of single crystals in both the HO and LMAFM regions of the phase Eu(Fe1-xCox)2As2 crystals grown by different methods. For transi- diagram. Interesting preliminary results have emerged from these tion metal arsenide (TMA)-flux-grown crystals, even the existence studies that shed light on the LMAFM phase and its relationship of SC is open for dispute. Here we re-examine the phase diagram of with the elusive HO phase. single-crystalline Eu(Fe1-xCox)2As2 grown by TMA flux. We found that the lattice parameter c shrinks linearly with Co doping, almost 12:00 PM twice as fast as that of the tin-flux-grown crystals. With Co doping, (EAM-ELEC-S11-006-2018) Carbon’s allotropy towards the spin-density-wave (SDW) order of Fe is quickly suppressed, becoming the lightest magnetic superconductor (Invited) being detected only up to x = 0.08. The magnetic ordering tempera- 2 3 1 2+ N. Gheorghiu* ; C. Ebbing ; T. J. Haugan ture of the Eu sublattice (TEu) shows a systematic evolution with Co doping, first goes down and reaches a minimum at x = 0.08, 1. Air Force Research Lab, AFRL/RQQM, USA then increases continuously up to x = 0.24. A new magnetic feature 2. UES, Inc., USA 3. University of Dayton Research Institute, USA is observed at temperatures below TEu. Over the whole composition range investigated, no signature of SC is observed. The electromagnetic and exchange mechanisms antagonize superconductivity and magnetism. Whether the two phenomena can 11:00 AM coexist in the same material remains a central topic in condensed (EAM-ELEC-S11-004-2018) Large negative magnetoresistance of matter research. The focus of this study is to find whether magnetic a nearly Dirac material EuMnSb2 (Invited) superconductors can be found among certain carbon allotropes. K. Yamaura*1 We are probing magnetic and transport properties of various 1. National Institute for Materials Science, Japan graphitic samples: carbon fibers, pyrolytic graphite, graphite foil, highly oriented pyrolytic graphite, natural graphite crystals, and Single crystals of EuMnSb2 were successfully grown for the first high-quality graphite powder. Samples’ electronic properties time (Fig. 1), and their structural and electronic properties were were modified towards prevalent electron or hole conduction via investigated systematically. The material crystallizes in an orthor- processes such as oxygen-ion implantation or boron intercalation. hombic-layered structure (space group: Pnma) comprising a Other samples were brought into contact with an alkane such as periodic sequence of –MnSb/ Eu/ Sb/ Eu/– layers (~1 nm in thick- octane, where the self-assembly process leads to the free protonation ness) and massless fermions are expected to emerge in the Sb layer, of the graphite’s interfaces. PPMS magneto-transport and magneti- by analogy of the candidate Dirac materials EuMnBi2 and AMnPn2 zation studies were conducted for temperatures in the range 1.9 K (A = Ca or Sr or Ba, Pn = Sb or Bi). The magnetic and specific heat to 300 K and magnetic fields up to 9 T. We find evidence for the measurements of EuMnSb2 suggest an antiferromagnetic ordering coexistence of room-temperature weak ferromagnetism and possible of Eu moments near 20 K. A characteristic hump appears in the superconductivity located at graphite’s interfaces. The observed temperature dependent electrical resistivity curve at ~25 K. A spin- features are similar to the ones found in HTS granular superconduc- flop transition of Eu moments with an onset magnetic fieldof tors with Josephson-coupled grains. Acknowledgements: The Air ~15 kOe (at 2 K) was observed. Interestingly, EuMnSb2 shows a Force Office of Scientific Research (AFOSR), The Aerospace Systems negative magnetoresistance (up to –95%) in contrast to the positive Directorate (AFRL/RQ), and United Energy Systems (UES, Inc.) magnetoresistances observed for EuMnBi2andAMnPn2 (A = Ca or Sr or Ba, Pn = Sb or Bi), providing a unique opportunity to study the correlation between electronic and magnetic properties in this class of materials. * This study was conducted by a collaboration of Changjiang Yi,1 Shuai Yang,1 Meng Yang,1 Qiunan Xu,1 Le Wang,1 Yoshitaka Matsushita,2 Shanshan Miao,1 Yuanyuan Jiao,1 Hongming Weng,1 Jinguang Cheng,1 Yongqing Li,1 Kazunari Yamaura,2 Youguo Shi,1 Jianlin Luo 1; 1IOP/CAS, China; 2NIMS, Japan.

*Denotes Presenter Electronic and Advanced Materials 2018 17 Abstracts

ELECTRONICS DIV S12: Thermal (GaN, SiC) have had a major impact by enabling the development of smaller and faster devices, researchers continue to seek disrup- Transport and Storage in Functional tive improvements in power device performance. As a result, the Materials and Devices so-called ultra-wide band gap (UWBG) semiconductors have entered the discussion with β-Ga2O3 emerging as an exciting candidate. With a band gap of ~4.9 eV and easier to synthesize than Thermal Transport and Storage AlN and Diamond, the figure of merit for β-Ga2O3 based devices Room: Orange D exceeds that of commercially available 4H-SiC and GaN. Given these Session Chair: Alp Sehirlioglu, Case Western Reserve University potential benefits of using β-Ga2O3 for power devices, the thermal conductivity of pure β-Ga O is about an order of magnitude lower 10:00 AM 2 3 than both 4H-SiC and GaN, indicating that device self-heating may (EAM-ELEC-S12-001-2018) What is the likely value of the be the limiting factor when it comes to the power handling capa- thermal conductivity of my ceramic material? (Invited) bilities of these devices. Additionally, many characteristics of real D. R. Clarke*1 devices (doping, defects, etc) will further impede phonon transport 1. Harvard University, School of Engineering and Applied Scieneces, USA within the material. This presentation will focus on thermal transport in doped β-Ga O single crystals along various crystallographic The thermal conductivity of ceramics probably span the largest 2 3 directions, as well as transport across metal/β-Ga2O3 heteroint- range of any class of materials. Some, such as AlN and SiC, have erfaces. The goal of this work is to provide researchers with new exceptional conductivities that approach that of diamond whereas perspectives that promote a “thermal-first” approach to device others, such as the ionic conductors and thermoelectrics, have design. very low values that approach those of dense polymers. Although the essential physics controlling thermal transport in materials is 11:00 AM well understood, it is often extremely difficult to compute the rele- (EAM-ELEC-S12-004-2018) Characterization of thermal vant equations with sufficient precision to be useful. Nevertheless, transport across cracks in optical materials considerable insight exists as to the likely values of the thermal B. F. Donovan*2; J. LaFlam1; R. Warzoha1 conductivity based solely on knowledge of the crystal structure, the nature of the defects and their concentration. Also, in many mate- 1. United States Naval Academy, Mechanical Engineering, USA 2. United States Naval Academy, Physics, USA rials development and device programs, the thermal conductivity is one of several materials parameters that need to be optimized. With the addition of directed energy and optical-based weaponry For this reason, precise values are often not needed. In this presen- into the Navy’s fleet, the issue of operation of sensitive optics in tation, simple guidelines will be presented for predicting the thermal extreme environments has become an area of increasing interest. In conductivity of ceramics and the assessing materials design strate- this work, we aim to identify potential sources of thermal buildup gies that can be employed for selecting desirable microstructural and in optical materials (such as BK7 glass) that have been subjected to defects. Examples will be drawn from developments in ferroelectrics, harsh environments. We aim specifically to characterize thermal thermoelectrics and thermal barrier coating materials. transport across cracked glass materials and understand heat flow at glass-glass interfaces. This characterization will be conducted with a 10:30 AM combination of thermoreflectance techniques, electro-thermal char- (EAM-ELEC-S12-002-2018) Tuning Thermal Transport in acterization, and scanning thermal microscopy. Two-Dimensional Transition Metal Dichalcogenides L. Li*1 11:15 AM 1. Boise State University, Micron School of Materials Science and (EAM-ELEC-S12-005-2018) Thermal conductivity mapping of Engineering, USA iridium oxide using a combined non-contact and contact mode scanning hot probe technique Two-dimensional transition metal dichalcogenides (2D-TMDs) with A. A. Wilson*1; M. Rivas1 the chemical formula MX2 (M = transition metal, X = chalcogen) are of great research interest due to their unique properties and poten- 1. US Army Research Laboratory, Sensors and Electron Devices Directorate, USA tial for materials-by-design applications in electronic and energy conversion applications. Having notable electrical, magnetic, optical, Iridium oxide has recently emerged as an appealing alternative to and thermoelectric properties, 2D-TMDs can be further tuned platinum as an electrode material for pyroelectric devices, demon- through substitutional dopants and heterojunctions. This presenta- strating that the films may be grown in nano-platelet form. This tion will demonstrate our newly developed computational screening increases surface area, effectively causing light trapping, which tool and strategy targeting TMD thermal management. We explored allows for control of photo-absorption at the film surface. However, phonon–electron interaction, dopant and heterojunction effects on very little information exists in the literature about the thermal phonon scattering and thermal conductance. We also engineered properties of iridium oxide, and the roughness of these light-ab- the TMD materials for desired performance by tuning their phonon sorbing films prohibits widely used thin-film thermal conductivity frequency gaps and transmission coefficients. Computational measurement techniques such as time- and frequency-domain screening generated large and rich data sets to help us identify the thermoreflectance. Alternatively, the scanning hot probe (SHP) relationships between the nature of transition metals and TMD technique, based on scanning thermal microscopy, allows for properties. Our results facilitate TMD materials design. local determination of material thermal conductivity with ultra- high resolution in the 10’s of nm, and may be used to characterize 10:45 AM nano-platelets as well as dense films. This work discusses how the (EAM-ELEC-S12-003-2018) Phonon Thermal Transport in scanning hot probe technique may be used in a combination of Ultra-Wide Bandgap β-Ga2O3 contact mode and non-contact mode (to decouple parameters that B. Foley*1; S. Graham1 often compromise the quantitative measurement capabilities of 1. Georgia Institute of Technology, George W. Woodruff School of scanning thermal microscopy) in order to determine the thermal Mechanical Engineering, USA conductivity of both the dense and nanostructured films.

Power electronic devices are critical components for the conversion and control of electrical power. While wide band gap materials

18 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

11:30 AM 10:30 AM (EAM-ELEC-S12-006-2018) Characterizing Novel Transducers (EAM-ELEC-S13-002-2018) Growth Peculiarities of for High Temperature Thermal Measurements Using Time Pb(Mg1/3Nb2/3)O3–PbTiO3 Epitaxial Thin Films on SrTiO3 Domain Thermoreflectance Substrates Using Pulsed-Laser Deposition (Invited) B. D. Butler*1; C. M. Rost1; J. L. Braun1; K. Ferri2; L. Backman3; C. Dawes2; M. Spreitzer*1; U. Gabor1; H. Uršič2; E. Tchernychova3; D. Suvorov1 2 3 2 1 T. M. Borman ; E. J. Opila ; J. Maria ; P. E. Hopkins 1. Jozef Stefan Institute, Advanced Materials Department, Slovenia 1. University of Virginia, Mechanical and Aerospace Engineering, USA 2. Jozef Stefan Institute, Electronic Ceramics Department, Slovenia 2. North Carolina State University, USA 3. National Institute of Chemistry, Department of Materials Chemistry, 3. University of Virginia, Materials Science & Engineering, USA Slovenia

Time domain thermoreflectance (TDTR) is an optical pump-probe The large number of adjustable parameters in pulsed-laser depo- technique used to measure thermal properties of material systems. sition technique enable the growth of high-quality thin films on Samples are typically coated with a thin metal transducer layer, various subsrates. In this study we systematically examined the such as aluminum or gold. At temperatures approaching 2,000°C, influence of deposition parameters used to grow 0.67Pb(Mg1/3Nb2/3) most transducers become limited by melting temperature, chem- O3–0.33PbTiO3 epitaxial thin films directly on SrTiO3 substrates ical reactions, or other phase transitions. Hafnium Nitride (HfN) is to exploit the longitudinal (d33) energy-harvesting mode in piezo- a conductive ceramic with a melting point exceeding 3300°C. It is electric micro-electro-mechanical systems. Our comprehensive estimated to have a constant reflectance of 17% and 64% at 400nm approach enabled us to effectively control the phase composition and 800nm, respectively. Iridium (Ir) has a melting temperature of of the films, involving the addition of 20 mol. % of PbO excess in 2,447°C. Our work characterizes the thermal properties of HfN and order to achieve pyrochlore-free growth. Additionally, we showed Ir, respectively, and investigates their viability as transducers for that even in pyrochlore-free films the structure and performance of TDTR measurements at high temperatures to the point of thermo- the films are strongly affected by the growth kinetics. Deposition in dynamically-driven failure. Thermal conductivity is measured as higher ambient pressure resulted in a lower density of anomalies in a function of temperature for HfN and Ir, respectively, and ther- the film structure, yielding a twofold increase of the permittivity and moreflectance coefficients are measured and compared to that of enhanced local piezoelectric response. Our findings emphasize the typical transducers. Thermal conductivities for MgO, Al2O3, SiO2, importance of detailed structural analysis as a means of improving and diamond substrates are measured using the aforementioned the electrical properties of thin films and provide a model for other thin films as transducers to test material reliability. Results and multicomponent materials. implications for future high temperature TDTR measurements are discussed. This work is supported by the U.S. Office of Naval 11:00 AM Research MURI program (grant No. N00014-15- 1-2863). (EAM-ELEC-S13-003-2018) Utilizing Cold Sintering Process for the Fabrication of Microwave dielectric materials and devices 1 5 1 4 2 3 ELECTRONICS DIV S13: Advanced J. Guo* ; N. Pfeiffenberger ; A. Baker ; H. Guo ; M. Lanagan ; C. Randall 1. Pennsylvania State University, USA Electronic Materials: Processing, Structure, 2. Pennsylvania State University, Dept. of Engineering Science and Properties, and Applications Mechanics, USA 3. Pennsylvania State University, Materials Science and Engineering, USA 4. Pennsylvania State University, Materials Research Institute, USA Advanced Electronic Materials I: Processing 5. SABIC, USA Room: Orange C Session Chairs: Satoshi Wada, University of Yamanashi; High frequency dielectric materials are of interest for a wide Matjaz Spreitzer, Jozef Stefan Institute variety of applications, such as, electronic packaging, substrates, and functional components including filters, baluns, couplers, 10:00 AM antennas and metamaterials. According to the different sintering (EAM-ELEC-S13-001-2018) Strange Low Temperature temperatures, typical dielectric ceramics are categorized into high Preparation of Perovskite-based Nano-complex Ceramics by temperature co-fired ceramics (HTCC), low temperature co-fired Solvothermal Solidification Method (Invited) ceramics (LTCC) and ultra-low temperature co-fired ceramics S. Wada*1 (ULTCC). In the case of these three categorizes, the respective sintering temperature ranges of ceramics are 1200-1800 °C, 1. University of Yamanashi, Material Science and Technology, Japan 900-1000 °C, and 400-700 °C, respectively. Recently, we developed For next-generation material science, interface engineering is a new sintering approach, namely “Cold Sintering Process” (CSP), very key issue, and it can be expected that new phenomena and which can enable densification at an extremely low tempera- enhanced properties are originated from interface with structure ture (lower than 300 °C) with the assist of a transient liquid phase, gradient region. Recently, a new technique was proposed to prepare such as water and acids. The low sintering temperature makes it nano-structured ceramics with heteroepitaxial interfaces between possible to co-sinter thermoplastic polymers and ceramic materials barium titanate (BaTiO3, BT) and potassium niobate (KNbO3, KN) in a one-step sintering process. In this work, CSP is introduced to prepared at low temperatures below 300 deg. C, and their dielec- fabricate microwave and packaging dielectric materials, including tric and piezoelectric properties were enhanced because of their ceramics (bulk monolithic substrates and multilayers) and ceram- heteroepitaxial interfaces. To explain the above results, we proposed ic-polymer composites. Dense ceramics and composites with the following hypothesis, i.e., KN had larger cell volume by 0.5 % excellent dielectric properties were obtained by CSP at 120 °C, than that of BT, and BT unit cell was expanded by epitaxial junc- indicating that CSP provides an effective strategy for the ceramic tion with KN. To confirm the above idea, we prepared BT-KN packaging and microwave device development. nano-structured ceramics were prepared by solvothermal method in this study, and their dielectric properties were compared on the view of unit cell volume change of BT. After the reaction, the compacts were washed by ethanol, and dried at 200 deg. C.

*Denotes Presenter Electronic and Advanced Materials 2018 19 Abstracts

11:15 AM energy storage properties were investigated by impedance analyzer (EAM-ELEC-S13-004-2018) Low temperature sintering and ferroelectric analyzer. Single phase and dense Na(Nb,Ta) 5+ techniques: Paving the way to new ceramic materials O3 ceramics could be obtained by SPS. Reduction of Nb was 1 3 2 1 confirmed in Nb-rich compositions. The Tc temperature decreased T. Herisson de Beauvoir* ; A. Ndayishimiye ; J. Guo ; Z. Xuetong ; 3 3 3 1 with the increased of x. Weak double P-E loops could be observed G. Goglio ; C. Elissalde ; M. Josse ; C. Randall for x=0.4 and x=0.6 compositions. The temperature dependent 1. Material Research Institute - Pennsylvania State University, USA dielectric permittivity exhibited hysteresis for x=0.2 and x=0.4 2. Pennsylvania State University, Materials Science and Engineering, USA compositions. The dielectric loss decreased with the increase of x. 3. ICMCB-CNRS, France The energy storage properties were improved with the increase in Ta 3 A huge activity on lowering the processing temperature of ceramics content. Maximum energy density of ~0.90 J/cm could be obtained has been recently observed, more specifically about sintering step. for x = 0.6 composition with the BDS of 159 kV/cm and efficiency Not only this allows for high economic impact for ceramic industry of 87.5%. and a high improvement for environmental purpose through drastic 12:00 PM energy savings, but it also opens new opportunities in terms of material design. Recent progress in Spark Plasma Sintering and Flash (EAM-ELEC-S13-007-2018) Ceramics Intergranular Contacts in sintering, but also Hydrothermal Hot Pressing and the recent devel- the Frame of Fractal Hull opment of Cold Sintering Process brought sintering temperatures V. Mitic*1; L. Kocic2; V. Paunovic2 below 300 °C, down to ambient temperatures. As this new field is 1. Serbian Academy of Sciences, Institute of Technical Sciences, Serbia gaining more and more interest, new opportunities arose, leading 2. Faculty of Electronic Engineering, University of Nis, Serbia to the design of ceramic-polymer type composites, or sintering molecular or even hydrated phase. The combination of both low Responsibility of intergranular contacts in ceramics materials sintering temperature and short sintering time lead to widening obtained by sintering process for its characteristics from mechanical sintered materials scope and in some cases, preserve small grain to electric or optical is well known fact. The role of liquid sintering sizes of nanometer scale. The aims of the present discussion are, in phase has special importance in forming such contacts is empha- a first place, to highlight the various results observed using different sized. It is helpful to introduce a 3D object formed by a fractal body sintering techniques (CSP, HHP, FAST, …), through comparative moving around the ceramics grain, forming fractal Minkowski study allowing to identify similarities and discrepancies, and in a hull (FMH). Here, some properties of FMH are studied and some second place to give an overview of the actual new material’s devel- applications are suggested. This leads to a natural generalization of opment possibilities offered by such processes and their possible the classic hull, introducing fractal forms, which, helps in realistic combination. description of the grains surface. This concept is useful in defining the measure of closeness between two or more grains from disjoint 11:30 AM FMH’s. In combination with space configuration of grains’ network (EAM-ELEC-S13-005-2018) Freeze-Casting of High Temperature such closeness measure introduce fractal configuration and measure Dielectric Composites of intergranular contacts of different thickness. It causes many versa- 2 3 1 tile microelectronic situations that implies corresponding material E. Patterson* ; M. Baczkowski ; E. Gorzkowski behavior. Using FMH, the extreme situations: contact – no contact 1. Naval Research Lab, USA are refined to several sub-situations that then explain some details 2. ASEE, USA connected to micro-capacities, thermodynamics, ferroelectric etc. in 3. University of Connecticut, USA terms of fractal dimension of the hull. Freeze-casting has been used to construct ceramic-polymer composites in which the two phases are arranged in an electrically parallel BASIC SCIENCE DIV S4: Fundamentals of configuration. By doing so, the composites exhibit dielectric constant (K) up to two orders of magnitude higher than that of composites Mechanical Response with ceramic particles randomly dispersed in a polymer matrix. In this study, the technique has been successful with aqueous slurries Mechanical Behavior for a variety of pH values that were frozen uni-directionally to form Room: Nautilus C templates such that ceramic aggregates are aligned in the tempera- Session Chairs: Ivar Reimanis, Colorado School of Mines; ture gradient direction. Freeze-casting is a versatile processing technique that has been demonstrated to work with many ceramic Gerhard Dehm, Max-Planck-Institute for Eisenforschung GmbH systems. In this paper the continued study of freeze-cast processing 2:00 PM of composites based around non-saturating Bi(Zn Ti )O – BaTiO 0.5 0.5 3 3 (EAM-BASIC-S4-001-2018) Chemo-Mechanical Failure ceramics for use in high power capacitor applications are discussed. Mechanisms in Ceramic Nanocomposites (Invited) Several processing parameters, including dispersant, choice of 1 freeze-casting mold material, polymer composition, and slurry pH B. W. Sheldon* were examined. The various effects on the composite dielectric 1. Brown University, School of Engineering, USA properties, polarization hysteresis, and composite microstructure The volume changes that are associated with composition variations will also be presented. in a solid can induce significant stresses, when these expansions 11:45 AM or contractions are physically constrained. These phenomena are (EAM-ELEC-S13-006-2018) Dielectric and energy storage important in a variety of energy-related materials, where they lead to complex interactions between electrochemical and mechanical properties of Na(Nb1-xTax)O3 ceramics prepared by spark plasma sintering driving forces. We have employed in situ measurements of these 2 1 stresses along with a variety of other in situ and ex situ characteriza- J. Bian* ; D. Suvorov tion methods, to obtain critical information about how the relevant 1. Jozef Stefan Institute, Advanced Materials, Slovenia mechanisms operate in different types of materials. One important 2. Shanghai University, Departemnt of Inorganic Materials, China example is ceramic electrolytes which are currently receiving wide-

spread attention for applications in solid state batteries. The high Na(Nb1-xTax)O3 (x=0.2,0.4,0.6,0.8) ceramics were prepared by spark plasma sintering (SPS). The structure and microstructure were char- elastic modulus and relatively low fracture toughness of these mate- acterized by XRD, SEM,TEM and XPS analysis. The dielectric and rials can be problematic. In considering different approaches for 20 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts creating damage tolerant structures, it is important to recognize that 3:15 PM the toughening mechanisms in these materials can be limited by (EAM-BASIC-S4-004-2018) Organically linked iron oxide the relatively small dimensions that are relevant in typical batteries. nanoparticle supercrystals with exceptional isotropic mechanical Thus nanoscale reinforcements are a logical option for improving properties fracture resistance. Recent experiments and analyses which explore 1 1 1 1 1 G. A. Schneider* ; B. Domenech ; D. Giuntini ; B. Bor ; D. Benke relevant failure mechanisms and fracture toughness in these and 1. Hamburg University of Technology, Germany other nanostructured ceramics will be presented. It is commonly accepted that the combination of the anisotropic 2:30 PM shape and nanoscale dimensions of the mineral constituents of (EAM-BASIC-S4-002-2018) Ferroelastic switching as a route to natural biological composites underlies their superior mechanical enhanced toughness: Understanding the role of coercive stress properties when compared to those of their rather weak mineral (Invited) and organic constituents. Here, we show that the self-assembly C. S. Smith1; J. A. Krogstad*1 of almost monodisperse iron oxide nanoparticles in supercrystals 1. University of Illinois at Urbana-Champaign, Materials Science and linked together by a thermally induced crosslinking reaction of oleic Engineering, USA acid molecules leads to a nanocomposite with exceptional bending modulus of 114 GPa, nanohardness of up to 4 GPa and microbeam In the earliest descriptions of ferroelastic toughening, terms such as strength of up to 630MPa. By using a nanomechanical model, we the transformation strain, coercive stress and process zone param- determined that these exceptional mechanical properties are domi- eters were included following other crack tip shielding models. In nated by the covalent backbone of the linked organic molecules. the years that have followed, constitutive models have become more Because oleic acid has been broadly used as nanoparticle ligand, sophisticated, incorporating crystal orientation, rate behaviors, and our crosslinking approach should be applicable to a large variety of several other factors. However, further development of these models nanoparticle systems. has been limited by the paucity of experimental observations linking ferroelastic switching with critical, yet common, microstructural 3:30 PM variations (i.e. grain size, nearest neighbor orientations, secondary/ (EAM-BASIC-S4-005-2018) Bond length, elastic and thermal grain boundary phases, etc.). Here, we will present a systematic properties as a function of crystallite-size in unary nano-oxides experimental approach to activating ferroelastic switching in specific 1 S. Chan* microstructural configurations, wherein each grain contains a single 1. Columbia University, Applied Physics, USA domain. Exploration of single domain grains via in situ microscopy techniques further enables study of ferroelastic domain nucleation, Lattice-parameter of nano-oxides expands 0.1 to 0.5% as size which is anticipated to be a much more efficient toughening route, decreases to ~5nm from micron-size for five oxides suggesting a but also more likely to be preempted by fracture. Distinguishing negative surface stress in each case. The five unary oxides are CeO2, between domain nucleation events and domain motion events will MgO, Cu2O, Fe3O4, and Co3O4. This is different from the posi- shed light on the use and interpretation of coercive stress in the tive surface stress observed earlier in nanoparticles of noble metals. context of ferroelastic toughening. Surface stress can be calculated from the measured lattice-expansion as oxide crystallite-size decreases. This investigation is possible 3:00 PM because of the mono-dispersed nature of the nano-oxide in each (EAM-BASIC-S4-003-2018) Combining high strength and size-batch. We have also studied the pressure and thermal response moderate ductility in a novel ceramic coating: A combined ab of the lattice-parameter of nano-ceria and nano-MgO as a function initio and micromechanical study on Mo2BC of crystallite-size. Hence, bulk modulus (B) and coefficient of lattice R. Soler*1; S. Gleich1; H. Bolvardi2; C. Kirchlechner1; J. M. Schneider2; thermal expansion (CLTE or alpha) were measured a function of C. Scheu1; G. Dehm1 crystallite-size. Bulk modulus peaks around 33nm for nano-ceria 1. Max-Planck-Institute for Eisenforschung GmbH, Germany and 14nm for nano-MgO. In both cases there is a quick decline as 2. RWTH Aachen University, Germany size further decreases. The coefficients of lattice thermal expansion in both cases decrease rapidly after 15nm to ~60% of the bulk Combining high hardness, extreme stiffness, and moderate tough- values. The findings have a number of implications for the bonding, ness are vital when developing new advanced ceramic coatings. surface-stress and elastic energy stored in thee nanoparticles. Within this study, we propose a novel design strategy to develop new material systems that combine these traditionally self-excluding mechanical properties. The strategy comprises: (i) ab initio calcula- BASIC SCIENCE DIV S5: Morphology tions, used to conceive new systems with tuned chemical structures. Evolution and Microstructure Here, focus is laid on the valence electron concentration (VEC) as a predictor of the fracture toughness. (ii) Combined physical vapor Characterization deposition processes and advanced characterization techniques, used to synthesize and characterize the ab initio designed phases. Modeling and Characterization And (iii) state-of-the-art nanomechanics, used to probe the mechan- Room: Nautilus B ical properties of these microscale material systems. Within this talk, Session Chair: Dan Lewis, Rensselaer Polytechnic Institute a study preformed on X2BC (X=Ti, V, Zr, Nb, Mo, Hf, Ta, W) phases will be shown. Emphasis will be laid on the Mo2BC system, revealed 2:00 PM as a very hard (∼25 GPa), very stiff (∼350 GPa), and moderately (EAM-BASIC-S5-008-2018) Microstructure and Kinetics ductile (∼4 MPa√m) material. Mo2BC films deposited at various Associated with First-Order Phase Transformations (Invited) temperatures will be analyzed with respect to their degree of crys- J. Rickman*1 tallinity, grain size, and chemical homogeneity to elucidate how the 1. Lehigh University, Materials Science and Engineering, USA microstructure influences the mechanical properties. Finally, some conclusions on the validity of the VEC as a predictor of the fracture We describe the evolution of spatio-temporal correlations associated toughness in X2BC phases will be drawn. with a first-order phase transformation. In particular, we examine the impact of spatial correlations on the correlation functions that characterize the transformation and outline the quantification of the resulting microstructures. Computer simulation is used to examine *Denotes Presenter Electronic and Advanced Materials 2018 21 Abstracts a variety of nucleation and growth scenarios, both in bulk and thin are well below 50nm, which is a technological challenge. One tech- films, and various metrics are proposed to characterize associated nique that will be highlighted is the NRL developed Enhanced High microstructures. Finally, we show that, in many instances, one can Pressure Sintering (EHPS) approach. EHPS incorporates strin- understand nucleation and growth processes in terms of simple gent environmental control and utilizes high pressures to exploit stochastic geometric models. the increased pristine surface potential of nanoparticles for surface -energy-driven densification. Importantly, fully dense nanostruc- 2:30 PM tures can be synthesized with negligible change to the pre-sintered (EAM-BASIC-S5-009-2018) In-situ SEM study of crystal faceting crystallite length scales. Using this approach, fully-dense nano- and surfaces during selective reduction of metals from oxides crystalline ceramics with grain sizes <10nm have been synthesized (Invited) allowing rigorous evaluation of standing theories in the mechanical S. T. Misture*1 behavior of ceramics, including Hall Petch break down and indenta- 1. Alfred University, MSE, USA tion size effects.

Selective reduction of metallic nanoparticles from oxides is an 3:45 PM important process for catalyst preparation. We demonstrate the use (EAM-BASIC-S5-012-2018) Innovative Processing and Scalable of in-situ SEM and diffraction for the study of particle morpholo- Consolidation of Metal-Ceramic Nanocomposites gies and catalyst microstructures during reduction and reoxidation K. Anderson*1; R. P. Vinci1; H. M. Chan1 reactions. Maturation of the catalyst microstructure via redox reac- 1. Lehigh University, USA tions dramatically improves performance in some cases, and in-situ FESEM provides the first hints at the key microstructural features Nanoscale metal-ceramic composites offer unique and exciting leading to performance enhancements. Beginning with highly properties, but are limited by complex processing requirements. faceted oxides, the reduction reaction creates crystallographical- Exploiting phase transformations such as eutectoid decomposition ly-oriented surface cracking and yields complex surfaces decorated and partial reduction of mixed oxides presents a straightforward by metal nanoparticles. While quantification of the microstruc- means of producing composites with tunable microstructures. tures is not yet feasible, the study demonstrates that, for example, These reactions were employed using powder compositions in the activation of CO2 on surface features directly scales to sulfur toler- Co-Ti-O and Cu-Al-O systems. CoTiO3-TiO2 composites were ance during reforming reactions. Insights into beam damage when generated through a eutectoid transformation from the CoTi2O5 imaging at high temperature are also included. phase. Subsequently applying partial reduction to this composite

produces a Co-TiO2 composite with a novel microstructure. 3:00 PM Cu-Al2O3 composites were created through the partial reduction (EAM-BASIC-S5-010-2018) Surface Faceting Behavior in NiO- of the CuAlO2 phase. By varying time and temperature both the MgO eutectoid and partial reduction reactions can be controlled to yield D. Lowing*1; C. Handwerker1; J. Blendell1 composite microstructures of tunable scale, including nanocompos- 1. Purdue University, USA ites. By using powders, bulk composite specimens can be produced through a scalable process utilizing SPS to minimize coarsening. NiO-MgO in an isomorphous alloy system with Wulff shapes that The effect of processing variables on the resulting microstructures change from predominantly (100) and rough regions for MgO to will be discussed in reference to the morphology and scale of the (100) and (111) for NiO measured using shape transitions of alloy composites, as well as the crystallographic relationships between powders annealed in air at 1500C. In this study, the temperature the phases. Microstructures were characterized through XRD, SEM, dependence of faceting transitions in MgO-NiO were measured EBSD, and TEM. using a combination of AFM and EBSD on polished, then annealed, polycrystals, thus providing a range of surface normals and orien- 4:00 PM tation constraints. The population of facet orientations, the extent (EAM-BASIC-S5-013-2018) Modeling Domain and Topological of rough regions in the Wulff shape, and the size and stability of Defect Structure Evolution in Hexagonal Manganite Using Phase- the dominant facets were measured along with the effect of grain field Simulations (Invited) boundary grooving on facet formation as a function of composition F. Xue1; X. Wang2; S. Cheong3; L. Chen*1 and temperature. Individual grain surfaces were tracked over time 1. The Pennsylvania State University, Materials Science and Engineering, to characterize facet nucleation and growth/coarsening. Models USA for how fully faceted grain surfaces might evolve will be presented 2. Beijing University of Technology, China and specific challenges with respect to fabricating dense samples in 3. Rutgers University, USA MgO-NiO system will be discussed.

Hexagonal manganite h-REMnO3 (RE, rare earths) is one important 3:15 PM type of multiferroic improper ferroelectrics displaying intriguing (EAM-BASIC-S5-011-2018) Novel Processing Routes to Bulk domain and topological defect evolution. The six domain variants

Nanostructured Ceramics (Invited) in h-REMnO3 form vortex and antivortex cores, or generally called E. Gorzkowski*1 “topological defects”. We obtain the temporal and spatial evolu- 1. Naval Research Lab, USA tion of the vortex domain structures using phase-field simulations and explore the mesoscale mechanisms for the vortex-antivortex At the US Naval Research Lab we have been utilizing and devel- annihilation, evolution of vortex loops, and domain wall motion oping several new processing routes to tailor unique microstructures with and without external electric fields. It is demonstrated that (fully dense bulk nanostructured) in metals and ceramics. These the vortex motion and vortex-antivortex annihilation control the techniques include 2 stage sintering, aerosol deposition, high-pres- kinetics of domain structure evolution. It is discovered that the sure processing, microwave sintering, and electrically assisted vortex loops may undergo three types of topological transfor- sintering. The impetus is the many theoretical and experimental mations, i.e., shrinking, coalescence, and splitting in analogy to studies showing tremendous enhancements in functional prop- dislocations. Furthermore, it is shown that an in-plane strain can erties of nanostructured materials including magnetic exchange unfold the vortices into single-chirality striped domains. The depen- coupling, thermoelectric energy conversion, and mechanical dences of the stabilities of the vortex domains and striped domains response. However, these improvements are generally only expected on temperature and strain will be discussed. when porosity is negligible and the microstructural length scales

22 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

ELECTRONICS DIV S6: Electronics gigahertz frequency regime. We use scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS)

Materials for 5G Telecommunications to identify barium and (SrO)2 fault placement, and find high quality Applications films. 3:00 PM Electronics Materials for 5G Telecommunications (EAM-ELEC-S6-009-2018) Broadband nonlinear dielectric Applications II spectroscopy of materials with polar nano-regions (Invited) Room: Magnolia A/B A. Hagerstrom*1; E. Marksz2; C. Long1; N. Orloff1 Session Chairs: Nate Orloff, NIST; Thomas Wallis, National 1. National Institute of Standards and Technology, Communications Institute of Standards and Technology Technology Laboratory, USA 2. University of Maryland, Materials Science And Engineering, USA 2:00 PM (EAM-ELEC-S6-007-2018) Microwave Characterization of Ferroelectric materials are often characterized by the dependence Nanomaterials for 5G Applications (Invited) of their permittivity (also called dielectric constant) on a static elec- T. M. Wallis*1; S. Berweger1; P. Kabos1 tric field. However, in many applications of interest, a circuit must be dynamically reconfigured to adapt to a changing environment. 1. National Institute of Standards and Technology, Applied Physics In these cases, a circuit’s tuning speed is an important figure of Division, USA merit. This figure of merit is ultimately determined by the mate- Radio frequency (RF) nanoelectronics focuses on the study and rial’s dynamics under a time-varying applied electric field. More engineering of RF and microwave devices that are enabled by specifically, tuning speed is determined by the nonlinear permittivity – nanotechnology. The application of RF nanoelectronic devices a quantity that is fundamentally inaccessible to linear measurements to advanced applications such as 5G communications will only like impedance spectroscopy, and cannot be inferred from a material’s be realized with accurate measurements of nanomaterials. Early tuning under a static field. In materials with polar nano-regions, measurement approaches extended on-wafer, measurement tech- the nonlinear permittivity is expected to have non-trivial frequency niques to devices that incorporate nanoscale building blocks, dependence from millihertz to terahertz. To capture this frequency including nanowires and nanotubes. In general, these techniques dependence in a model, we require broadband measurements. Here require calibration procedures that enable the scattering param- we report measurements of the 2nd order nonlinear permittivity eters of the device or material under test to be de-embedded from of a 1 micron thick Ba0.5Sr0.5TiO3 film grown on a LaAlO3 substrate the effects of the test equipment. Beyond overall device character- by pulsed laser deposition. We characterized nonlinear permittivity ization, there is an additional need for microwave measurements from DC up to 25 GHz, and provide a phenomenological model that are spatially localized, providing insight into the impacts of based on Landau-Ginsburg-Devonshire theory. intra-device defects, interfaces, and other localized material proper- 4:00 PM ties. An effective method is to combine the nanometer-scale spatial resolution of scanning probe microscopy with broadband sensitivity (EAM-ELEC-S6-010-2018) Enhanced Quality Factor of in the frequency range from 100 MHz to 40 GHz, thus producing Mg2TiO4-based Ceramics at Microwave Frequencies a “near-field scanning microwave microscope” (NSMM). A further E. Kim*1 objective is to use modeling and simulation to extract intrinsic prop- 1. Kyonggi University, Department of Materials Engineering, Republic of erties of nanomaterials from both scattering parameter and NSMM Korea measurements. Microwave dielectric ceramics with low loss are of increasing 2:30 PM interest for 5G wireless communication systems, such as global (EAM-ELEC-S6-008-2018) Defect Mitigating communication satellites, mobile communications, and radar detec-

(SrTiO3)n(BaTiO3)mSrO Superlattices for mmWave Tunable tors. For the effective search and develop the microwave dielectric Dielectrics (Invited) ceramics with high quality factor, the relationships between micro- N. Dawley*1; X. Lu2; A. Hagerstrom2; G. Olsen3; M. Holtz3; C. Lee1; J. Zhang1; wave dielectric properties of Mg2TiO4-based ceramics with inverse C. Fennie3; D. Muller3; N. Orloff2; J. Booth2; D. Schlom1 spinel structure and the structural characteristics were investigated. By substitution of tetravalent cation, the characteristics of 1. Cornell University, Materials Science and Engineering, USA the bond between the cations and oxygen ions in oxygen octahedra 2. NIST, USA can be modified to affect the dielectric properties of Mg2TiO4- 3. Cornell University, Applied and Engineering Physics, USA based ceramics. Typically, two types of cation substitutions will be 5+ 5+ 5+ ≤ ≤ The Ruddlesden-Popper (RP) superlattice series, (ABO3)nAO, discussed; Mg2Ti1-x(Mg1/3B2/3)O4 (B=Nb ,Ta ,Sb ) (0.025 x 0.15), has been identified as a defect mitigating structure via a proposed and Mg2Ti0.95(MgxNb0.8-0.4x)0.05O4 (0.0≤x≤1.0). Quality factor (Qf) of mechanism in which the (AO)2 layer accommodates the local the specimens was dependent on the bond valence of Ti-site and non-stoichiometry of the crystal by changing its area. In the strained packing fraction of Mg2TiO4-based ceramics. The dielectric constant

(SrTiO3)nSrO thin film phase we have demonstrated record tunable (K) and temperature coefficient of resonant frequency (TCF) of the dielectric performance at gigahertz (mmWave) frequencies, a region specimens will also be discussed based on the structural characteris- where point defects significantly contribute to dielectric loss. In tics of inverse spinel structure. contrast, the parent phase commonly used for frequency tunable 4:15 PM microwave circuit elements, BaxSr1-xTiO3, experiences large attenuation at gigahertz frequencies arising from dielectric loss related to (EAM-ELEC-S6-011-2018) Continuously tunable acoustic- point defects. In this work we use molecular-beam epitaxy (MBE) wave-resonator-based RF filters for next generation wireless communication transceivers (Invited) to grow related RP phases containing BaxSr1-xTiO3, specifically 1 (SrTiO3)n(BaTiO3)mSrO. The first five members of this RP homolo- D. Psychogiou* gous series (n = 1- 5) have been grown on DyScO3 (110) using MBE 1. University of Colorado, Boulder, Electrical Computed and Energy and characterized by x-ray diffraction. We use density functional Engineering, USA theory (DFT) to predict and understand the ferroelectric properties of these films. In-plane measurements of the dielectric constant Emerging wireless communication systems are increasingly calling have been made as a function of temperature and frequency in the for RF front-ends with multi-functional and multi-standard *Denotes Presenter Electronic and Advanced Materials 2018 23 Abstracts operability which in turn create the need for RF filters with small (MrT) technique to achieve the broadband accuracy of multiline physical size, low loss and adaptive transfer function. Whereas TRL without destroying the sample. Instead of multiple coplanar acoustic-wave RF filters such as the ones using SAW or BAW reso- waveguide transmission lines, our technique uses multiple coplanar nators have been identified as the key filtering technology for 4G/5G waveguide short and open reflects that have different offset lengths, RF front-ends, their operation is limited by narrow fractional band- and a 10x10mm square of material. This advancement in material 2 width (FBW, << electromechanical coefficient kt ) and the lack of measurement will provide quicker, more accurate electrical proper- transfer function adaptivity. In response to the aforementioned ties for a broader range of materials. limitations, we have developed a new class of miniaturized RF filters in which acoustic-wave resonators are effectively combined with electromagnetic elements. The proposed RF design methodology is ELECTRONICS DIV S8: Multifunctional based on hybrid acoustic-wave lumped-element resonator (AWLR) Nanocomposites arrays that facilitate the realization of a diverse number of transfer functions which are of critical importance to modern RF front-ends. These include quasi-elliptic bandpass filters, reflective- and absorp- Thin Film Growth: A STEM Study tive- type bandstop filters as well as filters with multi-band response. Room: Orange D More importantly, the proposed AWLR RF design approach allows Session Chair: Hyoungjeen Jeen, Pusan National University for the first time the realization of acoustic-wave filters with contin- 2:00 PM uously tunable transfer function and fractional bandwidth >k 2. t (EAM-ELEC-S8-001-2018) Native formation of oxide/oxide and 4:45 PM oxide/nitride nano-composites (Invited) (EAM-ELEC-S6-012-2018) Tunable Photoconductive Resistor for J. LeBeau*1; J. Dycus1; W. Xu1; P. Bowes1; K. Mirrielees1; E. D. Grimley1; Multi-State Calibrations and Materials Characterization D. Irving1 J. Drisko*1; X. Ma2; J. Davila-Rodriguez1; J. Booth1; A. Feldman1; F. Quinlan1; 1. North Carolina State University, Materials Science & Engineering, USA

1 1 N. Orloff ; C. Long In this talk, I will show how certain material surfaces can serve as the 1. National Institute of Standards and Technology, USA template for native two-dimensional multilayer nano-composites. 2. Lehigh University, USA When pristine material surfaces are exposed to air, highly reactive Millimeter-wave materials characterization is an essential tool in the broken bonds can promote the formation of surface oxides with development of 5G technologies, high-frequency electronics, next structures and properties that differ from bulk. Determination of the generation computing, fundamental materials science, and more. oxide structure, however, is often elusive through the use of indirect Unfortunately, raw millimeter-wave measurements are typically diffraction methods or techniques that probe only the outer most dominated by systematic errors introduced by cables, connectors, layer. Using aberration corrected scanning transmission electron adaptors, and probes. To correct these systematic errors, one must microscopy, I will show how we can directly reveal, and as a function measure a set of reference standards with known electrical prop- of depth, the structure of native two--dimensional oxide compos- erties. These measurements are time consuming and introduce ites that form on Al/GaN and SrTiO3 surfaces. In the case of the uncertainty due to the variability in connections. Here, we present nitrides, I’ll demonstrate that the oxide layers are composed of tetra- a silicon photoconductive device that can be placed into multiple hedra--octahedra cation--oxygen units, similar to bulk β-Ga2O3. known electrical states by applying varying intensities of laser light. I will also highlight our recent work on imaging (110) SrTiO3 We show that this multi-state device can replace a full set of calibra- surfaces via in-situ STEM at temperatures up to 900C where peri- tion artifacts, potentially making the error correction process much odic surface defects, similar to dislocations, are found. Through simpler and faster. This demonstration opens the door to new types STEM imaging, electron energy loss spectroscopy, and density func- of multi-state devices based on other materials systems with tunable tional theory, I will discuss the combined role of lattice misfit and electrical properties while also offering new possibilities such as the charge compensation dictating the observed nano-composite surface creation of self-calibrating devices. structure. 5:00 PM 2:30 PM (EAM-ELEC-S6-013-2018) Nondestructive Electrical Property (EAM-ELEC-S8-002-2018) Atomic-Scale Analysis of Phases of Measurements by Mutlireflect Thru to 110GHz Layered In2Se3 for high performance photodetectors (Invited) 1 N. B. Popovic*2; J. Drisko2; S. E. Shaheen1; E. Garbozi2; C. Long2; N. Orloff2 Z. Wang* 1. University of Colorado, Boulder, Electrical Engineering, USA 1. International Iberian Nanotechnology Laboratory (INL), Department of Quantum Materials, Science and Technology, Portugal 2. National Institute of Standards and Technology, USA

As 5G communication systems are being developed, understanding III-VI semiconductors are currently being investigated as potential the electrical properties of prospective materials quickly and accu- candidates for optoelectronic and phase change memory devices. rately is important. While there are many ways to measure electrical Among several III-VI semiconductors, In2Se3 is an interesting mate- properties of materials, broadband techniques are particularly rial due to its multiple phases and excellent optical properties. In2Se3 useful. One way to measure broadband electrical properties is to is a direct bandgap material with a layered structure. There are at fabricate electrical devices directly onto the material-of-interest. least five different phases of In2Se3 (α, β, γ, δ, and κ). The α and This is time-consuming, expensive, and destructive. Alternatively, β -phases can crystallize in both α(3R) and α(2H) crystal structures a nondestructive method to measure electrical properties places while γ -phase has a defective wurtzite structure. The κ–phase is the material-of-interest onto an electrical measurement device, reported to have a structure more similar to the α-phase with larger often referred to as flip-chip. The most accurate broadband elec- unit cell. For device applications, it is important to have single phase trical measurement technique uses multiple coplanar waveguide materials because different phases of In2Se3 can co-exist. Here, we transmission lines that have different lengths, called multiline investigate how growth temperature, fluxes and type of substrates thru-reflect-line. However, combining flip-chip and multiline TRL influence the growth of In2Se3 using molecular beam epitaxy. We requires machining the material into a specific geometry, which is have found that Se-rich and high temperatures favour growth of destructive. Here, we combined flip-chip with a multireflect thru β phase In2Se3 while γ phase is obtained in In-rich conditions and low temperatures on GaAs (100) substrates. Within the same parameter

24 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts range, γ phase was predominant on GaAs (111) A substrates. The 4:15 PM phases of In2Se3 on mica substrates can also be controlled by tuning (EAM-ELEC-S8-005-2018) Synthesis of Ruddlesden-Popper the growth conditions. We also combine scanning transmission strontium iridate epitaxial thin films by kinetic control electron microscopy with density functional theory calculations to 1 1 1 4 1 3 2 X. Liu* ; Y. Cao ; B. Pal ; S. Middey ; M. Kareev ; Y. Choi ; P. Shafer ; investigate atomic structure of the grown In Se and the defects. 3 2 1 2 3 D. Haskel ; E. Arenholz ; J. Chakhalian 3:00 PM 1. Rutgers University, Physics & Astronomy, USA (EAM-ELEC-S8-003-2018) Metrology of polar displacements 2. Lawrence Berkeley National Laboratory, USA across interfaces and domain walls in complex oxides: A high 3. Argonne National Laboratory, USA 4. Indian Institute of Science, India resolution aberration-corrected electron microscopy study (Invited) We report on the selective fabrication of high-quality Sr2IrO4 and 1 N. Alem* SrIrO3 epitaxial thin films from a single polycrystalline Sr2IrO4 target 1. Pennsylvania State University, Materials Science and Engineering, USA by pulsed laser laser. We discover that within a relatively narrow range of substrate temperature, the oxygen partial pressure plays a Structural distortions at domain walls and interfaces in complex critical role in the cation stoichiometric ratio of the films, and trig- oxides can directly tune the resulting macroscale physical and gers the stabilization of different Ruddlesden-Popper (RP) phases. electronic properties leading to ferroelectricity, multiferroics, photo- Resonant X-ray absorption spectroscopy measurements taken at voltaic behavior, and two dimensional electron gas. While domain Ir L-edge and O K-edge confirm the formation of proper chemical walls and interfaces have been a well-studied subject for decades, composition for each RP phase, demonstrate the presence of strong little is known about their local atomic and chemical structure, and spin-orbit coupling, and reveal the electronic and orbital structures the metrology of their polar displacements. The past decade has seen of both compounds. These results suggest that in addition to the incredible progress in the ability to image the atomic and chemical conventional thermodynamics consideration, higher members of structure of nanostructures with the development of aberration-cor- the Srn+1IrnO3n+1 series can be achieved by kinetic control away from rected transmission electron microscopy. Using high resolution the thermodynamic limit. These findings offer a new approach to aberration-corrected scanning/transmission electron microscopy (S/ fabricating ultra-thin films of the RP series of iridates. TEM) imaging, this presentation will focus on our recent efforts on quantitatively probing the metrology of the polar displacements in a 4:30 PM variety of complex oxide nanostructures including transition metal (EAM-ELEC-S8-006-2018) On the epitaxial relationships between oxide brownmillerites and Congruent LiNbO3. STEM imaging is CdO thin films and sapphire substrates used to probe and quantify the sub-Angstrom structural distortions 1 1 1 1 1 E. D. Grimley* ; K. Kelley ; E. Sachet ; J. Maria ; J. LeBeau and polarization effects across the interfaces in epitaxial (SrFeO2.5)1/ 1. North Carolina State University, Materials Science and Engineering, USA (CaFeO2.5)1 superlattices and 180° domain walls in congruent LiNbO3. CdO thin films have recently garnered increased attention because of the ability to tune their mid infrared optical properties by extrinsic Thin Film Growth and Functionalities doping. As such, CdO is finding increased use in plasmonic devices Room: Orange D and other applications. These materials have typically been grown on MgO substrates which share its rock salt structure. These films Session Chair: Julia Mundy, Harvard University have also been shown to grow on c- and r-plane sapphire substrates, 4:00 PM and they yield optical properties similar to those grown on MgO. In (EAM-ELEC-S8-004-2018) Magnetic and structural order and this presentation, we investigate the origin of this epitaxial relation- deviations from rule of mixtures in entropy stabilized oxide ship that exists between CdO and sapphire as revealed by scanning heterostructures transmission electron microscopy. Our results reveal that the rock 1 1 1 salt structure integrates onto c-plane sapphire via a high-order CdO P. B. Meisenheimer* ; T. Kratofil ; J. Heron plane and a highly ordered interface structure. This is in contrast to 1. University of Michigan, Materials Science and Engineering, USA the epitaxy of CdO on MgO, which forms a high density of misfit

Entropy-stabilized materials are stabilized by the configurational dislocations and forms large lattice strains that persist several nano- entropy of the constituents, rather than the enthalpy of formation meters into the film and substrate. We discuss the structure of these of the compound. A unique benefit to entropic stabilization is the interfaces, the formation of boundaries between different rotational increased solubility of elements, which opens a broad composi- variants due to substrate steps on sapphire, and the persistence of tional space with subsequent local chemical and structural disorder the structure to large film thicknesses. These results highlight how resulting from different atomic sizes and preferred coordinations of high-quality interfaces can occur in unexpected instances. the constituents. As the magnetic and electronic properties of oxides 4:45 PM are strongly correlated to their chemistry and electronic structure, (EAM-ELEC-S8-007-2018) Time-dependent thermoreflectivity of entropy stabilization could lead to interesting and novel proper- doped CdO thin films with mid-IR surface plasmon polaritons ties. Anisotropic magnetic exchange and the presence of a critical 2 1 1 2 blocking temperature indicates that the entropy-stabilized oxides E. Radue* ; E. Runnerstrom ; J. Maria ; P. E. Hopkins considered here are antiferromagnetic. Changing the composi- 1. North Carolina State University, Materials Science and Engineering, USA tion of the oxide tunes the disorder and exchange bias and here we 2. University of Virginia, Mechanical and Aerospace Engineering, USA exploit this tunability to enhance the strength of the exchange field Doped CdO has been shown to be a tunable low loss plasmonic host by a factor of 10x at low temperatures, when compared to a CoO in the mid-IR range, unlike most materials that support plasmonic heterostructure. Significant deviations from the rule of mixtures resonances. In order to incorporate these films into novel plas- are observed in the structural and magnetic parameters, indicating monic technologies, we need to have an accurate measurement of that the crystal is dominated by configurational entropy. Our results how heat diffuses through the films and interfaces. Our study looks reveal that the unique characteristics of entropy stabilized materials at the thermal conductivity of CdO thin films doped with Yttrium can be utilized to engineer magnetic functional phenomena in oxide at different concentrations, and examines how surface plasmon thin films. polaritons effect the thermal conductivity of the CdO films, using

*Denotes Presenter Electronic and Advanced Materials 2018 25 Abstracts time dependent thermoreflectance (TDTR). TDTR is a pump-probe mixed functional oxides. The techniques give exquisite control over measurement, where a high rep pulsed laser beam heats layers of thin nanomorphology, and generally only require low temperatures to films, while a probe pulse scans over time to track the temperature promote phase formation. The polydentate chelating ability of many dependent change in reflectivity. Our preliminary results show that naturally occurring polymeric molecules make them highly effective layers of Y doped CdO with different charge concentrations show no at uptaking metal ions from solution, keeping them spatially sepa- thermal resistance from the interface between the CdO layers despite rated during heating, circumventing many of the issues associated the electronic barriers at the interface, and that the thermal conduc- with traditional processing routes. I will present the underpinning tivity of the stacks combined is equal to a CdO film with the average concepts of bio- and solvent- templating, and give examples of the carrier concentrations of the stacks. We will also be measuring the accessible structures and materials, including recent work on dielec- thermal conductivity of doped CdO with surface plasmon polaritons tric and thermoelectric materials, and on the growth of nanowires in turned on and off, to examine if there is a plasmonic contribution to a variety of functional oxides. the thermal conductivity. 2:30 PM 5:00 PM (EAM-ELEC-S9-003-2018) Thermoelectric property optimization

(EAM-ELEC-S8-008-2018) Interface-Thickness Optimization of of reduced Sr1-3x/2RExTiO3-δ Lead-Free Oxide Multilayer Capacitors for High-Performance W. L. Schmidt*1; G. D. Lewin1; A. Iyasara1; D. C. Sinclair1; I. M. Reaney1 Energy Storage (Invited) 1. University of Sheffield, Materials Science & Engineering, 1 1 2 2 2 2 3 2 M. Liu* ; Z. Sun ; L. Wang ; Z. Liang ; Q. Fan ; L. Lu ; C. Ma ; X. Lou ; United Kingdom H. Wang2; C. Jia2 Thermoelectric generators (TEGs) are currently used in niche appli- 1. Xi’an Jiaotong University, School of Microelectronics, China cations and are based on intermetallic materials with expensive and 2. Xi’an Jiaotong University, China toxic constituents such as lead, tellurium, antimony, germanium and 3. Xi’an Jiaotong University, Material Science and Engineering, China silver. Many oxide ceramics exhibit promising thermoelectric prop- The effects of interface density and total multilayer film thickness erties and are composed of less toxic raw materials. In this study, on the dielectric properties and breakdown behaviors have been the thermoelectric figure of merit, ZT = S2σ/κ, for n-type perovskite revealed in this work by investigating the environment-friendly oxides has been optimized in strontium titanate using an A-site energy storage multilayer films of Ba0.7Ca0.3TiO3 and BaZr0.2Ti0.8O3 vacancy doping mechanism, Sr1-3x/2RExTiO3-δ (RE = Rare Earth). dielectrics. Numerical simulations based on finite element method To achieve a high electrical conductivity (σ) and in doing so opti- have given the breakdown process vividly, which is agreed well with mise ZT, materials were prepared under reducing conditions. the experimental results. Moreover, not only the ultrahigh energy Variable processing treatment of the powders affected σ but showed storage density of 51.8 J/cm3 with great efficiency of 81.2% at room limited effect on the Seebeck coefficient (S) or thermal conductivity temperature but also robust thermal stability has been obtained by (κ). While this approach has led to high ZT materials (0.41), further optimizing the interface density and total thickness. High energy optimization of oxides is required before they can achieve commer- density above 25.1 J/cm3 and excellent efficiency over 63.6% from cial usage within TEGs. room temperature to 200 oC provide the solid basis for potential applications of the multilayer systems in hash environment. 2:45 PM (EAM-ELEC-S9-004-2018) Materials and manufacturing supply chain life cycle sustainability: The next frontier (Invited) ELECTRONICS DIV S9: Substitution and L. Koh*1 Sustainability in Functional Materials and 1. The University of Sheffield, Advanced Resource Efficiency Centre, Devices United Kingdom

Life Cycle Assessment (LCA) provides a robust structure for the Substitition and Sustainability in Functional assessment of the environmental impacts of material, product or Materials I service. It is a well established approach that dates back to the 60s. Room: Citrus B Generally, there are two main modelling methods, namely process LCA and input-output LCA. While each methodology alone has Session Chair: Derek Sinclair, University of Sheffield limitations, a hybrid LCA allows for capturing the broader system 2:00 PM boundary and assessing the direct and hidden environmental impact (EAM-ELEC-S9-001-2018) Low-temperature bio-inspired across the supply chain. The Supply Chain Environmental Analysis synthesis of functional oxides (Invited) Tool (SCEnAT) successfully integrates the process LCA and envi- 1 1 1 ronmental Input-Output LCA through supply chain mapping, R. Boston* ; I. M. Reaney ; D. C. Sinclair carbon calculations, low carbon interventions, supply chain perfor- 1. University of Sheffield, Materials Science & Engineering, mance evaluation and informed decision making. By working with United Kingdom different companies, the tool is able to provide informed decisions

Traditionally, oxide-based electroceramics have been made via solid- to enable managers to make both carbon and efficiency savings state synthesis, which whilst reliable, suffers from several inherent in the supply chain. Moving forward, supply chain LCA must be drawbacks. Solid-state syntheses can be extremely slow, requiring successfully integrated into initiatives such as ‘Factory of the Future’, many heating and processing steps to produce a phase pure final ‘Industrie 4.0’ and ‘Made in China 2025’. This will be achieved by product. It also gives no control of size or morphology, a major working closely with industry, policy governance and academia to disadvantage when nanoscale materials are required or beneficial, ensure that any advances are made with full understanding of their and products can suffer from poor homogeneity, particularly in effect on sustainability. cases where there are a large number of constituent oxides. Recently, biotemplate- and solvent-mediated syntheses have been gaining popularity as a low-temperature way to create homogenously

26 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

3:45 PM oxides. In this presentation, we discuss the extent of how certain (EAM-ELEC-S9-005-2018) Grain Boundary Engineering Cold Sintered materials compare to their conventionally sintered Opportunities for Novel Composites with the Aid of Cold counterparts, from a comprehensive study of effects on density, Sintering (Invited) microstructure, secondary phase formation, permittivity, mechan- 2 3 3 1 ical properties, and calorimetry based on sintering temperature, C. Randall* ; J. Guo ; Z. Xuetong ; T. Herisson de Beauvoir pressure, liquid phase fraction, and process time using an improved 1. MRI - Pennsylvania State University, USA constant-pressure uniaxial press. This work will create a foundation 2. Pennsylvania State University, Materials Science and Engineering, USA for future studies on how CSP can be applied to material systems 3. Pennsylvania State University, USA that otherwise require extreme thermal budgets or concern for As we have already suggested, cold sintering enables incompat- constituent volatility. ible materials to be co-processed. These can be materials that can 4:45 PM then be integrated into layers or as nano-intergranular phases between a major ceramic phase. These minor phases can control (EAM-ELEC-S9-008-2018) The Influence of Electrode Geometry the properties of transport across grain boundaries and enable new on the Average and Local Electrical Responses of Electroceramics functionality to be realized. In this talk, we will consider the incor- R. A. Veazey*1; J. S. Dean1; A. S. Gandy1; D. C. Sinclair1 poration of small volume fractions of polymer into nanometer scale 1. University of Sheffield, Materials Science and Engineering, grain boundaries that can impact conditions, mechanical prop- United Kingdom erties, and thermal properties. One example to be shown will be a ZnO-PTFE composite. We will also consider nanoparticles in the Impedance Spectroscopy is a useful technique to characterise grain boundary regions to also lead to unique properties. the electrical properties of a wide range of materials and devices. Macroscopic contacts, where full top and bottom surfaces of a 4:15 PM sample (usually a ceramic) are electrodes, can be used to obtain (EAM-ELEC-S9-006-2018) Development of Lead-free PTCR average bulk (grain) and grain boundary properties. Micro-contacts Materials on the other hand obtain local properties or more targeted measure- 1 1 1 ments of a material, such as individual grain boundaries in a ceramic D. U. Seifert* ; M. J. Hoffmann ; M. Hinterstein or on a thin film grown on a substrate. In each case, different equa- 1. Karlsruhe Institute of Technology, Institute for Applied Materials, tions can be used to describe the electrode geometry to account Germany for the current flow through the material/device. Use of the wrong Positive Temperature Coefficient of Resistance (PTCR) materials are equation or not being aware of the limits of these equations for widely used in self-regulating heating components. All PTCR mate- specific geometries can result in erroneous values being extracted. rials currently used for technical devices are based on the ceramic Here we use an in-house built Finite Element Analysis Package barium titanate (BT). However, BT has a Curie temperature (Tc) of (Elcer) to simulate the electrical response of electroceramics using approx. 120°C, which is relatively low for this purpose. Therefore, a number of electrode geometries, including full surface electrodes lead titanate is generally added to raise Tc and to modify the working and micro-contacts. Different equations are tested to determine the temperature of the heating elements. New laws (RoHS – Restriction accuracy of each equation for each electrode geometry. The limita- of Hazardous Substances), restricting the use of lead, serve primarily tions of these equations will be discussed with reference to simulated to protect the environment, but they also encourage the develop- current density plots, aiding visual understanding. ment of lead alternatives. The goal of our project is to develop a 5:00 PM lead-free, semi-conducting PTCR ceramic with increased Tc based on BT. To accomplish this goal, we doped BT to generate the needed (EAM-ELEC-S9-009-2018) Finite Element Modelling of the semi-conducting properties and then added a specific amount of Electrical Microstructure of Rough Interfaces bismuth sodium titanate (BNT) to the BT starting material in order J. P. Heath*1; J. S. Dean1; J. Harding1; D. C. Sinclair1 to raise Tc. Since the electromechanical material properties are 1. University of Sheffield, Material Science and Engineering, influenced by phase composition, microstructure, stoichiometry, United Kingdom homogeneity, the amount and type of dopant as well as the amount of BNT, careful controlling of the processing parameters is crucial. Many key technologies for a sustainable future require the use of Therefore, we varied these parameters to determine the effect on the multi component layered architectures. Examples include solar final ceramic product and then characterized the properties of the cells and multi-layer ceramic capacitors and actuators. Producing different ceramic compositions. This contribution will give insight these devices in an industrially acceptable time scale means that it in the development of lead-free PTCR ceramics based on BT. is inevitable that interfaces between different materials will not be perfect. Pores and interface roughness will be present. In general, 4:30 PM such interfaces are assumed to be detrimental to device performance (EAM-ELEC-S9-007-2018) Material characteristics from Cold and require further investigation. Here we use an in-house built Sintering Process (CSP) compared to conventional sintering Finite Element Analysis package to perform 3D simulations of rough 2 1 2 ceramics/electrode interfaces and generate their corresponding R. Floyd* ; X. Kang ; J. Maria impedance spectra. Using prior knowledge of the interface geom- 1. North Carolina State University, USA etry, material properties and observations of current flow; we have 2. Pennsylvania State University, USA developed a method for fitting the impedance response of various Substantial densification can be promoted by mixing an oxide rough interfaces. Using the example of an analytical method used to with a liquid phase – provided some finite solubility of the two – fit a rough interface approximated by a simple repeating pattern we and uniaxially pressing and heating the die. We refer to this as the have developed a statistical based method for fitting the impedance Cold Sintering Process (CSP) due to the relatively low temperature response of a realistic randomised rough interface where equivalent required for densification. CSP has been successfully applied to a circuit parameters are derived from the interface’s profile. Here we variety of binary and ternary ceramic compounds, including ZnO, will detail the fitting procedure and the conditions that it is valid.

WO3, Li2MoO4, etc. These materials exhibit high relative densities, up to >99%, and uniform microstructures with sharp grain boundaries. CSP promotes a new method for densification of ceramic materials far below conventional sintering temperatures, allowing for control of grain sizes as well as stoichiometry in volatile complex *Denotes Presenter Electronic and Advanced Materials 2018 27 Abstracts

ELECTRONICS DIV S10: Synthesis and 7% YO1.5-substituted HfO2 films have polar orthorhombic structure. Moreover, we observed domain structure in Y substituted HfO2 film. Processing Science of Thin Films and Furthermore, this domain structure can be switched by an appli- Single Crystals - The Details of Engineering cation of electric field. This domain switching leads ferroelectric Structure-Property Relationships hysteresis in these films. 2:45 PM Refined Synthesis Routes to Advance and Enable (EAM-ELEC-S10-009-2018) Thickness Dependence of Properties I Pyroelectric and Ferroelectric Response in (Hf,Zr)O2 1 1 2 Room: Cypress A/B S. W. Smith* ; M. D. Henry ; J. Ihlefeld Session Chair: Mark Losego, Georgia Institute of Technology 1. Sandia National Laboratories, USA 2. University of Virginia, Department of Materials Science and Engineering, 2:00 PM USA (EAM-ELEC-S10-007-2018) Disorder and fluctuations in (Hf,Zr)O is a recently-discovered ferroelectric that can be prepared superconducting BaPb Bi O epitaxial thin films (Invited) 2 1-x x 3 as a thin film by atomic layer deposition. (Hf,Zr)O is unusual 1 2 3 4 2 2 D. T. Harris* ; N. Campbell ; R. Uecker ; D. Schlom ; M. Rzchowski ; because it’s ferroelectric response comes from a meta-stable orthor- 1 C. Eom hombic phase most often observed in thin films – <~30 nm thick 1. University of Wisconsin-Madison, Materials Science and Engineering, – a scale unusual for conventional ferroelectrics. Still, like conven-

USA tional ferroelectrics, the ferroelectric response in (Hf,Zr)O2 films 2. University of Wisconsin - Madison, Physics, USA is expected to degrade as the film thickness approaches that of the 3. Leibniz Institute for Crystal Growth, Germany unit cell. In this work we show the polarization response of (Hf,Zr)

4. Cornell University, Department of Materials Science and Engineering, O2 films decreases with thickness, from a remanent polarization of USA 17 µCcm-2 at 20 nm down to 3 µCcm-2 at 5 nm, while the pyroelectric coefficient increases from 25 µCm-2K-1 to 45 µCcm-2K-1 at these Recent predictions of a wide-gap topological insulating state in respective thicknesses. These room temperature responses and addi- BaBiO has stimulated significant interest, in part because BaBiO 3 3 tional values measured at elevated temperatures, provide insight to hosts superconductivity. The simultaneous existence of these two the impact of thickness on the stability of the orthorhombic ferro- quantum phases in an oxide is ideal for synthesizing heterostruc- electric phase and phase transition in (Hf,Zr)O . Sandia National tures that enable study of Majorana physics or engineering new high 2 Laboratories is a multi-mission laboratory managed and operated temperature superconducting phases. However, few reports exist by National Technology and Engineering Solutions of Sandia LLC, a showing the high quality typical in other oxide epitaxial films. Here wholly owned subsidiary of Honeywell International Inc. for the U.S. we demonstrate that the large lattice constant of BaBiO materials 3 Department of Energy’s National Nuclear Security Administration (a ≈ 4.3 Å) limits quality in thin BaPb Bi O (BPBO) supercon- pc 1-x x 3 under contract DE-NA0003525. ducting films when grown on the commonly used SrTiO3 substrate (apc≈ 3.9 Å). Thick BPBO films exhibit bulk like transition tempera- 3:00 PM ture (~11 K) and the lowest reported resistivity; however, transition (EAM-ELEC-S10-010-2018) Domain Wall Contribution to Room temperatures are significantly depressed with decreasing thickness, Temperature Phonon Scattering in Epitaxial PbZr Ti O on consistent with a disorder induced superconductor-insulator tran- 0.20 0.80 3 SrTiO3 sition. By moving to LaLuO3 substrates (apc≈ 4.18 Å) with better E. A. Paisley*1; B. M. Foley4; J. Gaskins4; D. Scrymgeour1; J. Michael1; lattice matching, thin BPBO exhibit higher superconducting transi- 1 1 2 4 3 tion temperatures, smoother surfaces, and higher crystal quality. The B. McKenzie ; D. Medlin ; J. Maria ; P. E. Hopkins ; J. Ihlefeld sensitivity of BPBO to disorder caused by poor lattice matching is an 1. Sandia National Laboratories, USA important consideration as the community attempts to design new 2. North Carolina State University, Materials Science and Engineering, USA properties using thin heterostructures. This work supported with 3. University of Virginia, Department of Materials Science and Engineering, funding from the DOE Office of Basic Energy Sciences under award USA number DE-FG02-06ER46327. 4. University of Virginia, Mechanical and Aerospace Engineering, USA

2:30 PM Recently, our group showed that ferroelastic domain walls in ferroelectric thin films scatter phonons at room temperature. Through (EAM-ELEC-S10-008-2018) Domain switching in epitaxial the application of an electric field, the domain structure is modified, ferroelectric HfO films 2 enabling thermal conductivity tuning. In this presentation, we will 1 1 2 2 2 2 T. Shimizu* ; T. Mimura ; T. Kiguchi ; T. Shiraishi ; A. Akama ; T. J. Konno ; focus on the mechanism of 90° domain wall density and scaling to O. Sakata3; K. Yoshio3; H. Funakubo1 thermal transport in PZT. Epitaxial 001-oriented PbZr0.20Ti0.80O3 1. Tokyo Institute of Technology, Japan films, with thicknesses of 25 nm to 200 nm, are prepared on SrTiO3 2. Tohoku University, Japan through pulsed laser deposition. Transmission electron microscopy 3. National Institute for Materials Science (NIMS), Japan and X-ray diffraction show dense, epitaxial film stacks. Hysteresis loops of the Pt|(20/80) PZT|SRO|STO stack display clear polariza- Ferroelectric HfO -based thin films gather much interest due to 2 tion saturation with low leakage contributions and piezoresponse their compatibility to Si-based technology. Mature manufacturing force microscopy and scanning electron microscopy charac- processes are expected to realize novel ferroelectric and piezoelec- terize the 90° domain wall density for the thickness series. We will tric devices with HfO -based ferroelectric thin films. Most study in 2 discuss the role of domain boundaries on thermal properties, HfO -based ferroelectrics have used polycrystalline films annealed 2 where time domain thermoreflectance (TDTR) is used to extract after deposition by atomic layer deposition, chemical solution depo- Kapitza conductance across 90° domain walls as a function of PZT sition, and sputtering techniques. Their random orientations of thickness and 90° domain density. Sandia National Laboratories polycrystalline films make difficult to access crystallographic infor- is a multi-mission laboratory managed and operated by National mation, hence the study with epitaxial thin films is highly demanded. Technology and Engineering Solutions of Sandia, LLC., a wholly In this study, we perform growth of YO -substituted HfO epitaxial 1.5 2 owned subsidiary of Honeywell International, Inc., for the U.S. films on yttria-stabilized zirconia (YSZ) substrates by using pulsed Department of Energy’s National Nuclear Security Administration laser deposition techniques. Careful phase identification examined under contract DE-NA0003525. by x-ray diffraction and transparent electron microscopy showed 28 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

Refined Synthesis Routes to Advance and Enable 4:45 PM Properties II (EAM-ELEC-S10-013-2018) Development of lattice-matched Room: Cypress A/B Mg1-xCaxO gate oxides for (Al)GaN power transistors Session Chair: Sean Smith, Sandia National Laboratories P. Dickens*4; E. A. Paisley3; B. Gunning3; S. W. Smith5; M. Brumbach3; S. Atcitty3; M. D. Losego1; J. Maria2; J. Ihlefeld6 4:00 PM 1. Georgia Institute of Technology, School of Materials Science and (EAM-ELEC-S10-011-2018) Novel plasmonic metamaterials Engineering, USA enabled by epitaxial CdO multilayer heterostructures (Invited) 2. North Carolina State University, Materials Science and Engineering, USA K. Kelley*1; J. Maria1; E. Runnerstrom1; E. Sachet1 3. Sandia National Laboratories, USA 1. North Carolina State University, Materials Science and Engineering, USA 4. Sandia National Laboratories, 1816, USA 5. Sandia National Laboratories, Electronic, Optical, and Nano In recent years, conductive oxides have been increasingly inves- Materials, USA tigated in the context of plasmonics. While plasmonic materials 6. University of Virginia, Department of Materials Science and for UV-VIS and near infrared wavelengths have been found, the Engineering, USA mid-infrared range remains a challenge to address. Recent developments show Y-doped (CdO:Y) and In-doped CdO (CdO:In) grown The development of wide bandgap (WBG) transistors is an active via RF assisted reactive high power impulse magnetron sputtering area of research for next generation power electronics owing to (HiPIMS) can achieve electron mobilities (~400 cm2V-1s-1) and the promise of higher breakdown field, thermal conductivity, and carrier densities (1020 cm-3) that satisfy the criteria for mid-infrared saturated electron velocity over traditional silicon insulated gate spectrum plasmonics, and overcome the losses seen in conven- bipolar transistors. Currently however, the improvement of WBG tional plasmonic materials, such as noble metals. In this work, we transistors is limited by poor gate oxide performance, which leads identify several candidate dopants with this relatively new depo- to normally-on operation, high leakage currents, and frequency sition technique. Furthermore, we show that epitaxial films grown dispersion. Ultimately, gate oxide performance is determined by the by this method affords the ability to reproducibly tune the electron conduction band offset to the WBG material as well as the chemical carrier densities between low 1019 and mid 1020 concentrations by and structural quality of the interface. Thus, alloys of magnesium controlling the magnetron power and the cathode to substrate oxide and calcium oxide (MCO) are promising candidates for gate distance for the dopant source. In regard to plasmonics, these insulators for (Al)GaN owing to their wide bandgap, high dielec- electron carrier concentrations allow us to access light-matter inter- tric constant and ability to lattice-match directly to (Al)GaN. In this presentation we will show our recent efforts in understanding actions (i.e. plasmon polaritons) in the 2 μm to 5 μm range, which 16 -3 18 -3 are thoroughly discussed in this presentation. HiPIMS in conjunc- the effect of (Al)GaN substrate doping (5x10 cm and 2x10 cm ) tion with doped CdO as model metameterial offer a more accessible on MOS-capacitor electrical performance. We will show gate oxide route towards ubiquitous IR plasmonic technologies. performance metrics—interface state density, gate leakage currents, and frequency dispersion response—for lattice-match MCO 4:30 PM compared to atomic layer deposited alumina. (EAM-ELEC-S10-012-2018) Quantifying the Processing Kinetics 5:00 PM of Vapor Phase Infiltration for Organic-Inorganic Hybrid Materials Synthesis (EAM-ELEC-S10-014-2018) High Entropy Ultra-High Temperature Thin Films: Synthesis and Characterization M. D. Losego*1; C. Leng1 T. M. Borman*1; M. D. Hossain1; Z. Rak1; D. Brenner1; T. Harrington3; 1. Georgia Institute of Technology, Materials Science and Engineering, USA 3 2 1 K. S. Vecchio ; E. A. Paisley ; J. Maria Vapor phase infiltration (VPI) is an emerging processing tech- 1. North Carolina State University, Materials Science and Engineering, USA nology for infusing polymers with inorganic constituents to create 2. Sandia National Laboratories, USA new organic-inorganic hybrid materials with novel electrical, 3. University of California, San Diego, Department of NanoEngineering, USA chemical, and/or physical properties. These new materials can have applications as chemical barriers, filtration media, or photo- The authors describe the use of a 5-cathode reactive RF magnetron lithographic hard masks. Here, the focus is to better understand sputtering system to fabricate up to 5-component refractory high the process science of VPI to create a pathway for rational design entropy carbides which form a robust class of high temperature of material composition and structure. In this study, we use the materials. Thin films of mixed carbides consisting of the following model system of poly(methyl methacrylate) (PMMA) exposed to elements: Ti, Zr, Hf, Nb, Ta, Mo, and W, will be discussed. All films trimethylaluminum (TMA) gaseous precursors to demonstrate are sputtered reactively in a gas atmosphere of Ar with methane as an approach for extracting activation energies for both precursor the carbon source. Use of 5 cathodes allows for rapid exploration of diffusion and reaction within a polymer. We demonstrate that the 5 metal composition space in short time spans. A broad range Fick’s 2nd Law has two useful solutions that can be fit to different of metals can be incorporated into single-phase rocksalt structures types of data: either total mass uptake with time or concentration across temperatures from room temperature to 900°C, although profiles as a function of distance. Using either approach, effective substrate interactions must be considered. Furthermore, despite diffusion coefficients can be measured as a function of temperature challenges with integrating W and Mo into a rocksalt carbide struc- and fit to an Arrhenius model to extract activation coefficients. For ture using bulk processing, both elements are readily incorporated the case of PMMA-TMA, which is known to undergo a chemical into the structure in thin film form. It is suspected that the high reactions, a change in the Arrhenius slope is observed and can be kinetic energy of the incoming adatoms provides adequate kinetic assigned to the free energy of the reaction equilibrium. Using this energy to form and quench rocksalt phases. The structural quality approach, the VPI process kinetics can be fully understood for any and uniformity of the thin films and sharp, clean interfaces between precursor-polymer couple. layers of different compositions can allow for characterization of the thermal properties and stability of these new materials including thermal transport and chemical diffusion in elevated temperatures. This can prove valuable in developing compositions to withstand elevated temperatures.

*Denotes Presenter Electronic and Advanced Materials 2018 29 Abstracts

5:15 PM ELECTRONICS DIV S11: Superconducting (EAM-ELEC-S10-015-2018) Evidence for Entropy Stabilization in Oxide Thin Film Growth Materials and Applications G. N. Kotsonis*1; C. M. Rost2; D. T. Harris3; J. Maria1 1. North Carolina State University, Materials Science and Engineering, USA Superconducting Materials II 2. University of Virginia, Mechanical and Aerospace Engineering, USA Room: Citrus A 3. University of Wisconsin - Madison, Materials Science and Session Chair: Timothy Haugan, U.S. Air Force Research Laboratory Engineering, USA 2:00 PM

Thin films of the composition MgxNixCoxCuxZnxScxO (x~0.167) (EAM-ELEC-S11-007-2018) High-throughput syntheses and fast were grown to test a hypothesis that the condensation of energetic screening of cuprate and FeSe thin films (Invited) species can contribute to the entropic stabilization of many- K. Jin*1 component solid solutions that are inaccessible via equilibrium routes. 1. Institute of Physics, Chinese Academy of Sciences, National Lab for To do so, a series of experiments that modulate incident particle Superconductivity, China kinetic energy and laser plasma oxidation power during thin film growth are presented. The data set suggests that deposition condi- In this talk, I will present our recent results on electron-doped tions supporting high kinetic energy adatoms contribute to entropic cuprate as well as FeSe superconductors. To get an electronic phase stabilization of a single phase, while conditions that are highly diagram in a more efficient way, we employed the high-throughput oxidizing favor phase separation. These findings are consistent synthesis techniques to deposit the so-called combinatorial films. with the interpretation that the effective temperature of incoming The combinatorial laser MBE was used to fabricate electron-doped adatoms contributes to the TS free energy product; and that it may cuprate thin films (La2-xCexCuO4). On a single substrate of 1 cm be possible to stabilize a broader spectrum of multicomponent in length, we succeeded in obtaining a composition gradient from oxides into a single-phase solid solution using energetic deposition x = 0.10 to x = 0.19, spreading from the optimally doped supercon- techniques. ducting phase to the heavily overdoped Fermi liquid phase. On the basis of sufficient electrical transport data in high space resolution, 5:30 PM an quantitative relation between the doping level and the supercon-

(EAM-ELEC-S10-016-2018) Underlying Mechanisms Controlling ducting transition temperature (Tc) was able to be identified for the Thermal Properties in Entropy Stabilized Oxide Thin Films first time. By carefully manipulating the distribution of the laser 1 1 2 3 2 C. M. Rost* ; J. L. Braun ; G. N. Kotsonis ; D. T. Harris ; J. Maria ; energy, we can grow high-quality FeSe films with a gradient Tc from P. E. Hopkins1 14 K to less than 2 K on a single chip. A systematic study of structure 1. University of Virginia, Mechanical and Aerospace Engineering, USA and transport was performed and the factors relevant to the super- 2. North Carolina State University, Materials Science and Engineering, USA conductivity will be discussed. Finally, I will briefly introduce the 3. University of Wisconsin Madison, Materials Science and MGI (Materials Genome Initative) center in Beijing, where we are Engineering, USA eager to see the advantages of high-throughput experiments in the field of superconductivity research. Entropy-stabilized oxides (ESOs) demonstrate the viability of novel materials engineering using configurational entropy to drive phase 2:30 PM stabilization. The prototype ESO, MgxNixCoxCuxZnxO (J14), (EAM-ELEC-S11-008-2018) Growth of atomically flat NbN thin where x=0.2, exhibits a rocksalt structure where cations are distrib- films and development of in situ two-coil mutual inductance uted randomly on one FCC sublattice with minimal positional technique (Invited) disorder, and an interleaved FCC anion sublattice with oxygen ions J. Jia*1 displaced to accommodate distortions in the cation polyhedra. Using 1. Shanghai Jiao Tong University, Physics and Astronomy, China time domain and frequency domain thermoreflectance (TDTR/ FDTR), we measure thermal conductivity of J14 for comparison with High quality superconducting NbN thin films with atomic flatness other, less disordered compositions containing the same constitu- have been grown on Nb-doped SrTiO3 (111) substrate by plasma– ents and more disordered 6-component thin film systems (J14+X, assisted molecular beam epitaxy for the first time. Using scanning where X = Cr, Ge, Sc, Sn, or Sb). Thermal conductivity decreases tunneling microscopy and in situ reflection high energy electron with increasing configurational disorder, approaching the minimum diffraction, we investigate the surface structure of epitaxial NbN thin limit, which is typically reserved for amorphous phases. Results are films on the SrTiO3 (111) substrate. Single crystal NbN (111) films discussed in terms of various scattering mechanisms including mass, are obtained at substrate temperature above 1000K. The quality of strain, and volume effects, emphasizing understanding of thermal the as-grown films can be further improved by annealing at elevated properties from a local structural perspective. In this talk we focus temperatures. The atomic structure of the NbN (111) surface is on the experimental process of elimination using several metrology observed with STM for the first time. In the second part of this talk, techniques in conjunction with TDTR/FDTR to gain a meaningful, I will report the development of both transmission and reflection structure-property perspective on the thermal properties of these two-coil mutual inductance techniques for in situ measurement metastable, configurationally disordered, and highly crystalline of the diamagnetic response of a superconductor. We demon- systems. strate the performance of the two-coil mutual inductance setup on

a 10-nm-thick NbN thin film grown on a Nb-doped SrTiO3(111) substrate. This technique is very useful for studying superconducting thin films.

30 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

3:00 PM 4:00 PM (EAM-ELEC-S11-009-2018) Manipulation of micro-strain to (EAM-ELEC-S11-011-2018) Comparison of edge-barrier pinning generate strong and isotropic artificial pinning centers in YBCO in micron scale YBCO bridges made by photolithography and nanocomposite films (Invited) ultrafast laser ablation J. Wu*1 K. Lange*1; J. Bulmer1; A. Di Bernardo2; J. Feighan2; T. J. Haugan3; 1 2 1 1. University of Kansas, USA W. O’Neill ; J. Robinson ; M. Sparkes 1. University of Cambridge, Institute for Manufacturing, United Kingdom Strong and isotropic artificial pinning centers (APCs) are critical to 2. University of Cambridge, Department of Materials Science & Metallurgy, provide optimal pinning and therefore high critical current density United Kingdom J in layered-structured high-Tc superconducting YBa Cu O c 2 3 7-x 3. US Air Force Research Lab, AFRL/RQQM, USA (YBCO) thin films and coated conductors for practical applications.

Controllable growth of nanoscale APCs with desired morphology, The critical current density (Jc) of thin-film YBCO bridges can be orientation and dimension is key towards this goal. Motivated significantly enhanced by edge-barrier pinning. Assuming a perfect by this, this work explores manipulation of micro-strain through edge, edge-barrier pinning effects bridges as large as 200 µm. This double doping of the primary APC materials that tend to form limit becomes smaller as edge quality degrades. Unlike photolithog- c-axis aligned 1D APCs, such as BaHfO3 and BaZrO3, in presence raphy, laser machining is a chemical free, flexible process; the use of a secondary APC material of Y2O3 nanoparticles (3D APCs). of an ultrafast laser (270 fs, 1030 nm) gives minimal edge damage. We have found that the adaption of the 1D APCs is affected by We measured Jc for 100 µm, 30 µm and 10 µm wide bridges, thick- their mechanical rigidity and mixed morphologies of 1D, 2D, 3D ness 200 nm, made by both photolithography and ultrafast laser APCs can be obtained through adaption of the high concentration processes. For validation Raman spectra of films before and after

1D APCs to the micro/local strain by Y2O3 3D APCs. Transport Jc heat treatments at 300°C and laser processing were used to calculate measured on these samples revealed strong and isotropic pinning the oxygen content. The measured decrease in oxygen content could landscape at temperatures of 50-80K and field up to 9 T. Specifically, then be used as an indicator for laser processing induced heat effects; a significantly enhanced pinning force density Fp as well as almost the effectiveness of material removal measured by EDS. In air mate- no angular dependence on the magnetic field orientations can be rial re-deposition and melt edges were observed when processing obtained at optimal mixed APC morphologies and concentrations. with a Gaussian beam profile. The results were then optimised by processing with flat top spatial intensities in vacuum. Finally, the 3:45 PM cross-section area and the edge quality were examined using SEM (EAM-ELEC-S11-010-2018) Comparison of the Flux Pinning and transport measurements. Landscape of YBa2Cu3O7-δ Thin Films with Single and Mixed Phase Additions BaMO3 + Z: M = Hf, Sn, Zr and Z = Y2O3, 4:15 PM Y2BaCuO5 (EAM-ELEC-S11-012-2018) Development of High-Energy- M. Sebastian*1; T. Bullard4; C. Ebbing1; G. Panasyuk4; J. Huang5; C. F. Tsai5; Density Superconducting-Magnetic-Energy-Storage (SMES) for W. Zhang5; H. Wang5; B. Gautum3; C. Shihong3; J. Wu3; T. J. Haugan2 Aerospace Applications (Invited) 2 1 1. UDRI, USA T. J. Haugan* ; T. Bullard 2. Air Force Research Lab, AFRL/RQQM, USA 1. UES Inc, U.S. Air Force Research Laboratory, USA 3. University of Kansas, Dept. of Astronmomy & Physics, USA 2. U.S. Air Force Research Laboratory, USA 4. UES, USA Electrical energy storage devices are critical components of every 5. Purdue University, Dept. of Materials Engineering, USA aerospace vehicle. They are needed for many functions, such as

Addition of nanophase defects to YBa2Cu3O7-δ (YBCO) supercon- to provide high-power for pulsed loads, for emergency power ductor thin films enhances flux pinning and increases transport during system failures, and as a high-capacity energy source for current densities (Jct). While previous studies focused on single- hybrid-electric-vehicle (HEV) propulsion. Electric propulsion for phase additions such as BaSnO3, BaZrO3, and Y2BaCuO5 (Y211), airborne vehicles is understood to provide significant energy effi- the addition of several phases has shown strong improvements by ciency benefits, including during taxiing, cruise, and other flight combining different flux pinning mechanisms. This paper further phases and regen power during descent. Superconducting-magnetic- explores the effect of mixed phase nanoparticle pinning, with the energy-storage (SMES) devices offer attractive and unique features addition of insulating, nonreactive phases of: 1) BaSnO3 + Y2O3, 2) for airborne vehicles including ultra-high power densities of > 100 BaSnO3 + Y211, 3) BaZrO3 + Y2O3, and 3) BaHfO3 + Y2O3. Pulsed kW/kg for both charge and discharge, 100% storage efficiencies for laser deposition produced films on LaAlO3 and SrTiO3 substrates at unlimited times, and for some designs virtually no degradation for deposition temperatures of 750-840 °C. Magnetic current densities up to 10^8 charge/discharge cycles. Recent investigations indicate

Jcm (H, T) for fields ranging from H = 0-9T with H // c and tempera- the mass-specific energy densities can reach > 100 Wh/kg and be tures from 5-77 K, and transport angular current densities Jct (H, T, competitive with Li-batteries. This paper will describe functions of θ) for fields ranging from H = 1-5 T at 65 K are measured, providing SMES for aerospace applications, and provide a recent update on a detailed picture of pinning effects. Optimized results of flux the development and performance of SMES devices being designed pinning, critical transition temperatures (Tc), lattice parameters, and and built. In-house computation of the design of SMES devices microstructures are also presented. The temperature dependence of optimized for mass-specific energy densities will be shown, and the current density, Jcm(T), is mathematically modeled to compare compared with devices presently existing or being developed. the isotropic weak and anisotropic strong pinning contributions for each system studied.

*Denotes Presenter Electronic and Advanced Materials 2018 31 Abstracts

4:45 PM ELECTRONICS DIV S13: Advanced (EAM-ELEC-S11-013-2018) Tunable Broadband Radiation Generated Via Ultrafast Laser Illumination of an Inductively Electronic Materials: Processing, Structure, Charged Superconducting Ring Properties, and Applications T. Bullard*5; J. Bulmer3; M. Ferdinandus4; J. Murphy2; T. J. Haugan1 1. Air Force Research Lab, AFRL/RQQM, USA Advanced Electronic Materials II: Ferroelectric 2. University of Dayton Research Institute, USA Materials 3. University of Cambridge, Department of Materials Science and Room: Orange C Metallurgy, United Kingdom Session Chair: Zuo-Guang Ye, Simon Fraser University 4. Air Force Institute of Technology, USA 5. UES Inc., USA 2:00 PM

It is well established that superconducting materials will emit micro- (EAM-ELEC-S13-008-2018) Recent Developments in Relaxor-PT wave/terahertz radiation when illuminated with a femtosecond Piezoelectric Ceramics and Crystals (Invited) infrared laser pulse. Typically this phenomena is examined by illu- T. Shrout*1; F. Li1; D. Lin1; J. Luo2 minating a voltage biased superconducting thin film bridge. In this 1. Pennsylvania State University, USA investigation an inductively charged superconducting thin film ring 2. TRS Technologies, INc., USA is considered. We believe the configuration lends itself to a simple compact microwave emitter device as the antenna plays the part of The discovery of ultrahigh piezoelectricity in relaxor ferroelectric the waveguide and power supply, and contact heating between the solid solution single crystals, e.g. PMN-PT, has led to their imple- current leads and the superconductor are now eliminated. We find mentation in high performance medical ultrasound transducers and that the emitted energy of this system displays a power-law depen- underwater sonar. A key signature of relaxor-ferroelectrics is the dence with increasing current, laser energy and illumination area, existence of polar nano regions (PNRs), a nano-scale inhomogeneity and shows a frequency dependence on the system dimension as well that coexists with normal ferroelectric domains. The contribution of as a well-defined polarization direction. Results illustrate the rich these local structures has been theoretically modeled to be the origin and complex dynamics that span the optical, terahertz and micro- of the ultra-high piezo activity. Based on the paradigm, recent devel- wave regimes. opments have experimentally confirmed that modest changes in the polarizability of PNRS can be regarded as “seeds” to further enhance 5:00 PM the piezoelectric activity of relaxor ferroelectrics. Both modified (EAM-ELEC-S11-014-2018) Terahertz emission from the polycrystalline and single crystals have been shown to exhibit ultra- intrinsic Josephson junctions of high-symmetry thermally- high piezo d33 coefficients. Furthermore, dielectric permittivities managed Bi2Sr2CaCu2O8+δ microstrip antennas (Invited) greater than 10,000 and relatively good temperature stability have R. A. Klemm*1 been achieved. The impact of these property improvements on applications, including ultrasound transducers and sensors, will be 1. University of Central Florida, Physics, USA presented. We show for high-symmetry disk, square, or equilateral triangular 2:30 PM thin microstrip antennas respectively obeying C∞v, C4v, and C3v point group symmetries that the transverse magnetic electomagnetic (EAM-ELEC-S13-009-2018) Multiferroic Morphotropic Phase cavity mode wave functions are restricted in form to those that are Boundaries and Related Properties in BiFeO3-Based Solid one-dimensional representations of those respective point groups. Solutions (Invited) Plots of the common nodal points of the ten lowest-energy non- Z. Ye*1 radiating two-dimensional representaitons of each of these three 1. Simon Fraser University, Canada symmetries are presented. For comparison with symmetry-broken disk intrinsic Josephson junction microstrip antennas constructed The presence of morphotropic phase boundary in ferroelectric solid from the highly anisotropic layered superconductor Bi2Sr2CaCu2O8+δ solutions (FE-MPB) is known to be crucial for high piezoelectricity. (BSCCO), we present plots of the ten lowest frequency orthonormal Similarly, magnetic MPB (M-MPB) is found in a few ferromag- wave functions and of the angular distributions of the emission nets and is proved to be greatly beneficial to the magnetostricitive power. New results for the regular hexagonal microstrip antenna are response. One naturally asks if in multiferroics that exhibit both also presented. These combined results are compared with previous ferroelectricity and magnetism, the FE-MPB and M-MPB could exist results for square and equilateral thin microstrip antennas. simultaneously, and if so, what the relation between these two kinds of MPB would be, and how they would affect the properties. In this 5:30 PM paper, we report the studies of ferroelectric and magnetic double (EAM-ELEC-S11-015-2018) Possible terahertz emissions from morphotropic phase boundaries in BiFeO3-based multiferroics. the intrinsic Josephson junction in thermally managed annular A comprehensive ferroelectric-magnetic phase diagram is estab- microstrip antennas of the Bi2Sr2CaCu2O8+δ lished in terms of temperature and composition, which depicts the S. W. Bonnough*1; R. A. Klemm1 coexistence of a FE-MPB and a FM-MPB. These two kinds of MPBs overlap with each other. Such unusual coincidence of both magnetic 1. University of Central Florida, Physics, USA MPB and ferroelectric MPB, the so-called double MPB, points to We calculate the transverse magnetic electromagnetic cavity mode new kinds of couplings among the multiple physical quantities so wave functions for a thin annular microstrip antenna with the that such effects as magnetoelectricity, magnetostrictive and piezo- ratio of the inner and outer ratios respectively, ρ1/ρ2, ranging from electricity, could be enhanced near the overlapping MPB region. 0.1 to 0.9. We present representative plots of the lowest frequency In addition, we find an unusual magnetic pole inversion behavior in wave functions and their corresponding angular emission powers. mutiferroic (1-x)BiFeO3-xDyFeO3 solid solution which can be tuned by varying the composition.

32 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

3:00 PM dependent on their history of use. Product designers cannot know (EAM-ELEC-S13-010-2018) Stabilization and Sintering of beforehand the historical trajectory each device will follow so he

Pb(In1/2Nb1/2)O3-Pb(Zn1/3Nb2/3)O3-PbTiO3 Ceramics or she must allow for wider variances in component performance 1 1 1 1 1 2 while still guaranteeing system operation. To support this expanded M. J. Brova* ; B. H. Watson ; Y. Chang ; E. R. Kupp ; J. Wu ; M. A. Fanton ; 2 1 design requirement, test engineers must be able to replicate any R. J. Meyer ; G. L. Messing history expected for the devices and systems under production. 1. The Pennsylvania State University, Material Science and Engineering, The library of test procedures must be extensive and test procedures USA must be able to interact with each other as a test progresses. Radiant 2. The Pennsylvania State University, Applied Research Laboratory, USA Technologies defines this characteristic as Complexity of Test. The An important limitation of many high performance relaxor-based author will propose definitions and identify levels of complexity for ferroelectric materials is the operating temperatures. The recently testing ferroelectric capacitors arising from experience with ferro- developed Pb(In1/2Nb1/2)O3-Pb(Zn1/3Nb2/3)O3-PbTiO3 perovskite electric tester design. solid solution has shown high thermal stability while also possessing 4:15 PM a large piezoelectric charge coefficient. There is little understanding (EAM-ELEC-S13-013-2018) Effects of Boundary Conditions on about the phase stability and sintering of Pb(In1/2Nb1/2)O3- Resistance Degradation of SrTiO3 Pb(Zn1/3Nb2/3)O3-PbTiO3. This work investigated phase formation of perovskite powder prepared by the Columbite approach, and its D. Long*1; B. Cai1; E. C. Dickey1 sinterability. Stoichiometric calcinations resulted in perovskite and 1. North Carolina State University, Materials Science and Engineering, USA zinc-based pyrochlore at all conditions. The addition of excess zinc oxide led to accelerated reaction kinetics and substantially increased As capacitor devices are pushed to smaller dimensions it becomes perovskite concentration and densification. increasingly important to understand the time-dependent resistance degradation process in order to maximize device reliability. Here 3:15 PM we report on the modulation and control of the degree and rate of (EAM-ELEC-S13-011-2018) Hard-Piezoelectric Ceramics for Low resistance degradation in undoped and iron doped SrTiO3 single Temperature Co-Fired Multilayer Piezoelectric Transformers crystal systems as it relates to the electrode boundary conditions. 1 3 3 2 The dielectric preparation varies from high quality mechanochem- S. Dursun* ; A. Gurdal ; S. Tuncdemir ; C. Randall ical polishing to a diamond lapping film polish which affects the 1. Pennsylvania State University, Materials Research Institute, USA subsurface dislocation density and surface roughness. The elec- 2. Pennsylvania State University, Materials Science and Engineering, USA trode porosity is varied by changing the angle of incidence during 3. Solid State Ceramics, Inc., USA sputter deposition, which changes the permeability of oxygen across Hard-piezoelectric ceramics have been widely used high power the electrode. Marked differences are observed in the degradation applications such as ultrasonic motor, actuators and piezoelec- behavior depending on the dielectric surface preparation and electric transformers (PT’s). These piezoceramics typically have high trode microstructure. Utilizing in-situ electrical measurements sintering temperatures (~1200°C). Since the temperatures are high, we monitor the degradation as it relates to the interface boundary co-firing metallization is pretty much limited to quite expensive plat- conditions. Experiments in O-18 enriched atmospheres coupled inum (Pt), unfortunately. Electrode materials alternative to Pt would with SIMS analysis are used to investigate oxygen exchange across bring down the cost significantly and improve the performance due the electrode and transmission electron microscopy and electron to decreased electrical losses. PNN-PMW-PZT system to apply for energy loss spectroscopy are used to study local chemistry and struc- high-power piezoelectric actuators. These compositions satisfactory ture in the near interface region. Funding for this work provided by for multilayer PT’s due to high sintering temperatures by flux mate- AFOSR grant FA9550-14-1-0067. rials were added to decrease the sintering temperature to or below 4:30 PM 1000°C. Base metal electroding (e.g., Cu and Ni) is the cheapest option for multilayer applications. Cu was chosen as the base metal (EAM-ELEC-S13-014-2018) Hygroscopic and Piezoelectric option. Yet, Cu oxidizes under conventional sintering conditions. Properties of KNN-based Ceramics Reducing atmosphere is needed to keep Cu in the metallic form. M. Zhuk*1; J. Glaum1; M. Einarsrud1 Therefore, material properties under reducing conditions will also 1. Norwegian University of Science and Technology, Department of be discussed. Materials Science and Engineering, Norway

Piezoelectric materials are an indispensable element in a large range Reliability of Electronic Materials and Devices of technical applications in the fields of electrical, electronic, medi- Room: Orange C cine, robotics, ultrasonic, space-industries and many others. Over Session Chair: Matthew Cabral, North Carolina State University the past.years intensive research has been carried out, aimed to replace the lead-based compounds that have been dominating the 4:00 PM world market for the last decades. The search for new alternatives (EAM-ELEC-S13-012-2018) Complexity of Test for Non-linear was arisen due to tightening of environmental regulations and well- Components and Systems known hazardous effect of lead and lead oxides. Among the lead-free 1 J. T. Evans* piezoelectric systems, potassium sodium niobate KxNa1-xNbO3 1. Radiant Technologies, Inc., USA (KNN) is one of the most promising and well-studied candidates. However, the hygroscopic nature of many of the alkali precursors as The majority of electronic components manufactured today have well as the final compound itself, still constitutes a major challenge linear properties. Test procedures in production consist of simple for reliable processing and usage of this material. We investigated algorithms that determine if the component meets performance and compared the effect of different dopants on the piezoelec- targets since that performance will remain constant over a life- tric properties and hygroscopicity of KNN ceramics. For that, the time. Reliability evaluation only requires operating the device until release of ions was monitored while soaking the samples in aqueous it physically fails. Non-linear materials greatly complicate the test medium for 30 days. We observed the prevailing release of A-site environment. The performance of these materials is very sensitive cations as well as degradation of the piezoelectric characteristics. to small changes in fabrication processes. Remanent polarization adds a second layer of complexity. Non-linear devices remember everything that happens to them over their lifetime so end-of-life is

*Denotes Presenter Electronic and Advanced Materials 2018 33 Abstracts

4:45 PM (EAM-P002-2018) Ab-initio electrochemistry of transition-metal (EAM-ELEC-S13-015-2018) Impact of porosity on piezoelectric interfaces 1 1 1 1 and mechanical performance of BaTiO3 ceramics S. Mula* ; V. Kolluru ; K. Mathew ; R. G. Hennig K. Skaar Fedje1; M. Einarsrud1; J. Glaum*1 1. University of Florida, Materials Science and Engineering, USA

1. Norwegian University of Science and Technology NTNU, Materials The study of electrochemical interfaces is crucial in improving the Science and Engineering, Norway performance characteristics of batteries and catalysts. The ab-initio The ability to convert an electrical field into a mechanical pertur- study of these systems requires an appropriate treatment of the solid/ bation and vice versa makes piezoelectric materials fundamentally electrolyte interfaces. For this, a solvation model called VASPsol interesting object of study as well as versatile components for indus- was developed, which models the electrode part of the interface at trial applications. Piezoelectric materials can serve as sensors and density functional theory (DFT) level and represents the electrolyte actuators in a range of fields covering vibration control in airplanes, part through an implicit model based on the Poisson-Boltzmann ultrasound applications in submarines and medical devices or equation. In this work, this solvation model is being utilized to pickups for musical instruments. While for many piezoelectric study the effect of electrolyte and applied electric potential on the applications the presence of porosity would be detrimental, in some surface energies of (100), (110) and (111) facets of platinum and cases – such as for medical or marine ultrasound devices as well as copper electrodes. We find that the calculated electrode potentials for energy harvesting systems – porosity and pore morphology are of zero charge for Pt and Cu are close to the experimental values. used to optimize device performance. However, the associated larger We calculate adsorption energies and other defect energies such as surface area makes the materials more prone to chemical reactions step, kink, and vacancy for these facets in Pt and Cu electrodes to with the environment, which can degrade the long-term stability provide insight into the interfacial structure and processes for elec- of the desired performance. In the present study, we investigate the trochemical etching and metal deposition. influence of porosity on the piezoelectric and mechanical proper- (EAM-P003-2018) Electrocaloric effect, dielectric, ferroelectric ties of barium titanate ceramics. Different pore formers were used and piezoelectric properties in normal and relaxor phases of La- to create pores of different size and shape. The samples were soaked doped PZT(65/35) in saline solution and the change in properties was recorded over 1 1 1 the course of two weeks. Both piezoelectric and mechanical proper- S. Samanta* ; V. Sankaranarayanan ; K. Sethupathi ties were found to degrade with increasing porosity. However, the 1. Indian Institute of Technology Madras, Department of Physics, India soaking procedure had little influence on these characteristics. Here, we report the change in electrocaloric effect (ECE) due to the change in doping concentration of La in PZT. In order to do this, PZT Poster Session (65/35) with La 6 - 9 % are prepared using alkoxide route of sol-gel Room: Orange A/B synthesis, followed by heat treatment at 700 °C. Samples are sintered using a specially designed double atmospheric layer protected 5:30 PM sintering method to protect lead loss at high temperatures. The morphological study and phase confirmation are carried out using (EAM-P001-2018) Electric-field assisted bonding of YSZ/alumina scanning electron microscopy and X-ray diffraction respectively. bilayers The dielectric measurements are done in the frequency range from C. Grimley*1; A. Prette2; J. Schwartz3; E. C. Dickey1 100 Hz to 10 MHz at different temperatures from -50 °C to 300 °C. 1. North Carolina State University, Materials Science and Engineering, USA Polarization (P) vs. electric field (E) measurements are carried out 2. Lucideon, United Kingdom in the required temperature range to calculate the ECE. The rela- 3. Pennsylvania State University, Department of Engineering Science and tion between strain and relative permittivity with electric field are Mechanics, USA analyzed from P-E measurements. The piezoelectric properties are also studied at room temperature. High value of ECE in the vicinity In the last few years, there has been a growing interest in applying of room temperature is desirable for practical applications. For a flash sintering to multiphase samples and geometries, including material, ECE is highest around its Curie temperature. The Curie multilayer stacks and 3D composites. Open questions include temperature of the PZT (65/35) is found to decrease with increasing whether the inhomogeneity of point defects and chemical species La concentration, which in turn makes the material more suitable at a biphasic interface affect the onset or effectiveness of the flash for refrigeration and other applications near room temperature. sintering process, and if the constraint between bodies with different sintering rates is alleviated by field-induced plasticity. These ques- (EAM-P004-2018) Effect of Mn-addition on broadband dielectric tions are particularly relevant in layered applications like thermal properties of PMN-10PT ceramics barrier coatings (TBCs) where a clean bond and high adhesion R. Katiliute1; M. Ivanov*1; M. Vrabelj2; L. Fulanovic2; A. Bradesko2; dramatically effect the coating performance and lifetime. Here, we Z. Kutnjak2; B. Malic2; J. Banys1 present the early results of a study investigating adhesion improve- 1. Vilnius University, Lithuania ment via flash sintering between materials found in standard TBC 2. Jozef Stefan Institute, Slovenia systems: 8YSZ and α-alumina. The powders were contacted in bulk, creating a bilayer of green bodies which can be produced in multiple Relaxor-based solid solutions, especially the ones with lead tita- orientations. Processing parameters, including electric field magni- nate as the second member, have a lot of potential applications due tude, orientation, and current density, were varied. The electrical to their exceptional properties: piezoelectric, high dielectric permit- behavior during flash was evaluated for interaction between the tivity, electrocaloric effect, etc. These are due to various mechanisms, layers i.e. effects of electrical inhomogeneity. SEM and EDS were including high mobility of domain walls and presence of polar used to examine spatial densification differences in each layer and nano regions or ferroelectric nanodomains. The 0.9Pb(Mg1/3Nb2/3) any interdiffusion between them. O3–0.1PbTiO3 (PMN-10PT) relaxor ferroelectric ceramics exhibit large dielectric permittivity anomaly and a phase transition to the ferroelectric state in the vicinity of room temperature. These properties make it a good candidate to study influence of various dopants on functionalities. Manganese is a nice candidate to study, as it can be incorporated isovalently, ant it is known to significantly reduce dielectric losses and electrical conductivity in lead-based perovskites.

34 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

We studied the influence of Mn doping on dielectric properties of (EAM-P007-2018) Influence of KBT on the structure and high density (>95%) PMN-10PT ceramics by means of broadband ferroelectric properties of BCZT ceramics dielectric spectroscopy in 20 Hz – 40 GHz range using flat capacitor M. N. Al-Aaraji*1 (low frequencies), coaxial lines and waveguides (microwave range). 1. University of Manchester, School of Materials, United Kingdom The Mn-addition significantly decreases the dielectric permittivity and losses with strong indication of suppression of domain wall Barium titanate ceramics modified by calcium and zirconium movement and mobility of polar nanoregions. Various relaxational dopants, denoted BCZT, exhibit promising piezoelectric properties processes were resolved and will be discussed during the presentation. with a piezoelectric charge coefficient, d33, in the region of 600 pC/N being reported at room temperature. The need for high sintering (EAM-P005-2018) Dielectric Response of the Methylammonium temperatures for densification of BCZT is a serious concern, partic- Lead Halide Solar Cell Absorbers ularly when considering the compatibility with certain substrates I. Anusca3; S. Balciunas1; P. Gemeiner2; S. Svirskas1; M. Sanlialp3; G. Lackner3; for thick film deposition. It has been proposed that the incorpora- 3 1 1 1 4 C. Fettkenhauer ; J. Belovickis ; V. Samulionis ; M. Simenas ; E. Tornau ; tion of bismuth-based perovskite compounds, such as BiFeO3 and 1 2 1 3 3 M. Ivanov ; B. Dkhil ; J. Banys* ; S. V. Vladimir ; D. C. Lupascu Bi(Mg0.5Ti0.5)O3 into BCZT could both increase the temperature-sta- 1. Vilnius University, Lithuania bility of properties and improve the sintering behavior. The aim of 2. CentraleSupelec CNRS-UMR8580 Université Paris-Saclay, France the present study was to determine the effects of adding (K0.5Bi0.5) 3. University of Duisburg-Essen, Germany TiO3 (KBT) into BCZT solid solutions having 2 different calcium 4. Center for Physical Sciences and Technology, Lithuania titanate contents. The effects of increasing KBT content, in the range from 0 to 65 mol%, on phase transition behaviour, densification, Hybrid organic–inorganic perovskites have recently attracted over- microstructure, dielectric, ferroelectric and piezoelectric properties whelming attention due to their excellent photovoltaic performance of these ceramics were systematically investigated. Subsequently, yielding efficiencies well exceeding 20%. This has been related to further investigations were conducted to eliminate second phase properties such as long charge carrier lifetime, the exceptionally formation and enhance the ferroelectric properties through the large diffusion length, large absorption coefficient, high carrier incorporation of excess bismuth oxide and optimisation of the heat mobilities, large open-circuit voltages, and direct band gap. The treatment procedures. organo-lead-trihalide perovskite compounds, CH3NH3PbX3, are the forerunners in efficiency. We address the key role of the dynam- (EAM-P008-2018) Ab-Initio Prediction of Novel 2D Group-III ical nature of MA dipoles by combining large frequency range and Oxides by Evolutionary Algorithms temperature-dependent dielectric measurements with ultrasonic. H. Lester*1; B. Revard2; M. Ashton1; D. Gluhovic1; R. G. Hennig1 Dielectric measurements were performed between temperatures 1. University of Florida, Materials Science and Engineering, USA 100 and 300 K and frequencies 102 –1011 Hz utilising a HP 4284A 2. Cornell University, USA precision LCR meter, Agilent 8714ET vector network analyzer with a sample-terminated coaxial line and rectangular waveguide system Combining an efficient evolutionary algorithm for the search of with an Elmika scalar network analyser R2400. All measurements the energy landscape of two-dimensional (2D) materials with accu- were performed at a rate of 1 K min−1. We show that a sufficiently rate density-functional theory (DFT) calculations, we predict new, high dielectric constant exists across the entire frequency range low-energy 2D materials in the family of group-III oxides, A2O3 allowing for efficient screening of charged entities. This is the funda- with A=B, Al, Ga, and In. For B2O3, we discover a planar 2D struc- mental effect facilitating the diffusion of photogenerated carriers. ture with a surprisingly low formation energy of about 20 meV/atom

Furthermore, measurements are complimented by Monte Carlo relative to bulk B2O3. For Al2O3, we identify a structure consisting of simulations to show the antipolar nature of the structural phase 2 Al and 3 oxygen layers with a formation energy of about 190 meV/ transitions. atom. These formation energies are comparable to those of experimentally synthesized 2D materials indicating that these materials (EAM-P006-2018) Enhanced Curie temperature and piezoelectric could be grown by techniques such as MBE and CVD. We find that properties of Sn doped (x)(Ba0.82Ca0.13Sn0.05)TiO3 – (1-x) 2D B2O3 and Al2O3 are semiconducting and that 2D Al2O3 is stable Ba(Zr0.15Ti0.85)O3 perovskite system in aqueous environments, indicating potential applications in elec- V. Sarangi*1; A. Pramanick1 tronic devices and as protective layers. 1. City University of Hong Kong, Materials Science and Engineering, (EAM-P009-2018) Effects of Dysprosium Oxide on Sintering Hong Kong Behavior and Electrical Conductivity of Samarium Doped Ceria Piezoelectric ceramics are used as electromechanical transducers S. L. Reis*1; E. N. Muccillo1 in many applications such as sonars, actuators, ultrasonic trans- 1. Energy and Nuclear Research Institute, Brazil ducers. Due to the toxicity of lead (Pb) and its detrimental effects to the environment, it is preferable to replace lead (Pb) in commer- Solid electrolytes based on rare earth-doped cerium dioxide are cial piezoelectric ceramics. (Ba,Ca) (Zr,Ti)O3 or BCZT has been of considerable interest for potential application in intermedi- proposed as a possible alternative to Pb-based piezoceramics such ate-temperature solid oxide fuel cells, IT-SOFC. Nevertheless, some as PZT. Despite the fact that (Ba,Ca) (Zr,Ti)O3 system exhibit large constraints related to their sintering behavior along with improve- piezoelectric properties, their potential applicability is limited by ment of the ionic conductivity are still object of investigation. In low curie temperatures (i.e., TC ~60 °C). In order to overcome this this work, dysprosium ion was chosen as a second additive/dopant, limitation of BCZT ceramics, we have constructed a new system of aiming to obtain a ceramic solid electrolyte with optimized ionic

(x)(Ba Ca Sn) TiO3 - (1-x) Ba(Zr Ti)O3 perovskite solid solution, conductivity. Compounds of Sm0.2-xDyxCe0.8O1.9 with 0 % x % 0.2 which exhibit an improved curie temperature TC of up to ~100 °C. were prepared by solid-state reaction, and the influence of the addi- The introduction of tin (Sn+2) at the A-site, leads to formation of a tive content on densification and ionic conductivity was analyzed broad morphotropic phase boundary (MPB) region with coexisting by density, X-ray diffraction and impedance spectroscopy measure- rhombohedral and tetragonal phases. The volume fractions of rhom- ments. All compositions were found to exhibit cubic fluorite-type bohedral and tetragonal phases changes with x in the MPB region. structure. The sintered solid electrolytes achieved densities higher In this work, we investigated the correlations between the different than 92% of the theoretical value after sintering at 1500°C/3 h, and crystallographic phases present and the dielectric, piezoelectric and higher ionic conductivity than the Sm0.2Ce0.8O1.9 parent electrolyte. ferroelectric properties of the (x)(Ba Ca Sn)TiO3 - (1-x) Ba(Zr Ti)O3 perovskite solid solution system.

*Denotes Presenter Electronic and Advanced Materials 2018 35 Abstracts

(EAM-P010-2018) Samaria-doped ceria with impregnation of members of the superellipsoidal series, i.e., octahedron, sphere, cube molten lithium/potassium carbonate for application as CO2 and intermediate shapes. We observe a rich variety of polarization separation membranes textures and interesting transitions between them, as the particle T. Porfirio1; E. N. Muccillo1; F. Marques2; R. Muccillo*1 shape and size are being changed. We also find that the composite system response to an applied field, i.e., the shape of its P vs E loop, 1. Energy and Nuclear Research Institute, Brazil is tunable by controlling the particle size and orientation. In partic- 2. University of Aveiro, Portugal ular, multistage switching is possible in particles with vortex-like Composite membranes for carbon dioxide separation were obtained polarization textures, which may be useful for memory applications. with vacuum infiltration of an eutectic mixture of potassium and lithium molten carbonates into a samaria-doped ceria (SDC) porous (EAM-P013-2018) Mesoscale modeling of stress induced band- matrix at high temperature. Porous SDC were obtained by thermal gap attenuation in ZnO NanowiresMesoscale modeling of stress removal of LiF sacrificial pore former. Scanning electron microscopy induced band-gap attenuation in ZnO Nanowires and scanning probe microscopy micrographs allowed for estimating L. Kuna*1; J. Mangeri1; P. Gao2; S. Nakhmanson2 pore volume and molten carbonate percolation through porous 1. University of Connecticut, Physics, USA SDC. Impedance spectroscopy measurements at temperatures 2. University of Connecticut, Institute of Materials Science, USA below and above the melting temperature of the carbonates show the contributions of oxide and carbonate ions to the total electrical Semiconducting zinc oxide (ZnO) is a highly attractive material conductivity of the ceramic membranes, which is dependent on the for nanoscale applications, since it can be easily shaped into a wide pore volume. variety of different shapes, including nanopillars and nanowires. Here, we have utilized a mesoscale finite-element based modeling (EAM-P011-2018) Freeze casting of LAGP electrolyte for textured approach to study stress induced band-gap changes in monolithic 3D all-solid-state lithium-ion battery multifunctional composites ZnO nanowires with diameters ranging from 100 to 800 nanometers. W. Huddleston*1; F. Dynys2; A. Sehirlioglu1 Obtaining good agreement with experimental results for the monolithic wires, we have also investigated core/shell Zn/ZnO nanowire 1. Case Western Reserve University, Department of Materials Science and geometries. Size, shape, morphology, core/shell volume ratio and Engineering, USA core protrusion beyond the shell were optimized for maximum 2. NASA Glenn Research Center, USA band-gap downshifts. For the core/shell nanowire arrangements In this study, all-solid-state structural lithium-ion batteries, a we predict downshifts in excess of 0.25 eV, as compared to the type of load bearing electrochemical energy storage that provides 0.1 eV maximum downshift measured in monolithic wires, which, systems-level weight savings, is being pursued for the reali- in combination with other band-gap manipulation techniques, can zation of inherently safe next generation hybrid-electric and greatly expand the utility of such nanostructures for optoelectronic all-electric green aerospace propulsion systems. Currently investigated applications. all-solid-state batteries do not meet the requirements for specific power and mechanical stability. To address these issues, freeze (EAM-P014-2018) Dielectric Properties of Ferroelectric Materials casting of lithium aluminum germanium phosphate (LAGP) elec- on Aerospace Alloys trolyte material has been explored for the creation of a textured 3D T. Patel*1; P. Alpay1; R. Hebert1 electrolyte scaffold with large interfacial surface area for high power 1. University of Connecticut, Materials Science and Engineering, USA discharge and hierarchical porosity for accommodation of active material volume changes during electrochemical cycling. We report The current trend of additive manufacturing aerospace components the effects of freeze casting processing parameters on the microstruc- made from high-temperature alloys has led to the consideration of tural development and mechanical performance of the scaffolds, integrated functionality such as sensors and actuators. The combina- characterized through scanning electron microscopy and ring-on- tion of ferroelectric oxides and aerospace alloys to be manufactured ring mechanical testing. Slurry composition and casting parameters in a single process step provokes interest over the compatibility of such as solids loading, casting speed, tape angle, and temperature such materials with its different physical parameters. In this theoret- gradients have been modified to determine the impact on density, ical work, the effects of coefficients of thermal expansion mismatch lamellar morphology, and final load bearing performance. on materials properties are examined for PZT 20/80 thin films on four conventional, aerospace alloys: Inconel 718, Ti-6Al-4V, Al6061, (EAM-P012-2018) Shape and size dependent phase and stainless steel 17-4 PH. A non-linear thermodynamic model transformations and field-induced behavior in ferroelectric is employed to calculate dielectric, pyroelectric and piezoelectric nanoparticles properties as a function of growth temperature for these systems. K. Pitike*1; J. Mangeri2; H. Whitelock2; T. Patel1; P. Dyer1; O. Heinonen3; It is found that there are shifts in the ferroelectric phase transition P. Alpay1; S. Nakhmanson1 to higher temperatures due to compressive thermal strains. As a result, the dielectric constants of PZT 20/80 on Ti-6Al-4V, stain- 1. University of Connecticut, Materials Science and Engineering, USA less steel 17-4 PH and Inconel 718 with a growth temperature (T ) 2. University of Connecticut, Department of Physics, USA G of 700 °C all surpass that of bulk PZT 20/80. The former two also 3. Argonne National Lab, Material Science Division, USA have higher pyroelectric and piezoelectric coefficients than bulk, Composite materials made up of ferroelectric nanoparticles which indicate its suitability for potential applications. PZT 20/80 on dispersed in a dielectric matrix are being actively investigated for Ti-6Al-4V deposited at TG=700 °C displays the largest response of a variety of novel electronic and energy harvesting applications. p=0.0412 μC cm-2 °C-1 and d33=97.439 pC/N at room temperature. However, the dependence of their functional properties on shapes, sizes, orientation and mutual arrangement of ferroelectric parti- (EAM-P015-2018) Effect of Gd2O3 additives on the electrical cles is currently not fully understood. We utilize a time-dependent properties of ZnO varistor at different temperatures Ginzburg-Landau approach combined with coupled-physics F. H. Al-Hamed*1 finite-element-method based simulations to study the effects of 1. Najran University, Saudi Arabia shape, size and mutual arrangement of ferroelectric nanoparticles on their polarization topology, both equilibrium and under The influence of Gd2O3 (0, 0.2, 0.5, 1, 1.5) mol% additives on applied electric and elastic fields. Perovskite PbTiO and BaTiO are electrical properties of ZnO – Pr6O11 – Co3O4 – Cr2O3 – Gd2O3 3 3 (ZPCCG) – based varistors were studied. Samples were prepared by employed as generic ferroelectric materials, while air and SrTiO3, are used as the dielectric matrix. Particle shapes considered involve using the standard ceramic technique (traditional thermal chemistry method). The grain size of prepared samples was obtained by SEM. 36 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

The DC measurements (nonlinear properties, capacitance – voltage the doped CeO2 ceramics exhibited an increase in conductivity with characteristics) and dielectric properties at different temperatures values approaching 10 S/m at 1500 K, with electronic conductivity (25, 50, 75, 100, 125, and 150oC) and in the frequency range 20Hz dominating in the doped compositions. Corrosion tests also indi- to 3MHz were determined. The values of α and EB decreased with cated these materials are relatively inert in the presence of K2CO3 up increasing temperature. The potential barrier height φB increased to 1500°C. Overall, these tests suggest that ceria-based ceramic elec- with increasing temperature. The Relation between Conductivity trodes show promise for use in MHD generators. and Temperature. It was observed that the conductivity decreased with decreasing temperature. (EAM-P020-2018) Electric-Field Induced Strains in (Bi0.5Na0.5) TiO3-(Bi0.5K0.5)TiO3-Based Piezoceramics (EAM-P016-2018) Evaluation of coloration behavior with york- S. K. Gupta*1; M. Hilliker1; D. Cann1 shell structured core-shell a-Fe O nanorod 2 3 1. Oregon State Univ, School of Mechanical, Industrial, and Manufacturing 1 1 1 R. Yu ; G. An ; Y. Kim* Engineering, USA 1. Korea Institute of Ceramic Engineering and Technology (KICET), Piezoelectric materials based on lead zirconate titanate (PZT) have Republic of Korea long been researched and commercialized in applications involving

In this study, hollow type α-Fe2O3@SiO2 nanoparticles were sensors, actuators, and transducers. The high polarizability and fabricated by treatment of SiO2 shell with mild basic solution. electronic structure of lead give PZT its impressive piezoelec- The α-Fe2O3 takes center stage for red pigment due to eco-friend- tric properties. In recent years, however, lead-free piezoceramics liness and low cost. Hollow silica have been of long-term interest have seen increasing focus due to the high toxicity of lead. Of the due to their potential uses for controlled drug release, coatings, common lead-free alternatives, (Bi0.5Na0.5)TiO3-(Bi0.5K0.5)TiO3 and micro reservoirs containing catalysts for confined reactions. (BNT-BKT) based piezoelectric solid solutions exhibit comparable

The spindle shaped α-Fe2O3 nanoparticles were initially prepared properties to PZT: d33 = 126 pC/N, d33* = 214 pm/V, k33 = 0.56, and as core materials and subsequently coated with silica using sol-gel Td = 206 °C. The addition of a ternary compound to BNT-BKT has method. The hollow structure core-shell particles were produced been shown to lead to higher effective piezoelectric constants with by dissloution of SiO2 layer with NH4OH. The redness value of the values of d33* surpassing 500 pm/V. This has been demonstrated etched samples (a* = +24.94) was higher than that of the hematite with a large number of ternary compounds including (K,Na)NbO3, sample (a* = +20.08), these samples had values lower than that of the SrTiO3, and a variety of BiMeO3 compounds. The mechanism coated sample (a* = +31.28). The morphology and coloration of each behind these high strains is tied to an electric-field induced phase samples were investigated in detail by transmission electron micros- transformation involving a non-polar pseudo-cubic phase transi- copy (TEM), and CIE Lab color parameter measurements. tioning into a polar tetragonal or rhombohedral phase, accompanied by a large longitudinal strain. This poster will summarize recent (EAM-P018-2018) Finite Element Modelling of Poly(Methyl work on ternary compounds in this system and explore the relation- Methacrylate)/Methyl Ammonium Lead Iodide Composites ship between the d33* and chemical and structural characteristics in 1 1 1 1 C. D. Kennedy* ; J. S. Dean ; D. C. Sinclair ; I. M. Reaney the BNT-BKT-ABO3 solid solutions. 1. The University of Sheffield, Material Science and Engineering, (EAM-P021-2018) When do parallel pathways influence the brick United Kingdom work layer model in electroceramics and how should we analyse Methyl ammonium lead iodide MALI (CH3NH3PbI3) has a their impedance spectra? perovskite structure (εr = 60) and may be fabricated at room J. P. Heath*1; J. S. Dean1; J. Harding1; D. C. Sinclair1 temperature using a mechano-synthesis route in ethanol. In this 1. University of Sheffield, Material Science and Engineering, study, MALI is used to form MALI/Poly(methyl methacrylate) United Kingdom PMMA composites. Finite element modelling is used to simulate the electrical response of MALI particles dispersed in PMMA. The Impedance spectroscopy is a useful technique to interrogate elec- results are compared to experimentally determined values of permit- troceramics over a spectrum of frequencies potentially revealing tivity as a function of the volume fraction of MALI. more information about core-shell and grain boundary effects than can be obtained from DC or fixed frequency measurements. This (EAM-P019-2018) Electrical conductivity of ceria electrodes for makes impedance spectroscopy a sensitive and attractive character- use in MHD generators isation technique. A disadvantage, however, is how best to analyse B. L. Wright*1; M. Johnson1; D. Cann1; K. Kwong2; C. Woodside2 the data. Firstly, there is the choice of an equivalent circuit to model 1. Oregon State Univ, School of Mechanical, Industrial, and Manufacturing the data. Traditionally, a dual RC circuit (bulk and grain boundary Engineering, USA components connected in series) has been popular for conven- 2. U.S. Department of Energy, National Energy Technology Laboratory, tional electroceramics with its applicability best suited to ceramics USA with thin resistive grain boundaries (brick work layer model). This approach neglects the grain boundaries in parallel with the bulk Direct power extraction using oxy-fuel combustion and magnetohy- ceramic. However, with increasing use of core-shell microstructures drodynamics (MHD) has the potential to increase a thermal power and nano-grained ceramics is this approach valid when the bulk is plant’s efficiency by adding a high temperature energy conversion of similar thickness to the grain boundary? Previous models have process to existing power cycles. Within an MHD generator, accel- attempted to use a parallel brick layer model to fit nano-grained erated oxy-combustion products are expected to have temperatures ceramics. Here we present finite element simulations of core-shell of about 2400 to 3000 K. Electrodes at the generator walls are used microstructures with the aim of demonstrating preferred fitting to extract the power. The development of high temperature elec- procedures. An overview of which impedance formalism (or combi- trodes is desirable in order to reduce wall heat losses, among other nation of formalisms) works best for core-shell microstructures with considerations. In this work, ceria-based ceramic electrodes were a range of shell properties will also be given. developed for use as MHD electrodes. Ceramic disks of undoped

CeO2 and Y2O3 - and Gd2O3 -doped CeO2 were synthesized using solid state synthesis. The sintered ceramics were analyzed via x-ray diffraction, and the electrical properties were measured via impedance spectroscopy and current-voltage measurements. In addition, the electrochemical potential measurements were conducted to determine the role of ionic conductivity in these materials. Overall, *Denotes Presenter Electronic and Advanced Materials 2018 37 Abstracts

(EAM-P022-2018) Comparative study of macroscopic and superconducting magnetic energy storage (SMES), power elec- nanoscale polarization switching in large area PLD grown PZT tronics including inverters, and cryocooling technologies. Properties thin films of cryogenic systems and components will be presented, including M. Rath*1 technical readiness level and scaling of power densities for varying power level, and these properties will be compared to Cu-wire based 1. IIT Madras, Physics, India systems. By optimizing laser rastering conditions and controlling PbO evap- (EAM-P025-2018) Comparison Study of the Flux Pinning oration, we have grown high quality large area PbZrxTi1-xO3 (PZT) thin films using off-axis pulsed laser deposition (PLD) method. Enhancement of YBa2Cu3O7-δ Superconductor with BaHfO3 and The realization of high quality PZT thin films over a large area Y2O3 Single and Mixed Phase Additions with uniform polarization is a challenging problem because of the M. Sebastian*2; C. Ebbing2; T. Bullard6; W. Zhang4; J. Huang4; H. Wang4; 5 5 5 1 formation of non-ferroelectric or pyrochlore like PbTi3O7 phases at B. Gautum ; C. Shihong ; J. Wu ; T. J. Haugan higher temperature. The polycrystalline nature of the sample with 1. Air Force Research Lab, AFRL/RQQM, USA RMS surface roughness around 2.6 nm was observed in our result. 2. UDRI, USA We demonstrate the existence of stoichiometry ferroelectric PZT 4. Purdue University, School of Materials Engineering, USA thin films over a large area which was confirmed by recording both 5. University of Kansas, Dept. of Physics & Astronomy, USA in macroscale and nanoscale level of polarization mapping with 6. UES, USA remnant polarization (2Pr) of 62 μC/cm2 and observation of only 1800 ferroelectric domain switching respectively. The achievement of Adding nanophase defects to YBa2Cu3O7-δ (YBCO) superconductor high quality large area PZT thin films with uniform polarization is thin films is well-known to enhance flux pinning, resulting in an of immense importance for PZT based devices such as under-water increase in current density (Jc). While many previous studies focused SONAR devices and in power harvesting. on single phase additions, the addition of several phases simultaneously shows promise in improving current density by combining (EAM-P023-2018) Field- and temperature-driven transitions in different pinning mechanisms. This paper compares the effect of the graphitic samples as signatures of superconducting fluctuations addition of two insulating, nonreactive phases of barium hafnium N. Gheorghiu*2; C. Ebbing3; T. J. Haugan1 oxide (BHO) and yttrium oxide Y2O3, both as a single addition of BHO and as a double addition in conjunction with Y O . Processing 1. Air Force Research Lab, AFRL/RQQM, USA 2 3 parameters vary the target composition volume percent of BHO 2. UES, Inc., USA from 2-6 vol. % for the single doped YBCO targets while main- 3. University of Dayton Research Institute, USA taining 3 vol. % Y2O3 for the double doped YBCO targets. Pulsed Nature is a wealth of phase transitions like the ubiquitous ice-wa- laser deposition produced thin films on LaAlO3 (LAO) and SrTiO3 ter-vapor, ferromagnetic, ferroelectric, martensitic, nematic to (STO) substrates at various deposition temperatures. Comparison smectic liquid crystal, or normal to superconducting phase. An of strong and weak flux pinning mechanisms, current densities, crit- order parameter characteristic to the physical system undergoes ical temperatures, and microstructures of the resulting films will be changes about the transition point. In this work, graphitic samples presented. are investigated via PPMS magnetization and magneto-transport measurements with temperatures in the range 1.9 K to 300 K and (EAM-P026-2018) YBa2Cu3O7 thin films with large, congruent, magnetic fields up to 9 T. Metal-insulating and reentrant insulat- columnar Y2BaCuO5 pinning centers: Magnetization creep and ing-metal transitions, known to be of quantum nature, are observed decay in the temperature-dependent resistivity. From magneto-transport C. Myers*1; M. Sebastian2; M. A. Susner2; M. D. Sumption1; T. J. Haugan2 and magnetizations measurements we have found either tempera- 1. Ohio State University, Materials Science and Engineering, USA ture-, electric field- or magnetic field-induced phase transitions. 2. Air Force Research Lab, Aerospace Systems Directorate, USA Features that resemble those characteristic to high-temperature superconductors might be due to the interplay between excitonic, Maximizing critical current density (Jc) and minimizing flux creep in magnetic, and superconducting fluctuations. Acknowledgements: high temperature superconductors (HTS) is critical for their inclu- The Air Force Office of Scientific Research (AFOSR), The Aerospace sion in accelerator magnets where both high magnitude magnetic Systems Directorate (AFRL/RQ), and United Energy Systems (UES, fields and high magnetic field stability are required. However, Inc.) whereas critical current density can be enhanced by the addition of many shallow pinning centers, or the addition of fewer deeper pins, (EAM-P024-2018) Status of Cryogenic/Superconducting flux creep is better managed by the addition of deep pins. Pulsed Drivetrain Technologies for Electric Propulsion of Aircraft laser deposition (PLD) was used to synthesize YBCO samples with T. J. Haugan*1; G. Panasyuk2 different types of pinning centers. Uniquely structured YBa2Cu3O7 samples with large congruent nanorods of Y BaCuO were fabri- 1. U.S. Air Force Research Laboratory, USA 2 5 cated with volume fractions of 0, 5, 10, and 15%. XRD and TEM 2. UES Inc, U.S. Air Force Research Laboratory, USA characterization was performed. Magnetic Jc(B,T,q) properties Hybrid-electric-vehicle (HEV) or electric-vehicle (EV) propul- were determined. Additionally, the magnetic relaxation of the sion is well understood from the automotive industry, and achieves samples was measured at fields from 0-8 T and at temperatures of very significant increases of energy efficiencies of 2-3x from the 4.2 to 77 K. The results of these measurements were used to generate use of non-combustion technologies and ‘smart’ energy manage- U(J) vs J curves for each sample; fits were attempted to extract an ment including brake regeneration. The use of battery-electric and intrinsic pinning potential (U0). hybrid-electric propulsion for aircraft has increasingly been realized in the last 5 years, and has been successfully implemented in 2 and 4 passenger aircraft. This paper will summarize recent progress in this field for aircraft, and present case studies of how cryogenic/ superconducting electric power systems can positively impact hybrid-electric or all-electric power systems and capabilities, for different size and power level aircraft. Cryogenic drivetrain and components studied include generators and motors, power transmission cables, power storage devices including Li-batteries and

38 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

(EAM-P027-2018) Calorimetric Measurements of YBCO (EAM-P029-2018) Designing Electromechanical Properties Conductors and Cables at High dB/dt in a Stator Machine of (Na1/2Bix)TiO3-Based Ferroelectrics Through A-Site Non- Environment Stoichiometry T. J. Haugan*1; J. P. Murphy2; M. D. Sumption3; E. W. Collings3; T. Bullard5 T. Frömling*1; S. Steiner1; A. Ayrikian2; M. Dürrschnabel1; M. Leopoldo1; 1 3 2 4 1. U.S. Air Force Research Laboratory, AFRL/RQQM, USA H. Kleebe ; H. Hutter ; K. G. Webber ; M. Acosta 2. University of Dayton Research Inc, U.S. AFRL, USA 1. Technische Universität Darmstadt, Materials Science, Germany 3. The Ohio State University, USA 2. Friedrich-Alexander-Universität Erlangen-Nürnberg, Materials Science 5. UES Inc, U.S Air Force Research Laboratory, USA and Engineering, Germany 3. Technische Universität Wien, Institute of Chemical Technologies and A new apparatus for measurement of AC loss in superconductors at Analytics, Austria high dB/dt has been developed, and recently tested and calibrated 4. University of Cambridge, Materials Science and Metallurgy, for operation. The test device has a spinning rotor consisting of United Kingdom permanent magnets arranged in a Halbach array; which exposes samples in a stator position with a peak radial field of 0.57 T, Defects influence the properties of ferroelectrics to a great extent. So and with high rotation speeds up to 3600 rpm achieves a radial far, limited knowledge exists on the impact of cation vacancies on dB/dt is 543 T/s and tangential dB/dt is 249 T/s. Loss is measured these materials, especially on (Na1/2Bi1/2)TiO3 (NBT)-based material. by calorimetry using nitrogen boiloff from a double wall calorimeter, Here, we report on the drastic effect of A-site non-stoichiometry and the system was calibrated using power from a known resistor. on the cation diffusion and functional properties exemplarily for

For calibration, Cu-tape and YBCO-tape losses were measured and the (Na1/2Bi1/2)TiO3-SrTiO3 (NBT-ST) solid solution. Experiments compared to results of a solenoidal magnet AC loss system measure- on NBT/ST bilayers and NBT-ST with Bi non-stoichiometry reveal ment of the same samples but limited to a field of amplitude 0.1 T that Sr2+-diffusion is enhanced up to nine orders of magnitude and a dB/dt of 100 T/s. Herein the use of this system for measuring in the Bi-excess material as compared to the Bi-deficient material. AC losses of a variety of YBCO coated conductors and cables will This in turn leads suppression of a core-shell microstructure and be performed, and results will be compared to measurements with a 6 times larger grain size in the Bi-deficient material. The changes solenoid magnet system and theory. Coated conductors are provided in microstructure also result in 38 % higher strain and one order of by several manufacturers with different architectures including fila- magnitude higher polarization in the Bi-excess material. Thus, the mented, varying width, and different quench protection metal layers work sheds light on the rich opportunities that A-site stoichiometry with varying thickness. Also AC losses will be reported on several offers to tailor NBT-based materials cation transport, microstruc- types of cable structures, including stacked tapes and conductor-on- ture, and electromechanical properties. round-core (CORC) structures. (EAM-P030-2018) Fractal Hull of Grains Cluster Boundary of (EAM-P028-2018) Quasistatic Phononic Energy Transport Ceramics and Micro Impedances between Nanoparticles Mediated by a Molecule V. Mitic*1; V. Paunovic2; L. Kocic2 2 3 1 G. Y. Panasyuk* ; K. L. Yerkes ; T. J. Haugan 1. Serbian Academy of Sciences, Institute of Technical Sciences, Serbia 1. Air Force Research Lab, AFRL/RQQM, USA 2. Faculty of Electronic Engineering, University of Nis, Serbia 2. UES Inc., USA The capacity component in micro impedances is an important prop- 3. Air Force Research Lab, AFRL/RQQI, USA erty of electronics ceramics. Intergranular structure and dielectric We consider phononic energy transport between nanoparti- properties of a grains cluster can be advanced simulated using fractal cles mediated by a molecule. The nanoparticles are considered as hull (FH) of boundary configuration. In the porous powder mate- thermal reservoirs described by ensembles of finite numbers of rial, two aspects of cluster fractality FH have been noticed - the space harmonic oscillators within the Drude-Ullersma model having, of holes (pores) as a negative space and the positive space made in general, the time scale t ~ 1/Δ1,2 is investigated using the gener- by collection of grains. Several types of the FH are proposed. The alized quantum Langevin equation. The equations describing the average one, local, weak limited etc. For classical hull, it is possible to dynamics of the averaged eigenmode energies are derived and have six intergranular connection types. For the FH contents, with solved, and the resulting expression for the energy current between the corrected degree of the scale depend diameter, the new ways the unequal mode spacings Δ1 and Δ2, which amount to different exist for grain clusters contact between maximums and minimums numbers of atoms in the nanoparticles. The quasistatic energy of the grain boundaries. This approach directly affects description of transport between the nanoparticles on nanoparticles is obtained the surface area energy reduction and concept of working tempera- and explored. Unlike the case when the thermodynamic limit is ture of BaTiO3-ceramics, i.e. its dielectric and conductive properties. assumed resulting in time-independent energy current, finite-size Since the REE (REM) additives may substantially increase fractality effects result in temporal behavior of the energy current that evinces of ceramics clusters, the proposed method is useful to consider the reversibility features combined with decay and possesses peculiari- issue of super capacity. ties at time moments t = 2πn/Δ + 2πn/Δ for non-negative integers 1 2 (EAM-P031-2018) Lead Free Thick Films Produced via Aerosol n and m. When Δ1,2→ 0, an expression for the heat current obtained previously under assumption of the thermodynamic limit is repro- Deposition duced. The energy current between two platinum nanoparticles E. Gorzkowski*1; E. Patterson3; S. D. Johnson1; D. Park2 mediated by a carbon oxide molecule is considered as an application 1. Naval Research Laboratory, USA of the developed model. 2. Korea Institute of Materials Science, Republic of Korea 3. ASEE, USA

Aerosol deposition (AD) is a thick-film deposition process that can produce layers up to several hundred micrometers thick with densities greater than 95% of the bulk. The primary advantage of AD is that the deposition takes place entirely at ambient temperature; thereby enabling film growth in material systems with disparate melting temperatures. The bonding and densification of the film and film/substrate interface are thought to be facilitated by local temperature rise, high pressure, and chemical bonding during deposition, which leads to a dense nano-grained microstructure. *Denotes Presenter Electronic and Advanced Materials 2018 39 Abstracts

In this talk we present results on the deposition of dielectric and explained by the inferior crystal quality, which is observed by the ferroelectric materials deposited by aerosol deposition including the rocking curves. A high energy storage density of 37.6 J/cm3 with h effect of processing parameters on the resultant material properties. equals 77.6% was obtained on the (001)-orientated multilayer with 20 nm LSMO buffer, and these quite good energy storage perfor- (EAM-P032-2018) Cold Sintering Process of Magnetodielectrics mances sustain even at as high as 200 oC. All these results revealed an for Radio Frequency (RF) Applications important way for tuning the energy storage performances by LSMO S. El-Faouri*1; I. M. Reaney1 buffer, suggesting the potential application of lead-free electronics in 1. University of Sheffield, Materials Science and Engineering, United Kingdom lead-free energy storage industries.

M-type hexaferrites, e.g. BaFe12O19, have attracted a lot of atten- (EAM-P035-2018) Processing and properties of textured tion because of their excellent magnetic properties and potential polycrystalline LiTaO3 ceramics application in various fields [1]. They are utilized throughout the J. Ivy*1; G. L. Brennecka1 electroceramic industry not only in magnetic storage systems [2,3,4] 1. Colorado School of Mines, USA but also as RF substrates in the fabrication of filters and antennas.

The cold sintering processing (CSP) is a novel technique developed Lithium tantalate (LiTaO3) is a ferroelectric ceramic with a highly recently to achieve dense ceramics at extremely low temperatures anisotropic coefficient of thermal expansion, approximately a 4x (<180 °C) across a variety of ceramics, ceramic/ceramics and difference between the z and x or y directions, which makes creating ceramic/metal and polymer/ceramic composites [5]. The process polycrystalline specimens very challenging. Here, textured polycrys- utilises a small volume fraction of aqueous-based solutions as tran- talline LiTaO3 ceramics have been produced via a templated grain sient solvents to aid densification by a nonequilibrium mediated growth tape casting method. A templated microstructure is achieved dissolution–precipitation process [6]. Magnetodielectric compos- through the use of seed crystals which are made by controlled spall- ites have been fabricated using CSP at 120°C from BaFe12O19 and ation of the surface layer of z-cut LiTaO3 single crystals and are then Li2MoO4 end members. The microstructure, structure and proper- dispersed in a ceramic slurry and oriented with their crystallographic ties of these composites have been studied with a view to developing c-axis parallel to the thickness direction of the tape. Dielectric and substrates with bespoke permeability and permittivity for RF ferroelectric properties are discussed and compared to conventional applications. single crystal specimens. This work is supported by the National Science Foundation (DMR-1555015). (EAM-P033-2018) Investigation of the Sintering and Microstructural Evolution of CuO-doped Ternary Relaxor- (EAM-P036-2018) Interfacial Charge Polarization in a Nano-

PbTiO3 Ceramics Domained Polymer-Derived Amorphous SiAlCN Ceramic B. H. Watson*1; M. J. Brova1; Y. Chang1; E. R. Kupp1; J. Wu1; M. A. Fanton1; H. Li*1; L. An1 1 1 R. J. Meyer ; G. L. Messing 1. University of Central Florida, Materials Science and Engineering, USA 1. Pennsylvania State University, Materials Science & Engineering, USA A nano-domained polymer-derived SiAlCN ceramic was synthesized The ternary Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 with its microstructure and frequency-/temperature-dependent (PIN-PMN-PT) relaxor ferroelectric system has recently attracted dielectric properties and impedance behaviors characterized. A considerable attention because of its broader temperature usage major change in its dielectric constant is observed, most probably range, higher coercive field and comparable piezoelectric properties caused by a strong interfacial polarization process. The interfacial to binary PMN-PT. Within the development of these ternary relaxor polarization induced dielectric loss peaks were found to move to ferroelectric ceramics, doping engineering has emerged as a strategic higher frequencies with either increasing pyrolysis temperature or approach for tuning electrical properties, phase transition tempera- with rising testing temperature. The peak-shifting effect of the pyrol- tures, and sintering mechanics in this system. CuO, for example, ysis temperature is mainly attributed to the dominating increase in promotes sintering and densification in PbTiO3-based ceramics at the conductivity of the nano-sized free carbon phase, causing short- lower temperatures by forming a liquid phase eutectic with PbO, ened relaxation times. Testing temperature, in a similar manner, however, the influence of the dopant on the kinetics of phase forma- accounts for the rise in the conductivity of the free carbon phase thus tion and sintering in ternary relaxor ferroelectrics has seldom been the decreased relaxation times, with the relaxation process follows a investigated. In this work, the effects of CuO-doping on the phase band-tail hopping mechanism within the nano free carbon phase. formation of PIN-PMN-PT ceramics were observed using x-ray Impedance analysis reveals two relaxation processes stem from the diffraction analysis on isothermally heated powders, and the kinetics bi-phasic nature of the material, and also confirms the presence of of phase formation were then modeled as a function of time and accumulated space charge. Electric modulus, dielectric loss and temperature. The influence of the dopant on the sintering mechanics impedance results support the hopping type of conduction mecha- was also investigated using phase pure PIN-PMN-PT powder, as nism between localized states due to interfacial polarization. well as a reactive approach, to obtain a better understanding of the microstructural development. (EAM-P037-2018) Temperature Stable Dielectrics Based on BaTiO3-Bi(Zn1/2Ti1/2)O3-La(Zn1/2Ti1/2)O3 -Pb(Ni1/3Nb2/3)O3 (EAM-P034-2018) Giant Energy Storage Performances and Z. Colton*1; D. Cann1 Wide Temperature Range of Lead-free Capacitors with Different 1. Oregon State Univ, School of Mechanical, Industrial, and Manufacturing Orientation on LSMO buffers Engineering, USA Z. Sun*1; M. Liu1 High energy density ceramic capacitors with temperature stable 1. Xi’an Jiaotong University, School of Microelectronics, China permittivity across -150°C to 300°C are desired for a wide variety Mechanism of crystallographic orientations and LSMO buffer thick- of electronic devices. The goal of this work is to create a perovskite ness on the dielectric and energy storage properties of lead-free material that has a high level of B site cation disorder to take advan- epitaxial BCT/BZT multilayers (numeric periodicity=4) fabricated tage of a relaxor dielectric mechanism that helps realize temperature on Nb doped SrTiO3 (NSTO) substrates by using radio frequency stable dielectric properties. Ceramic solid solutions were synthe- magnetron sputtering system have been detailedly investigated. sized from oxide and carbonate precursors and calcined in air at The strong orientation dependence of ferroelectric properties of temperatures ranging from 900 to 1050°C and sintered in air at the multilayers is attributed to the relative alignment of crystallites temperatures ranging from 1050 to 1200°C. Initial results focused and spontaneous polarization vector, while the decreasing elec- on the BaTiO3-Bi(Zn1/2Ti1/2)O3- La(Mg1/2Ti1/2)O3 ternary system trical breakdown strength of increasing buffer thickness can be showed a minimal temperature dependence with a temperature 40 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts coefficient of permittivity (TCe) as low as -136.5 ppm/°C. However, BASIC SCIENCE DIV S5: Morphology the reduced permittivity values observed in these compounds motivated the inclusion of Pb(Ni1/3Nb2/3)O3 to increase the permit- Evolution and Microstructure tivity while hopefully maintaining a low Tmax. The phase equilibria Characterization and dielectric properties of compositions based on the compound BaTiO -Bi(Zn Ti )O along with additives La(Zn Ti )O and 3 1/2 1/2 3 1/2 1/2 3 Processing to Control Microstructure Pb(Ni1/3Nb2/3)O3 were investigated by X-ray diffraction and dielectric measurements. Results of this quaternary system show a sufficient Room: Nautilus B maximum permittivity but a large TCe=1417 ppm/°C. Future work Session Chair: Scott Misture, Alfred University involves optimizing compositional end members that enable the 10:00 AM TCe to approach zero. (EAM-BASIC-S5-014-2018) Electri-field induced rapid sintering (EAM-P038-2018) Investigation of the Structural Changes of and welding of ceramics (Invited) HfO2 Powders through Doping with Gd and Sr L. An*1 1 1 1 J. Brodie* ; B. S. Johnson ; J. L. Jones 1. University of Central Florida, USA 1. North Carolina State University, Materials Science and Engineering, USA It is recently reported that at the presence of electric field, the Due to the recent discovery of ferroelectricity in HfO2 thin films, ceramics can be densified in time as short as a few seconds and at HfO2 has become an ideal candidate for use in ferroelectric memory furnace temperature a few hundred degrees lower than conventional devices. It is known that HfO2 is monoclinic and non-ferroelec- sintering temperature. This phenomenon implicates that electric tric at room temperature. However, a polar orthorhombic phase field can trick rapid mass transport. While it was demonstrated is typically observed in ferroelectric thin films. Since high-quality for many different ceramic systems, the mechanism underlying refinements of crystal structures from X-ray diffraction (XRD) data the phenomenon has not been fully understood. In this talk, the of films is challenging, powders are more suitable for fundamental phenomenon is studied by monitoring the change in conductivity crystallographic studies. The use of HfO2 powders will enable us to of ceramics during sintering. A basic model is proposed to account gain a better understanding of the doped HfO2 materials and better the phenomenon. In addition, we will also present our results on inform thin film work. The purpose of this study was to determine electric-field induced rapid welding of ceramics-to-ceramics and the effects of doping and calcination temperature on HfO2 powders ceramics-to-metals. using XRD to determine the effect on the crystallographic structure 10:30 AM of HfO2. HfO2 was doped with 1, 5, and 9 at.% Gd and 1, 5, and 5 at.% Sr using conventional solid state synthesis. The powders were (EAM-BASIC-S5-015-2018) Characterization and Microscopy calcined at 1100, 1300, and 1500°C. A lab X-ray diffractometer of Yttrium-doped Barium Zirconate with Nickel Additions for was used to measure diffraction patterns. The Rietveld refinement Catalysis Applications method using GSAS-II was used to analyze the diffraction data to D. Jennings*1; M. Knight1; I. Reimanis1 obtain phase fractions, occupancies, and changes in lattice param- 1. Colorado School of Mines, Materials and Metallurgical Engineering, USA eters. Results yielded that a monoclinic and cubic mixed phase formed at every calcination temperature for both dopants, which is Steam methane reforming (SMR) is the most common industrial consistent with phase diagrams. technique for hydrogen production. Typically, hydrogen is produced by flowing steam and methane over fine nickel metal particles supported on an inert ceramic substrate. Recently it has been shown that an active ceramic support, such as yttrium-doped barium Thursday, January 18, 2018 zirconate (BZY), may aid in anti-coking and anti-fouling, both of which degrade catalytic performance. The present study examines Plenary Session II how BZY-Ni microstructures evolve under SMR environments. BZY Room: Orange D powders with low levels of Ni (less than 10 atomic %) are made via a chemical synthesis route. The powders are exposed to reducing Session Chair: Brady Gibbons, Oregon State University conditions, and electron microscopy is used to examine role of 8:40 AM surfaces and interfaces in the microstructure evolution. (EAM-PLEN- 002-2018) New Materials Paradigm In Oxide 10:45 AM Epitaxial Nanocomposite Thin Films and The Realisation of (EAM-BASIC-S5-016-2018) Electric Field Effects on Enhanced Functionalities Crystallization and Microstructure Evolution in BaTiO3 (Invited) J. MacManus-Driscoll*1 E. C. Dickey*1 1. University of Cambridge, Dept. of Materials Science, United Kingdom 1. North Carolina State University, Materials Science and Engineering, USA Since the discovery of high temperature superconductivity in In the rapidly growing area of electric-field processing of ceramics, perovskite oxides in 1986, the unearthing of a huge range of physical it has often been difficult to distinguish the effects of electric fields phenomena in transition metal oxides (TMOs) has been nothing from electric current on microstructure evolution. This work short of remarkable, e.g. new magnetics, ferroelectrics, multiferroics, attempts to isolate the effects of electric fields on the crystalliza- semiconductors, transparent conductors, calorics, plasmonics, cata- tion and subsequent microstructure development of BaTiO thin lysts, ionic conductors. However, for a variety of reasons ranging 3 films. Initially amorphous BaTiO films are annealed at tempera- from lack of perfection to complexity of processing, to the func- 3 tures between 400°C and 900°C with average DC electric fields tional effect being too weak, there are few applications of complex ranging from 0V/cm to 800 V/cm. Both closed-circuit and open- oxide films today. This talk will discuss new insight into overcoming circuit conditions are studied to determine the importance of these challenges by using epitaxial nanocomposite films. Examples current density on the microstructure development. A variety of of our recent work on unprecedented functional property enhance- electron microscopy and x-ray diffraction techniques are used to ments in ferroelectrics, ferromagnetics, magnetoelectrics and ionics investigate the crystallinity, texture and grain size of the annealed will be given.

*Denotes Presenter Electronic and Advanced Materials 2018 41 Abstracts films, and dielectric properties are compared. We find that even Joint Session: Basic Science Symp 1 and moderate field values have a measureable influence on the phase stability and microstructure, indicating that direct electric fields may Electronics Symp 4 be utilized as an additional processing parameter. 11:15 AM Defect Physics and Chemistry Room: Nautilus C (EAM-BASIC-S5-017-2018) Epitaxial and Atomically-Thin Metal Session Chairs: Ming Tang, Rice University; Jeffrey Rickman, Lehigh Films on Graphene: Unique Properties of a Mophologically Constrained System (Invited) University F. M. Alamgir*1 10:00 AM

1. Georgia Institute of Technology, School of Materials Science and (EAM-JOINT-014-2018) Mn doping in SrTiO3 : A combined DFT Technology, USA and experimental investigation (Invited)

1 1 1 1 We will present our results large-area, fully-wetted, atomically thin E. Cockayne* ; K. F. Garrity ; R. A. Maier ; I. Levin metal films can be grown epitaxially on graphene (GR). We will 1. NIST, USA focus particularly on Pt films that are one to several multilayers thick The substitution site, valence state, and charge compensation (Pt_ML) epitaxially grown on graphene (Pt_ML/GR). These Pt_ML/ mechanism of dopant transition metal ions control the electronic GR 2D systems have covalent bonds at the Pt_ML/GR interface and properties of doped perovskite materials. We use a combination of this intimacy between the layers serves to make the GR a ‘chemi- density functional theory total energy calculations, ab initio molec- cally transparent’ barrier that allows catalytic chemistry to take place ular dynamics, XAFS, and EPR spectra to study the geometry and above it, while protecting the Pt below it from loss. We will specif- electronic structure of defects and defect complexes involving Mn ically show that graphene does not restrict access of the reactants substitution in SrTiO . The defects studied theoretically via supercell for the canonical oxygen reduction reaction (ORR) but does block 3 calculations include Mn substitution on the A site, Mn substitu- Pt from dissolution or agglomeration. These architectures simul- tion on the Ti site (Mn ), Mn substitution on both sites, and Mn taneously achieve enhanced catalytic activity and unprecedented Ti Ti compensated by an oxygen vacancy (V ). The predicted geometries stability, retaining full activity for ORR beyond 1000 cycles. Using O of the defects is used as input to simulate XAFS and EPR spectra, x-ray photoemission/absorption spectroscopy (XPS/XAS), high which is then compared with experiment to identify the defects. resolution TEM, AFM, Raman, and electrochemical methods, we In particular, the calculations predict various possible charge show that Pt/GR hybrid architectures induce a compressive strain on and spin states in the Mn +V defect complex as a function of the Pt films, thereby increasing their ORR activity. Our room-tem- Ti O Mn -V distance, information that can be used to identify perature, fully-wetted synthesis approach, should allow for efficient Ti O these defect complexes and determine their charge/spin state charge, strain, phonon and photon transfer, between the films and experimentally. their support, impacting not just the performance of catalysts, but also those of electronic, thermoelectric and optical materials. 10:30 AM 11:45 AM (EAM-JOINT-015-2018) Formation of Un-common Valences and Defects in Perovskite Lattice via Revisiting Madelung Energy and (EAM-BASIC-S5-018-2018) Plane-like monocrystalline Site Potential (Invited) ABi2Nb2O9 (A=Ca, Sr, Ba) with preferential (00l) facets for 1 enhancement photocatalytic activity M. Yoshimura* Y. Zhang*1 1. Tokyo Institute of Technology, Materials and Structures Laboratory, Japan 1. Sichuan University, Materials Science and Engineering, China Many functional oxides would take Perovskite structures (ABO The inorganic materials with layered perovskite structure have been 3). The major reason should be understood by the fact that Perovskite studied widely in the field of photocatalysis. Aurivillius compounds lattices would have larger Madelung lattice energies than those have great potential applications in the field of photocatalysis of other lattices like NaCl, fluoite, corundum, spinel, garnet., due to their special layer structures and good capabilities of light etc. According to the most fundamental ionic model, the total response. In this work, the plane-like monocrystalline Aurivillius Madelung lattice energy (U) can be expressed by the equation: phase ABi Nb O (A = Ca, Sr, Ba) powders with preferential growth 2 2 2 9 U = Ne ∑ p.q.Φ/2k, where N: Avogadro Number, p: Occurrence of of (00l) facets were prepared successfully by molten salt method. j-ion in the unit cell, q: Valence of j-ion in the unit cell, Φ : Lattice Bi O , CaCO , SrCO , BaCO , and Nb O , were mixed according to 2 3 3 3 3 2 5 site potential, k: Molecular number in the unit cell, Since the the chemical ingredient ratio. NaC1-KC1 were added as the molten ionization potential [loss] can be compensated by high lattice site salt. XRD results shew that the molten salt method contributes to potential [gain], high valence ion can be stabilized in a lattice site obtaining ABi Nb O (A=Ca, Sr, Ba) crystal grains with better crys- 4+ 4+ 4+ 2 2 9 with high lattice-site potential. For example, Ce , Pr , and Tb tallinities and preferential growth of (00l) facets. A lot of crystal can be stabilized in a Fluorite lattice, and more stabilized in the B boundaries existed in the polycrystalline particles and the diffu- site of Perovskite ABO3 lattice. Un-common high-valence ions like sion of photon-generated carriers was affected severely by the grain 3+ 3+ 4+ Co , Ni , Fe in the B-sites of the Perovskite ABO lattices can boundaries. The oxidation and reduction catalytic sites existed 3 be explained similarly. Lattice site potentials have major effects on on the different facets of plane-like ABi Nb O (A = Ca, Sr, Ba). 2 2 9 Valence and Defect in various oxides. Point defects may form in The H evolution rates of the plane-like monocrystalline ABi Nb O 2 2 2 9 lattice sites having small lattice site potentials. In large potential sites (A = Ca, Sr, Ba) increased almost an order of magnitude and the O 2 may collapse the pint defects to form edge-sharing (shear) struc- evolution rates also increased obviously. ture(s). It has been clearly demonstrated under summarizing the data.

42 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

11:00 AM to the conditions for reliable and stable long-term performance. (EAM-JOINT-016-2018) Energetics of Intrinsic and Extrinsic This apparent contradiction can be addressed by using graded, Defects in Lead-based Hybrid Perovskites from First Principles hierarchical and/or anisotropic porous microstructures. A multi- Computations scale modelling framework for sintering analyses is utilized for the 1 2 2 2 description of the experimentally observed evolution of the pore A. Mannodi-Kanakkithodi* ; D. H. Cao ; N. Jeon ; A. Martinson ; 1 orientation in textured porous structures. The presentation provides M. K. Chan the theoretical framework for understanding the differences between 1. Argonne National Lab, Center for Nanoscale Materials, USA the small and large pore evolution based on the specifics of viscous 2. Argonne National Lab, Materials Science Division, USA and diffusional mass transport during sintering processes. A pore Lead halide hybrid perovskite semiconductors have emerged as size at which transition from intrinsic to extrinsic has been experi- attractive candidates for photovoltaic applications. Intrinsic point mentally obtained and a hypothesis for this behavior, based on the defects and external substituents play an important role in these competition between densification and creep deformation, will be materials in determining their solar cell efficiencies. Here, we discussed. considered MAPbBr Cl perovskites (where MA = methylam- y 3-y 12:00 PM monium and y ∈ {0-3}) as parent semiconductors and used first principles computations to study intrinsic defects, namely vacancy, (EAM-JOINT-019-2018) Study of Tritium Solubility and interstitial and anti-site, and extrinsic defects, i.e. defects created Diffusivity in Lithium Aluminate and Lithium Zirconate pellets by partial substitution of Pb by an external atom. Charge transition H. P. Paudel*1 energy levels for each defect showed that while low energy intrinsic 1. National Energy Technology Lab, Functional Material Designs, USA defects create shallow levels (i.e., close to valence or conduction band), some external substituents create deeper levels in the band Lithium aluminate (LiAlO2) is an insulating material currently gap, which could lead to enhanced solar cell efficiencies owing to being developed by researchers for different applications. It has sub-gap absorption. Indeed, the latter feature was exploited in the been used as a suitable substrate for GaN epitaxial growth, coating in Li electrodes, and as an additive in composite Li electrolytes. design of Co-substituted MAPBX3 perovskites (X = Br/Cl), where absorption and photoluminescence spectra revealed mid-gap energy Most importantly, the high temperature phase (gamma) of LiAlO2, states. Further, we determined the equilibrium growth conditions has been used as a tritium breeding blanket for deuterium-tritium necessary to create stable extrinsic defects that compensate for domi- (D-T) fusion reactor. It has an excellent irradiation behavior at high nant intrinsic defects. Substitution of Pb under these conditions with temperature, and is better swelling resistant than many other Li rich metals that create deep transition levels is a path towards developing materials. However, the transport mechanism of tritium through the new photovoltaic materials with increased efficiencies. ceramic pellets and the barrier is hampered by the lack of data such as the diffusivity and solubility of hydrogen isotope. Here we present 11:15 AM a first- principle density functional study of diffusivity and solu- (EAM-JOINT-017-2018) Multiferroism in Iron-based bility of tritium in gamma-LiAlO2 and provide an understanding on Oxyfluoride Perovskites intestinal and substitutional tritium defects in the considered mate- 1 2 1 2 rial. We consider several possible diffusion pathways for Tritium, S. T. Hartman* ; S. B. Cho ; A. S. Thind ; R. Mishra Lithium-Tritium, and Oxygen-Tritium diffusion mechanisms. We 1. Washington University in St. Louis, Institute of Materials Science and present our results for at different level of tritium concentration, and Engineering, USA provide activation energy profile. We also present similar study in 2. Washington University in St. Louis, Mechanical Engineering and the lithium zirconates (Li2ZrO3). Materials Science, USA 12:15 PM Hybrid improper ferroelectricity is generated by the combination of cation ordering at the A-site and octahedral tilting, and unlike (EAM-JOINT-020-2018) Exploring the rich defect chemistry conventional ferroelectricity, it does not conflict with magnetism. of amorphous carbon using a combination of experiments and Therefore, it provides a route to achieve multiferroic materials. theory In this work, we use first-principles calculations to induce ferro- T. W. Surta*1; Z. Li1; D. Fast1; X. Ji1; P. A. Greaney2; M. Dolgos1 electricity in perovskites with iron in +3 oxidation state to take 1. Oregon State University, Chemistry, USA advantage of its high magnetic-ordering temperature. To maintain 2. University of California, Riverside, USA charge neutrality in AA’Fe2O6 perovskites, previous attempts to induce ferroelectricity in Fe +3 perovskites have been restricted to In this study we correlate experimental electrochemical and diffrac- using A and A’ with +3 oxidation state, which limits the polarization. tion data with computational molecular dynamics (MD) and density We use anion engineering to overcome this restriction and demon- functional theory (DFT) models to develop a greater understanding 2 of the role defects play in Na-ion binding within amorphous carbon strate polarization as high as 17.5 μC/cm in AA’Fe2O5F oxyfluoride perovskites with a combination of A and A’ cations with +2 and structures. A simple sucrose derived hard carbon was synthesized, its +3 oxidation state, respectively. We also show that the presence of electrochemical and physical properties characterized, and neutron pair distribution function (PDF) data was collected. Large box strong superexchange interactions in the AA’Fe2O5F oxyfluoride perovskites, leading to a new family of potential room-temperature (~10,000 atoms) MD models were created using a simulated quench multiferroics. Design-rules to maximize the polarization as a func- procedure. These models were then subjected to the reverse Monte tion of the combination of A and A’ cations will also be discussed. Carlo (RMC) process to carefully fit the MD models to experimental PDF data. The binding potentials for a variety of the differing struc- 11:30 AM tural sites found within the models were then calculated using DFT, (EAM-JOINT-018-2018) Multi-Scale Modeling of Sintering of allowing for the recreation of the galvanostatic charge discharge Ceramic Materials with Tailored Structure (Invited) data. These recreations were then compared to the experimental 1 electrochemical data, providing further validation to our models E. A. Olevsky* and allowing us to determine the structure-property relationships in 1. San Diego State University, USA these amorphous materials. The results of this study reveal that the High performance electrochemical systems (e.g. electrodes for role of defects is more important than previously understood and solid oxide fuel cells, gas separation membranes and batteries) informs the community on how to rationally design of new, high have microstructural requirements that include high surface area performance amorphous carbon anodes. and porosity. These requirements are seemingly contradictory *Denotes Presenter Electronic and Advanced Materials 2018 43 Abstracts

ELECTRONICS DIV S1: Complex Oxide and 11:00 AM (EAM-ELEC-S1-003-2018) Functional electronic responses from Chalcogenide Semiconductors: Research and chalcogenide materials: New opportunities (Invited) Applications A. M. Rappe*1 1. University of Pennsylvania, Chemistry, USA Emerging Chalcogenide Materials for Electronic, Chalcogenide materials are experiencing a Renaissance, because Photonic and Energy Applications they combine many of the favorable properties of oxide ceramics Room: Citrus A with new structural and electronic features. In this lecture, I will Session Chair: Jayakanth Ravichandran, Columbia University draw analogies between the chalcogenides and oxides on the basis of three-dimensional materials modeling. I will then discuss extensions 10:00 AM to layered bulk materials as well as two-dimensional sheets. First- (EAM-ELEC-S1-001-2018) Chalcogenide Perovskites for principles calculations offer a unique window into the structural, Photovoltaics (Invited) electronic, and optical properties of materials. Insights from elec- S. Zhang*1 tronic structure analysis of oxides, oxysulfides, sulfides, selenides, 1. Rensselaer Polytechnic Institute, Physics, USA and tellurides will be offered. Predictions about electric polarization and bulk photovoltaic currents will be provided. The opportunities Halide perovskites have emerged as a new star in photovoltaics, for tailoring electronic properties through chemical composition but their poor stability and the toxicity of Pb have raised serious modification and dimensionality crossover will be highlighted. concerns. Chalcogenide perovskites ABX3 are, on the other hand, friendlier to environment and more stable, and hence could be a 11:30 AM good alternative to the halides. First-principles calculation predicted (EAM-ELEC-S1-004-2018) Complex Sulfide Materials for [1] a direct band gap of 1.35 eV, which is ideal for solar cells, for Electrochemical Energy Storage Applications (Invited) CaZrSe3. Compared to other solar-cell materials, the chalcogenides R. Seshadri*1 also have a superior optical absorption. We have experimentally 1. University of California Santa Barbara, Materials, USA synthesized several chalcongenide perovskites and our optical measurements [2] on these samples validate our theory. In partic- I will discuss our recent results on the use of transition-metal sulfides ular, the combined optical absorption and PL measurements suggest and related materials as electrodes as lithium battery electrodes. that BaZrS3 has a 1.7-eV direct gap, which can be continuously tuned Sulfur cathodes in conversion reaction batteries offer high gravi- to 2.9 eV by forming oxychalcogenides. Mixing organic-inorganic metric capacity but suffer from parasitic polysulfide shuttle, which hybrid perovskites by a split-anion approach offers another alter- I will briefly describe. Transition metal chalcogenide compounds native to the halide perovskites. We show [3] that such a splitting may help to mitigate such shuttle, providing interesting situations opens the door to an unusual combination between indirect band where, in contrast to many batter-electrode materials, the redox on gap for long carrier lifetime and high optical absorption for efficient the electrode in is anion-centered. I will discuss the use of iron and solar harvesting. [1] Y. Y. Sun, et al., Nano Lett. 15, 581 (2015). [2] cobalt pyrites as electrodes and discuss how in-situ and ex-situ char- S. Pereraa, et al., Nano Energy 22, 129 (2016). [3] Y.-Y. Sun, et al., acterization methods help unravel the mechanisms associated with Nanoscale 8, 6284 (2016). cycling. Other sulfide materials, including chalcogels will also be discussed. 10:30 AM (EAM-ELEC-S1-002-2018) Kesterite-Inspired Chalcogenide Semiconductors for Thin-Film Photovoltaics (Invited) ELECTRONICS DIV S3: Multiscale D. Mitzi*1 Structure-property Relationships and 1. Duke Univ., USA Advanced Characterization of Functional This talk will follow the emergence of several promising thin-film Ceramics photovoltaic technologies based on earth-abundant Cu2ZnSn(S,Se)4 (CZTS), Cu2BaSn(S,Se)4 (CBTS) and related I2–II–IV–VI4 structures comprising interconnected metal (subset of I, II, IV) chalcogenide Imaging and Analytical Techniques I (VI) tetrahedra. Simple solution- and vacuum-based film deposi- Room: Magnolia A/B tion approaches enable fabrication of well-formed absorber layers, Session Chairs: David McComb, The Ohio State University; with resulting device sunlight-to-electricity power conversion effi- Arno Merkle, XRE ciencies currently exceeding 12% for the kesterite-structured CZTS 10:00 AM and 5% for CBTS. For the CZTS system, the close chemical similarity between, for example, Cu and Zn promotes anti-site disorder (EAM-ELEC-S3-001-2018) Oxide scale structures and within the films, contributing to reduced device open circuit mechanisms of oxidation on Ni and Ti alloys (Invited) voltage. In CBTS, the much larger Ba ion occupies a site with 8-fold T. Barth1; K. Chou1; P. Chu1; E. Marquis*1 coordination, reducing the probability of anti-site disorder with 1. University of Michigan, USA Cu/Sn (which still maintain a tetrahedrally-coordinated network). A similar arrangement has recently been shown to apply for the Lifetimes of structural alloys used in high temperature applications are often limited by their vulnerability to oxidation. To address broader I2–II–IV–VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se) family. Although at an early stage of development, the concept this issue, different alloying and/or coating strategies are available of employing atomic size and coordination discrepancy for limiting depending on alloy system and application. Alloy chemistries may anti-site disorder (as in CBTS) may offer a pathway for overcoming be tailored so a slow-growing, passive oxide scale forms on the performance issues encountered within complex kesterite-related alloy surface and protects it from further attack by oxidation. This multinary chalcogenide semiconductors for photovoltaic (as well as is the case of Cr and Al additions forming protective chroma and photoelectrochemical) application. alumina scales on Ni and Fe alloys. For Ti alloys that are particularly susceptible to oxidation, intermetallic coatings are being explored as a mean to provide oxidation protection. Additional minor alloying additions may also be used. It is well-established that the addition of

44 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts small amounts of specific dopants in Ni alloys can result in a signifi- of a larger sample. These advances have implications for future char- cant improvement in the scale lifetime due to reduced oxide growth acterization of functional ceramics and beyond, and will be explored kinetics and enhanced scale adherence. Though significant phenom- by means of several examples. enological knowledge exists regarding alloying, doping, and coating strategies, a mechanistic understanding of the role of alloying on 11:30 AM oxide scale formation and evolution is often lacking. Therefore high (EAM-ELEC-S3-004-2018) Development of Multiscale resolution characterization techniques, including transmission elec- Correlative 3D Imaging for Ceramics tron microscopy and atom probe tomography, provide a unique D. W. McComb*1; I. Boona1 opportunity to uncover new insights into the structure and evolu- 1. The Ohio State University, USA tion of oxide scales, and ultimately quantify mechanisms of alloy oxidation. Many materials challenges require an understanding on multiple length scales and often visualization in three dimensions (3D) is 10:30 AM essential. For example, composites found in lithium ion batteries, (EAM-ELEC-S3-002-2018) Characterization of Advanced catalytic systems and even mineralized tissue are comprised of Materials using X-ray Tomography and X-ray Fluorescence organic and inorganic phases with many channels, pores, and (Invited) features that span length scales from centimeters to nanometers. B. M. Patterson*1; K. Henderson1; N. Cordes1; J. Mertens1; J. Williams2; Fully characterizing these complex structures requires the use of N. Chawla2; X. Xiao3 correlative microscopy applied to a sufficiently broad range of techniques that can span the full range of length scales involved. In this 1. Los Alamos National Lab, Materials Science and Technology, USA contribution we will discuss development of a multiscale correla- 2. Arizona State University, 4D Materials Science, USA tive workflow that combines X-ray microtomography (XMT) with 3. Argonne National Lab, X-ray Sciences Division, USA FIB-SEM and scanning transmission electron microscopy (STEM). The use of X-ray techniques to characterize advanced materials, The workflow process developed is being used to understand the their starting morphology, elemental composition & distribution, 3-D structure of human dentin and is also being employed to study and in situ morphological changes is critical to connecting the struc- the microstructural evolution of complex cathodes in lithium-ion ture-property relationships. Probing that relationship is crucial to batteries as a function of electrochemical cycling. In this case, the understanding how the formulation affects the ultimate character- correlative datasets obtained provide a platform for the development istics of the material. X-ray tomography allows materials scientists of a predictive model for battery design. The techniques developed to non-destructively probe the structure and composition of mate- here may also be used to perform multiscale correlative imaging rials, while also examining the dynamic deformation. X-ray CT, an studies in other materials systems ceramic systems such as sensors indispensable tool for materials development and characterization, and composites. acquires 3D images, non-destructively, providing an image of its internal 3D structure on features as small as 150 nm to multi-mm in 11:45 AM scale or on time frames as short as 0.25 seconds per 3D image. This (EAM-ELEC-S3-005-2018) Ferroelectric Domain Continuity over provides a better understanding of its manufactured morphology, Grain Boundaries after-experiment morphology, and even the morphological changes S. Mantri*1; J. Oddershede3; D. Damjanovic2; J. Daniels1 during the experiment. This technique is critical to understanding 1. University of New South Wales, Materials Science and Engineering, microstructure and fracture in 3D printed composites. Additionally, Australia the use of 2D and 3D confocal micro X-ray fluorescence allows 2. EPFL, Switzerland scientists to spectrally identify and spatially map the elemental 3. Xnovo Technology, Denmark composition of materials. The 3D mapping of subsurface particles and layers, correlated with X-ray CT, provides a complete picture of Grain boundaries limit the macroscopic ferroelectric properties the morphology and composition of electrical circuit components. of bulk polycrystalline ferroelectrics by restricting the mobility of domain walls. Domain wall continuity across grain boundaries has 11:00 AM been observed since the 1950’s and is speculated to change the grain (EAM-ELEC-S3-003-2018) Leveraging Navigation and Sampling boundary-domain wall interactions. The collective ferroelectric Strategies for Multiscale Imaging and Characterization of response of neighboring grains observed in thin films might also be Functional Materials (Invited) due to correlated domain structures. The full 5-dimensional nature W. Harris*1; L. Lavery1; H. Bale1; T. Volkenandt1; S. Freitag1 of the grain boundary must be accounted for in order to understand domain wall interactions. In this work, we have utilized the 1. Carl Zeiss Microscopy, USA previously developed mathematical requirements for domain wall In the materials characterization lab, a variety of instruments have plane matching along with simultaneous calculation of resultant emerged to address particular length scales or characteristics of ferroelectric polarization charge at grain boundaries for calculation materials. Simultaneously, most material systems under investiga- of the probability of domain plane continuity for specific neigh- tion have become increasingly multiscale, leveraging and exploiting boring grain combination [1]. We have extended this analysis to complex relationships between nano/microscale structure and cover all possible grain neighbor in a tetragonal ferroelectric. The system-level properties and performance. As a result, the researcher presentation will furthermore be extended to encompass other ferro- is faced with the challenge of extracting a broad spectrum of infor- electric symmetries, including, orthorhombic and rhombohedral. By mation, often from targeted regions of interest, by utilizing multiple utilizing 3D microstructural mapping methods like sectioned EBSD characterization tools. In this paper, the multiscale and multimodal and 3D-XRD and calculating the 5-dimensional grain boundary characterization challenge in microscopy will be presented alongside character, we can apply this knowledge to optimize processing tech- some of the emerging techniques to address these needs in a coor- niques to result in desired interactions between grain boundaries dinated and efficient manner. Integrated correlative methods, in 2D and domain walls. as well as 3D, are opening the door for intelligent, targeted characterization of specific ROIs while moving through the length scales, empowering the microscopist to: determine the correct locations for the next stage of investigation; easily co-locate data from different modalities to improve understanding; and critically maintain the contextual significance of small isolated locations within the extent *Denotes Presenter Electronic and Advanced Materials 2018 45 Abstracts

ELECTRONICS DIV S7: Mesoscale 10:45 AM (EAM-ELEC-S7-003-2018) Real nanoparticles have curves: Phenomena in Ceramic Materials Exploring polar phase transformations in Superellipsoidal nanoparticles Mesoscale Phenomena in Ceramic Materials H. Whitelock*1; K. Pitike2; J. Mangeri1; T. Patel2; P. Dyer2; P. Alpay2; Room: Cypress A/B S. Nakhmanson2 Session Chairs: Edward Gorzkowski, Naval Research Lab; 1. University of Connecticut, Physics, USA Serge Nakhmanson, University of Connecticut 2. University of Connecticut, Materials Science & Engineering, USA

10:00 AM Recent advances in ferroelectric nanoparticle synthesis allow for (EAM-ELEC-S7-001-2018) Mesoscopic Modeling of precise control of shape, size and morphology. Motivated by these Electrocaloric, Elastocaloric and Flexocaloric Properties of developments, we have conducted a thorough theoretical/compu- Ferroelectrics (Invited) tational analysis of polar phase transitions in these nanoparticles P. Alpay*1; T. Patel1; H. Khassaf1 as a function of shape and size. In this investigation, we utilized a time-dependent Ginzburg-Landau approach combined with 1. University of Connecticut, Materials Science and Engineering, USA coupled-physics finite-element-method based simulations to study There is a need for the development of comprehensive, multi-scale members of the superellipsoidal shape series, including octahe- theoretical tools in the search for better materials. This is essentially drons, spheres and cubes, as well as intermediate shapes occuring at the core of the recent “materials genomics/informatics” initia- between octahedron and sphere, and sphere and cube. Perovskite tives that seek to accelerate materials discovery through the use of PbTiO3 was used as the generic ferroelectric material comprising the computations across length and time scales, and supported by exper- particles, which are embedded in a linear elastic-dielectric matrix imental work. Such methods will result in customizing, or entirely of SrTiO3. We find that in non-spherical particles the topology of replacing, existing engineering metallic alloys, polymers, and the polarization texture within the particle is highly sensitive to its ceramics that were developed based on trial-and-error approaches shape, symmetry and size. These computational studies can serve as in the past century. In this talk, we will apply these principles to guide for focused nanoparticle synthesis or investigations of possible understand pyroelectric, electrocaloric, elastocaloric, and flexoca- design rules for implementing novel functionality in devices. loric properties of ferroelectric materials. Pyroelectrics can convert heat into electricity by cycling around thermally- and electrically- 11:00 AM induced polarization changes, in which the energy density scales (EAM-ELEC-S7-004-2018) Predicting ferroelectric phase- with the product of the polarization change and applied field. The transition temperatures in perovskite oxides: Influence of challenges in realizing caloric energy conversion system are multi- exchange-correlation functional choice scale and multi-faceted: requiring a combination of first principles K. Pitike*1; S. F. Yuk2; Y. Li3; M. Eisenbach3; S. Nakhmanson1; V. R. Cooper2 computations, phenomenological theory, classical thermodynamics, 1. University of Connecticut, Materials Science and Engineering, USA materials synthesis, and eventually systems design. We will discuss 2. Oak Ridge National Laboratory, Materials Science and Technology our successes and challenges by comparing materials properties Division, USA of modeled and measured values for bulk and epitaxial thin film 3. Oak Ridge National Laboratory, National Center for Computational ferroelectrics. Sciences, USA

10:30 AM ABO3 perovskite-oxide ferroelectrics are well known for their useful (EAM-ELEC-S7-002-2018) New developments in Ferret, an open- functional properties. These materials, as well as their solid solu- source code for simulating complex behavior of electroactive tions, exhibit rich phase diagrams that can be exploited, e.g., to materials at mesoscale obtain large piezoelectric and dielectric responses. Because of the J. Mangeri1; L. Kuna1; K. Pitike2; P. Alpay2; O. Heinonen3; S. Nakhmanson*2 complex behavior displayed by these materials, availability of mesoscale-level parameterizations capable of accurately reproducing 1. Univeristy of Connecticut, Physics, USA their properties at finite temperature is quite limited. With a general 2. University of Connecticut, Materials Science and Engineering, USA goal to determine all of the necessary parameters directly from first 3. Argonne National Laboratory, USA principles, e.g., from the density-functional theory (DFT) calcula- Ferret is an open-source highly scalable real-space finite-ele- tions, here we investigate the influence of the exchange correlation ment-method (FEM) based code for simulating transitional (XC) functional choice on the prediction of ferroelectric transition behavior of materials systems with coupled physical properties temperature in PbTiO3. LDA, PBE, PBEsol and vdW-DF-C09 XC at mesoscale. This code is built on MOOSE, Multiphysics Object functionals are evaluated utilizing constant-temperature molecular Oriented Simulation Environment, that is being developed by Idaho dynamics simulations. We find that LDA, PBEsol and vdW-C09 National Laboratory. In this presentation we provide an overview functionals provide good estimates of the transition temperature, as of computational approach utilized by the code, and highlight its compared with its experimental value, while PBE functional overes- new simulational capabilities introduced over the past year, with a timates the transition temperature by a significant amount. focus on electro-optic, elasto-optic (photoelastic) and polar-optic 11:15 AM couplings. We then showcase a number of computational projects conducted utilizing the code that include (a) evaluations of size-, (EAM-ELEC-S7-005-2018) Mesoscale modeling of electro- and shape- and geometry-dependent elastic and optical properties of elasto-optic effects in polycrystalline ceramics monolythic and core/shell semiconducting nanowires; (b) studies L. Kuna*1; J. Mangeri1; E. Gorzkowski2; J. Wollmershauser2; S. Nakhmanson3 of piezoelectric response in perovskite-ferroelectric nanoislands, (c) 1. University of Connecticut, Physics, USA investigation of topological phases and field-induced response in 2. Office of Naval Research, USA ferroelectric nanoinclusions of different shapes and sizes embedded 3. University of Connecticut, Institute of Materials Science, USA in a dielectic matrix, and (d) calculations of birefringence and refractive index tuning by applied electric and elastic fields in poly- Non-centrosymmetric ceramic crystals are particularly interesting crystalline piezoelectric and ferroelectric materials. for tunable optical applications because they exhibit birefringence and their optical properties can be modulated by external electric and mechanical fields due to electro- and elasto-optic effects. Furthermore, light transmittance through polycrystalline 46 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts incarnations of these materials can be affected by a number of ELECTRONICS DIV S8: Multifunctional different factors, including scattering off of pores and other defects, as well as by large changes of the refraction index across grain Nanocomposites boundaries. In this study, we utilize a mesoscale finite-element based modeling approach to investigate the properties of two archetypical Coupling between Ferroelectricity and non-centrosymmetric optical materials, such as zinc oxide (ZnO) and potassium dihydrogen phospate (KDP). A simple bicrystal Ferromagnetism interface setup is used to determine the transparency (or opacity) of Room: Orange D polycrystalline ZnO and KDP samples, and elucidate the effects of Session Chair: Daisuke Kan, Institute for Chemical Research changing crystallographic orientations across the interface, and the 10:00 AM influence of applied electric and elastic fields. (EAM-ELEC-S8-009-2018) Room temperature strain and charge- 11:30 AM mediated magnetoelectric effects in multiferroic complex oxide (EAM-ELEC-S7-006-2018) Effect of Ga-V co-doping in dielectric heterostructures (Invited) 1 1 properties of TiO2 R. V. Chopdekar* ; Y. Takamura N. Khatun*1; S. Sen1 1. University of California, Davis, Materials Science and Engineering, USA

1. Indian Institute of Technology Indore, Physics, India Research towards room-temperature magnetoelectric effects in artificial multiferroic systems aims to circumvent limitations of Ga-V co-doped TiO2 samples are prepared by the modified sol-gel process. The phase formation of the samples is confirmed by X-ray single-phase multiferroics. In particular, epitaxial manganites offer diffraction spectroscopy. The content of Ga and V in the samples is the ability to tune functional properties through lattice, charge, confirmed by EDX measurement. SEM images of the fracture surface spin and orbital degrees of freedom. Our work on (011)-oriented of the pellet show that all samples are well dense. Dielectric prop- Pb(Mg,Nb,Ti)O3 (PMN-PT)/(La,Sr)MnO3 heterostructures showed erties of these samples are measured by impedance spectroscopy significant magnetization changes upon substrate poling, due to in the frequency range of 1Hz to 1 MHz. Pentavalent Vanadium strain-driven changes in eg electron itinerancy and magnetoelastic anisotropy energy. Rotation of the PMN-PT ferroelectric axis doping in TiO2 increases the dielectric constant while dielectric loss also increases. In case of trivalent gallium doping dielectric constant induces an anisotropic, non-volatile strain tuning in thick (La,Sr) decreases and with that dielectric loss also decreases. Here combine MnO3 films corresponding to a 5% change in room temperature resistivity. In thin films, electrostatic doping from the substrate effect of trivalent and pentavalent doping (Ga-V) in TiO2 increase the dielectric constant and decrease the dielectric loss. polarity dominates, resulting in a 6% change in resistivity. Carrier photoinjection from a laser diode effectively screens ferroelectric 11:45 AM interface charge and modulates the electrostatic doping effect by (EAM-ELEC-S7-007-2018) Electric Properties of Thermally 30% in thin films, whereas there is little change in strain-modu-

Grown TiO2 Layer on Ti Metal for Perovskite Solar Cells lated resistivity of thick films. Thus, artificial multiferroic systems 1 1 show large room temperature resistive and magnetic changes S. Lee* ; J. Lee through simultaneous strain and charge mediated effects, encour- 1. University of Pittsburgh, Mechanical Engineering and Materials Science, aging investigation of such materials for multifunctional devices USA tunable through magnetic and electric fields as well as visible-light In perovskite solar cells (PSC), the halide layer is coated on meso- illumination. porous or planar TiO that plays a role of an electron transport layer 2 10:30 AM (ETL). Commonly, TiO2 layer is deposited on F-doped SnO2 and thermally annealed above 400 oC or higher. However, this process (EAM-ELEC-S8-010-2018) New Vertical Aligned Nanocomposite cannot be applied to the polymer substrates that are used for flex- Films with Strong Room Temperature Converse Magnetoelectric ible solar cells. Metal plates with thermally oxidized surface can be Effect (Invited) an attractive alternative, because of their high temperature process R. Wu*1; S. Cho1; A. Kursumovic1; J. MacManus-Driscoll1 capability and excellent mechanical property. In this presentation, 1. University of Cambridge, United Kingdom we report the electric properties of a very thin (<100 nm) TiO2 layer on oxidized Ti metal plate and their effect the performance of Vertically aligned nanocomposites (VANs) with the 3-1 structure, highly bendable PSCs. The concentration of oxygen vacancies in the containing ferroelectric and ferro/ferrimagnetic materials, have the possibility to achieve magnetoelectric coupling for ultra-high oxidized TiO2 layer is found to control the electric function of ETL density magnetic recording with low-power electric-writing via of PSCs. A decrease in the oxygen vacancy concentration of TiO2 layer is key to improving the electron collection efficiency. Power voltage driven magnetization switching. So far, the BaTiO3-CoFe2O4 conversion efficiency (PCE) reaches 14.9 % with open circuit voltage (BTO-CFO) and BiFeO3- CoFe2O4 (BFO-CFO) VANs have been intensively studied. However, the relatively low Curie temperature of (Voc) of 1.09, and fill factor (ff) of 0.74. High ff and Voc are attributed to high crystalline quality and low oxygen vacancy concentra- BTO (Tc of 393 K) and large leakage in the BFO limits device applications. Therefore, new materials and precise nanoengineering of tion of TiO2 layer. Moreover, the Ti metal based PSCs exhibit an outstanding fatigue resistance. these new materials is required. In this work, we have explored alternative high Tc ferroelectrics and CFO in a new VAN system. The leakage problem is overcome by exploiting several new features in the system. Both excellent ferroelectric properties and ferrimagnetic properties are achieved. Strong converse magnetoelectric coupling is achieved in this system, enabling the control of magnetism with in-situ electric field at room temperature.

*Denotes Presenter Electronic and Advanced Materials 2018 47 Abstracts

11:00 AM using polarized neutron reflectometry (PNR). The magnetizations (EAM-ELEC-S8-011-2018) Tuning Spin Relaxations in Ultrathin of LSMO at both surface and interface are deteriorated; however,

Epitaxial SrIrO3 Thin Films via Ferroelectric Gating such deterioration can be much improved by interfacing with a 1 2 1 1 1 2 1 ferroelectric. Assisted by ionic liquids (ILs), the interfacial magneti- L. Zhang* ; M. Han ; X. Zhang ; X. Jiang ; X. Xu ; Y. Zhu ; X. Hong zation of LSMO can be reversibly controlled by electrically switching 1. University of Nebraska - Lincoln, Physics and Astronomy, USA the ferroelectric polarization. The compelling results demonstrate 2. Brookhaven National Laboratory, Condensed Matter Physics and the strong modulation of magnetization by charge density at the Materials Science, USA interface. The second part of my talk, I identify the large interfacial

As the end member of the Ruddlesden-Popper series, SrIrO3 (SIO) magnetization in BiFeO3 (BFO) layers only exists in close proximity remains paramagnetic, semimetallic and with nontrivial topolog- (~ 3 - 4 unit cells) to the LSMO. The enhanced magnetization in ical properties. Its strongly correlated nature and large spin orbital BFO is only observed in the [100]-orientation, however, is absent coupling (SOC) make SIO a promising material candidate for in the [111]-orientations. Moreover, the induced magnetic moment spintronic applications. As a feature of strong SOC, weak anti-local- in BFO is proportional to the magnetization of the adjacent ferro- ization, manifested as negative quantum interference correction to magnet. We attribute the induced large net magnetization in BFO the conductance, has been observed in the magnetoresistance (MR) is a result of orbital reconstruction between Fe and Mn across the at low temperatures. Using the Maekawa-Fukuyama model, we have interface, which establishes an upper temperature limit for magnetic extracted inelastic scattering and spin precession length, which show ordering temperature of BFO. distinct temperature dependences. Moreover, the linear mobility dependence of spin precession time points to Elliott-Yafet mecha- ELECTRONICS DIV S9: Substitution and nism as the dominant spin relaxation mechanism. By fabricating the PbZr0.2Ti0.8O3 (PZT)/SIO (∼2 nm) heterostructures, we have Sustainability in Functional Materials and demonstrated nonvolatile resistance change in SIO via switching Devices the polarization of PZT. We extracted the carrier density and mobility based on the Hall measurements combined with the MR, which reveals tuning of the nearly compensated electron- and hole- Substitition and Sustainability in Functional densities. The onset temperature of the resistance upturn is also Materials II modulated by ferroelectric field effect, with a 10 K shift observed. Room: Citrus B The modulation of MR indicates the change of SOC strength in SIO. Session Chair: Ian Reaney, University of Sheffield Our results demonstrate a feasible way to manipulating the SOC at the interface of all oxides heterostructures. 10:00 AM (EAM-ELEC-S9-010-2018) High Temperature Dielectric and 11:15 AM Pb-free Piezoelectric Ceramics based on Relaxor Ferroelectrics: (EAM-ELEC-S8-017-2018) Emergent and Tunable Toroidal Properties and Challenges in Determining Mechanisms (Invited) Order and Phase Coexistence in Ferroic Superlattices (Invited) 3 1 1 1 1 2 A. Zeb ; Z. Aslam ; A. Brown ; R. Brydson ; J. Forrester ; D. A. Hall ; S. ullah 1 L. W. Martin* Jan3; T. Roncal-Herrero1; S. J. Milne*1 1. University of California, Berkeley, Materials Science and Engineering, USA 1. University of Leeds, Materials, United Kingdom

In superconductivity, colossal magnetoresistance, and multiferroism 2. University of Manchester, School of Materials, United Kingdom 3. Islamia College, Pakistan emergent phenomena arise from the interplay of various degrees of freedom and competing phases that drive nanoscale complexity Ceramics with stable and high relative permittivity, combined with (i.e., chemical, ionic, electronic, etc. variations) that can be readily low dielectric loss over wide temperature ranges, for example from controlled using external stimuli to produce colossal changes in -55 °C to 300 °C, are required as capacitor materials for energy- physical responses. We will explore similar effects in superlattices of related applications. Developments in the performance of materials (PbTiO3)n/(SrTiO3)n, wherein Landau, electrical, elastic, and gradient will be summarised and their relevance to the demands of a working energies are placed into competition to drive polarization vortex high temperature capacitor discussed. Results of preliminary inves- formation. We will explore a number of aspects: 1) The observa- tigations of nanostructure using scanning transmission electron tion of phase coexistence mediated by a first-order phase transition microscopy will be presented. between an emergent, low temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a1/a2 phase. 2) 10:30 AM The room-temperature coexistence of vortex and ferroelectric (EAM-ELEC-S9-011-2018) High strain (0.4%) phases in a mesoscale, fiber-textured hierarchical superstructure. 3) Bi(Mg2/3Nb1/3)O3-BaTiO3-BiFeO3 lead-free piezoelectrics The identification of a multi-order-parameter state and belongs to a S. Murakami*1; A. Mostaed1; D. Wang1; A. Khesro1; A. Feteira2; class of gyrotropic electrotoroidal compounds. 4) That application D. C. Sinclair1; I. M. Reaney1 of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with 1. The University of Sheffield, Materials Science and Engineering, order of magnitude changes in piezoelectric and nonlinear optical United Kingdom responses. This work suggest new cross-coupled functionalities and 2. Sheffield Hallam University, Materials Engineering and Research Institute, United Kingdom we will explore the potential for exotic optical and dielectric response.

BaTiO3-BiFeO3 based ceramics are promising lead-free piezoelectric 11:45 AM candidates. To investigate the effect of the self-compensated dopant

(EAM-ELEC-S8-013-2018) Revealing the hidden magnetic (Mg2/3Nb1/3) with a view to optimising piezoelectric properties, interfaces by polarized neutron reflectometry (Invited) research was carried out on the structure/microstructure property 1 E. Guo* relations for 0.05Bi(Mg2/3Nb1/3)O3-(0.95-x)BaTiO3-(x)BiFeO3 (BBFT, 1. Oak Ridge National Lab, USA x = 0.55, 0.60, 0.63, 0.65, 0.70, 0.75) ceramics. X-ray diffraction suggested a structural transition from pseudocubic to rhombohedral In this talk, firstly, I will show the evolution of the magnetic for 0.63

48 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts an increase in x. The largest strain was 0.41% for x = 0.63 at 10kV/mm sodium niobate (KNN) is a promising and often studied candidate in unpoled samples but the largest effective piezoelectric coefficient for replacing PZT. KNN has classically been made through solid- * (d33 ) was 544 pm/V for x = 0.63 at 5 kV/mm after poling for 20 mins state methods and thin films are often synthesized using a sol-gel * under 5kV/mm at 100°C. We propose that d33 is optimised at the approach, which presents significant complications due to air and point of crossover from relaxor to ferroelectric which facilitates a moisture sensitivity. This research presents a simple synthetic macroscopic field induced transition to a ferroelectric state. method using a one-pot precursor that leverages aqueous polyoxo- metalate chemistry. The Nb Lindqvist ion was crystallized as a salt 10:45 AM with the composition X8Nb6O19 (X=Na, K). The salt re-dissolves (EAM-ELEC-S9-012-2018) High Temperature PbO-free easily in water and deposits homogenously using spin-coating. Piezoelectrics The films readily crystallize at temperatures of ~700°C and grow I. M. Reaney*1 epitaxially on STO to the desired KNN composition. Film quality 1. University of Sheffield, Materials Science and Engineering, was evaluated through electron microscopy, X-ray diffraction, and United Kingdom atomic force microscopy. Electrical/ferroelectric properties were measured to evaluate the film performance. There are numerous PbO-freeceramics whose properties are optimised at <100 oC. Although still not as good as lead-based materials, 11:30 AM an argument can be made that several PbO-free compositions could (EAM-ELEC-S9-015-2018) Electronic and Ionic Conduction in satisfy some existing room temperature piezoelectric applications. (Bi0.5Na0.5)TiO3-(Bi0.5K0.5)TiO3–based Thin Films (Invited) However, there is a a paucity of PbO free materials that operate at J. Walenza-Slabe1; A. Fox1; K. Grove1; M. Bahmer1; B. Gibbons*1 >150 oC since the two dominant systems based on sodium bismuth 1. Oregon State University, USA titanate and potassium sodium niobate either depole or their piezoelectric activity drops away alarmingly on heating to >150 oC. This Pb-free piezoelectrics continue to be an area of active investiga- presentation reviews the state of the art of PbO-free piezozelectrics tion, however the optimization of thin film embodiments of these and highlights two systems based on potassium bismuth titanate and compositions is not comparable in scope or depth to that for mate- o BaTiO3 - BiFeO3 which show promise for applications at >150 C. In rials systems such as BaTiO3 and Pb(Zr,Ti)O3. Here we report addition, a generic crysallochemical mechanism is proposed for why on Bi(Na,K)TiO3-based thin films fabricated by chemical solu- such compositions exhibit large effective strains suitable for high tion deposition on Pt/Si substrates. Ternary end members such as temperature actuator applications. Bi(Mg,Ti)O3 and dopants such as Mn were added to assess their effects on the piezoelectric properties and leakage current character- 11:00 AM istics, as these additions have been shown to enhance bulk behavior. (EAM-ELEC-S9-013-2018) Suppression of electrical conductivity Leakage current as a function of temperature was investigated after and switching of conduction mechanisms in ‘stoichiometric’ doping with up to 2 mol% Mn. We report on transient currents and (Na0.5Bi0.5TiO3)1−x(BiAlO3)x (0 ≤ x ≤ 0.08) solid solutions the primary conduction mechanisms from room temperature to 180 F. Yang2; Y. Wu2; D. C. Sinclair*1 °C. Undoped films showed space-charge-limited current at high 1. University of Sheffield, Materials Science & Engineering, temperatures, but with addition of 2 mol% Mn the current response United Kingdom was fully Ohmic up to 430 kV/cm at 180 °C. All films exhibited 2. University of Sheffield, United Kingdom shallow trap levels and high trap concentrations. The electric field marking the transition from Ohmic to trap-filling-limited current (Na0.5Bi0.5TiO3)1−x(BiAlO3)x (0 ≤ x ≤ 0.08) solid solutions were increased monotonically with Mn-doping. Transient currents in prepared by a solid state reaction and their electrical properties were undoped films are related to oxygen vacancy migration, which established by ac impedance spectroscopy and electromotive force modulates the electronic conductivity. Mobility and thermal acti- -12 transport number measurements. Incorporation of BiAlO3 (BA) vation energy for oxygen vacancies were calculated as μion≈1.7x10 2 -1 -1 decreases the electrical conductivity of Na0.5Bi0.5TiO3 (NBT) and cm V s and EA,ion≈0.92 eV, respectively. sequentially changes the conduction mechanism with increasing x from predominant oxide-ion conduction to mixed ionic–electronic 12:00 PM conduction and finally to predominant electronic conduction. The (EAM-ELEC-S9-016-2018) Electron transport and visible light suppressed oxide-ion conduction by BA incorporation significantly absorption in a plasmonic photocatalyst based on strontium reduces the dielectric loss at elevated temperatures and produces niobate excellent high-temperature dielectric materials for high BA contents. D. Wan*1; B. Yan1; T. C. Asmara2; M. R. Motapothula1; T. V. Venkatesan1 The possible reasons for the suppressed oxide-ion conduction in the 1. National University of Singapore, NUSNNI, Singapore NBT–BA solid solutions will be discussed and we propose that the 2. National University of Singapore, Singapore Synchrotron Light Source, local structure, especially trapping of oxygen vacancies by Al3+ on Singapore the B-site, plays a key role in oxide-ion conduction in these appar- ently ‘stoichiometric’ NBT-based solid-solution perovskite materials. Semiconductor compounds are widely used for photocatalytic hydrogen production applications, where photogenerated elec- 11:15 AM tron-hole pairs are exploited to induce catalysis. Recently, powders

(EAM-ELEC-S9-014-2018) Aqueous Deposition of Thin Film of a metallic oxide (Sr1-xNbO3, 0.03 < x < 0.20) were reported to show Potatssium Sodium Niobate Using Simple Cluster Precursors competitive photocatalytic efficiencies under visible light which was D. Fast1; M. Clark1; M. Dolgos*1 attributed to interband absorption. This discovery expanded the 1. Oregon State University, Chemistry, USA range of materials available for optimized performance as photo-

catalysts. Here we have studied epitaxial thin films of SrNbO3+δ Sustainability and environmental concerns are becoming increas- and found that their bandgaps are ~4.1 eV. Surprisingly the carrier ingly important in materials science as electronic devices become density of the conducting phase exceeds 1022 cm-3 and the carrier more ubiquitous and plentiful around the globe. Ferroelectric mobility is only 2.47 cm2 V-1 s-1. Contrary to earlier reports, the devices rely predominately on lead zirconium titanate but due to visible light absorption at 1.8 eV (~688 nm) is due to the plasmon toxicity and performance limitations, there is a desire to move resonance, arising from the large carrier density. We propose that away from lead containing materials. For this reason alternatives the hot electron and hole carriers excited via Landau damping to the widely used PZT are highly sought after and the focus of (during the plasmon decay) are responsible for the photocatalytic much ferroelectric research. Due to its high d33 and Tc Potassium property of this material under visible light irradiation. *Denotes Presenter Electronic and Advanced Materials 2018 49 Abstracts

12:15 PM 10:30 AM (EAM-ELEC-S9-017-2018) Simulations of High Entropy (EAM-ELEC-S13-017-2018) Effect of tetragonal-pseudocubic Materials (Invited) polymorphic phase transition on the piezoelectric properties of C. Freeman*1; G. Anand1; C. Handley1; R. Ward1; J. Harding1 (Na0.5K0.5)(Nb1-xSbx)O3-SrTiO3 ceramics (Invited) 1 2 1 1 3 1 1. University of Sheffield, Dept of Materials Science and Engineering, D. Kim ; T. Lee ; S. Cho ; K. Lee ; C. Kang ; S. Nahm* United Kingdom 1. Korea University, Department of Materials Science and Engineering, Republic of Korea Within the functional ceramics community we are increasingly 2. Korea University, Nano-Bio-Information-Technology Converging, seeing complex solid solutions containing multiple cations. These KU-KIST Graduate School of Converging Science and Technology, solid solutions can produce exciting properties and, depending on Republic of Korea their components, offer solutions to sustainability by removing 3. Korea Institute of Science and Technology, Electronic Materials Center, the need for rare or expensive dopants. This realm of solid solu- Republic of Korea tions opens up new challenges to materials scientists: variable stoichiometry over nanometre scales; regions of disorder and cluster The CuO-added 0.96(Na0.5K0.5)(Nb1-xSbx)O3-0.04SrTiO3 ceramics formation and entropic control of the thermodynamics. Classical sintered at 960oC for 10 h show the dense microstructure with atomic scale simulations are an idea tool for approaching these high relative densities. The specimens with 0.0 ≤ x ≤ 0.04 show systems. The atomic level detail is essential for understanding the the orthorhombic-tetragonal polymorphic phase boundary (PPB) local relaxations that can occur around particular atomic config- structure. Tetragonal-pseudocubic PPB structure was observed in urations. The relatively low cost of the simulations also means it is the specimens with 0.05 ≤ x ≤ 0.07 and the specimen with x = 0.08 possible to look at multiple large cells providing the opportunity has a pseudocubic structure. The pseudocubic structure formed to actually sample the configurational variation that is present. in these specimens is very similar to the R3C rhombohedral struc- The main challenge remains to ensure the simulations can make ture. Structural variation of the specimens can be explained by direct links to our experimental understanding of these functional the decrease of orthorhombic-tetragonal transition temperature 5+ ceramics. We present simulations where we look at complex solid (TO-T) and Curie temperature (TC) with the addition of Sb ions. solution systems including the recently reported high entropy oxide Large piezoelectric properties were observed from the specimens system. Our simulations explore the thermodynamic stability of with the tetragonal-pseudocubic PPB structure, which is similar to these solid solutions and explore how large levels of disorder induce the tetragonal-rhombohedral morphotropic phase boundary struc- structural changes in the materials. By considering an ensemble of ture observed in Pb (Zr,Ti)O3 ceramics. In particular, the specimen configurations we are able to consider the average properties these with x = 0.055 shows the enhanced piezoelectric properties: d33 of materials produce. 365 pC/N, kp of 0.45 and electric field-induced strain of 0.16% at 4.5kV/mm. ELECTRONICS DIV S13: Advanced 11:00 AM Electronic Materials: Processing, Structure, (EAM-ELEC-S13-018-2018) Small-scale Flexible Energy Devices Properties, and Applications using Lead-free Piezoelectric Thin Films S. Kim*1; S. Won1; M. Kawahara2; C. Koo3; A. Kingon1 1. Brown University, School of Engineering, USA Lead Free Piezoelectric and Dielectrics for Energy 2. Kojundo Chemical Laboratory, Japan Storage and Conversion 3. Quintess Co. LTd., Republic of Korea Room: Orange C The objective of this research is to develop a new class of eco-friendly Session Chairs: Jiwei Zhai, Tongji University; Sahn Nahm, Korea small-scale flexible energy devices using bio-compatible lead-free University piezoelectric thin films, with the emphasis on self-power genera- 10:00 AM tion and high energy storage capabilities. Our research addresses the critical need for autonomous power to replace or recharge the (EAM-ELEC-S13-016-2018) Enhancing Piezoelectric Properties batteries that power the current electronic devices. We demonstrate in (K,Na)NbO -Based Ceramics by Texture Engineering (Invited) 3 a new approach for improving the power generation and energy 1 J. Zhai* storage capacity of the devices via cost effective chemical solution- 1. School of Materials Science and Engineering, Tongji University, China derived lead-free piezoelectric thin films coupled with medical grade flexible substrates. Several materials and process innovations are Crystallographic texturing of polycrystalline piezoelectric ceramics integrated to provide a robust platform to expand the performance offers an effective means of obtaining high piezoelectric and ferro- of the important category of energy harvesting and storage systems, electric properties. Using template grain growth (TGG) method, and the platform is also more broadly applicable to size-scaled and nucleation and epitaxial growth of the matrix particles on the low cost flexible electronic systems. Our new approach for biotemplate surface lead to high degree of crystal orientation. Through compatible and flexible energy device systems with the size and the the optimization of sintering process and template content, the weight of the smallest scale provides an advanced processing and (K,Na)NbO -based piezoelectric ceramics show high texture degree 3 design platforms to dramatically expand the capability of high power up to 90%, and significant enhanced piezoelectric properties rela- and high energy density devices, and also explores the addition of tive to their randomly oriented counterparts. Theoretical calculation new functionality to current and future power electronic systems. based on phenomenological model suggests that the enhancement of piezoelectric activity in textured piezoceramics is partly originated from the intrinsic piezoelectric anisotropy. Microstructure analysis suggests that reduced domain size and high domain wall mobility should also be responsible for the enhanced piezoelectric properties in textured ceramics. Great progress has been made in lead-based and lead-free piezoelectric materials by texture engineering, therefore the textured piezoceramics are promising for practical application.

50 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

11:15 AM equipment (EEE). The piezoelectric industry has continually existed (EAM-ELEC-S13-019-2018) Lead-free Piezoelectric Thin Films: as an exemption under the restriction. Although NKN has excellent Materials and Devices piezoelectric properties, it is still inferior to Pb-based soft piezoelec- 1 3 1 2 tric ceramics. Therefore, it is crucial to improve the performance of S. Won* ; C. Koo ; A. Kingon ; S. Kim NKN to adopt it into soft piezoelectric applications. We successfully 1. Brown University, USA fabricated Cu co-fired NKN multilayer actuators to increase the 2. Brown University, School of Engineering, USA total displacement, but it would further improve the performance 3. Quintess Co. Ltd., Republic of Korea by texturing the NKN ceramic. In this work, textured Li- and Ta- There is a strong interest in introducing ferroelectric thin films modified NKN was fabricated through sintering under different low for applications in small-scale electronic devices since they have pO2 atmospheric environments at a relatively low temperature using large piezoelectric coefficients and electromechanical coupling plate-like NaNbO3 templates. Highly densified NKN with ~90% coefficients. Among ferroelectrics, PZT films are considered the Lotgering orientation factor (LOF) was obtained. Compared with most promising candidates for the piezoelectric devices since they the samples sintered in air, the LOF was significantly improved. The can produce high mechanical strain under applied electric field. high field strain coefficient d33* was ~600pm/V of the textured NKN. However, even if PZT has various excellent piezoelectric properties, The promising results also enabled the feasibility of fabricating Cu the toxicity of lead (Pb) in PZT has led to global efforts to identify co-fired textured NKN multilayer actuators in the foreseeable future. a replacement system, and this search is particularly critical for 12:00 PM environmental-friendly electronic device applications. Recently there have been a number of concepts presented for bio-compatible (EAM-ELEC-S13-022-2018) Growth and electrical properties of electronic devices with the size at the smallest scale using lead-free NaNbO3 thin film grown on TiN/Si substrate using PLD piezoelectric thin films. For these applications, we have investigated J. Woo*1; T. Lee2; H. Hwang1; S. Nahm2 (K,Na)NbO3 (KNN)- and Bi(Na,K)TiO3 (BNKT)-based lead-free 1. Korea University, Nano-Bio-Information-Technology Converging piezoelectric thin films using a chemical deposition method. To KU-KIST Graduate School of Converging Science and Technology, develop KNN- and BNKT-based thin films for piezoelectric device Republic of Korea applications, it is necessary to have a comprehensive knowledge 2. Korea University, Materials Science and Engineering, Republic of Korea regarding the mechanisms contributing to the observed piezoelectric and the related electrical properties. Here, we describe the enhanced NaNbO3 (NN) thin films were grown on the TiN/Si substrate using pulsed laser deposition (PLD) system at various conditions. The electrical properties of bio-compatible lead-free thin films and o device performance in detail. NN films grown at low temperatures (≤ 350 C) exhibited the amorphous phase and the NN nanocrystals were observed in the NN 11:30 AM amorphous films grown at temperatures higher than 300oC. The (EAM-ELEC-S13-020-2018) The Energy Storage Behavior of Lead resistive random access memory (ReRAM) properties were inves- Free Perovskite Dielectric Ceramics tigated for the NN films grown at various temperatures. The NN o 1 film grown at 350 C exhibited a bipolar resistive switching behavior S. Zhang* and it can be explained by the formation and rupture of the oxygen 1. University of Wollongong, ISEM, Australia vacancy filaments. This NN film showed the excellent retention Electrical energy storage has become a key for an effective implemen- properties and the reliable endurance properties with a low power tation of the electricity generated from renewable energy sources, consumption. Moreover, the synaptic properties such as spike-tim- in order to maintain the sustainable development of the ecological ing-dependent-plasticity (STDP), short-term-plasticity (STP), society. Dielectric capacitors as an electrical energy storage tech- long-term-plasticity (LTP) and spike-rate-dependent-plasticity nology belong to passive electronic components that store energy (SRDP) of the NN ReRAM devices will be discussed in this work. in the form of an electrostatic field and have been widely applied in 12:15 PM electronic circuit. Up to now, the driving force for dielectric capacitor applications is attributed to the significantly increased consumer (EAM-ELEC-S13-023-2018) Electrical leakage and loss in rare- electronics market. Typical features of dielectric capacitors which earth modified bismuth ferrite ceramics intrinsically exhibit a high energy density and a fast charge/discharge J. Walker*1; M. Makarovic2; S. M. Selbach3; S. E. Trolier-McKinstry1; performance compared to Li-ion batteries or fuel cells make them T. Rojac2 promising candidates for energy storage devices in some specific 1. Pennsylvania State University, Materials Research Institute, USA areas. In this presentation, recent developments on relaxor ferroelec- 2. Jozef Stefan Institute, Electronic Ceramics Department, Slovenia tric and antiferroelectric based dielectric ceramics will be surveyed, 3. Norwegian University of Science and Technology, Department of the impacts of dielectric constant, dielectric loss, dielectric break- Materials Science and Engineering, Norway down strength on the energy storage and reliability will be studied, which are associated with the microstructures, including density, An impressive number of functional properties have been discov- porosity, defects, grain size and grain boundary. ered in multiferroic rare-earth modified bismuth ferrites (RE-BFO). Unfortunately use of these materials has been hampered by prob- 11:45 AM lems with electrical loss and sample reproducibility. While A-site (EAM-ELEC-S13-021-2018) Atmosphere Controlled Sintering substitution has a dominant impact on structure and electrome- of Textured (Na,K)NbO3 Ceramic for Enhanced Piezoelectric chanical properties, B-site substitution appears to be effective for Properties controlling electrical leakage and dielectric loss. The conductance 1 1 2 3 1 varied as a function of the RE species and concentration, increasing L. Gao* ; S. Dursun ; E. Hennig ; S. Zhang ; C. Randall by ~1x106 in Sm-BFO as the composition crossed the composition- 1. Pennsylvania State University, USA ally induced rhombohedral to orthorhombic phase boundary (i.e. 2. PI Ceramic GmbH, Germany from 8-16 mol%). At high electric fields however, all samples exhib- 3. University of Wollongong, Australia ited leaky polarization electric field loops. The addition of 0.1 wt% (Na, K)NbO (NKN) has been widely studied during the past Co to Dy-BFO removed a Maxwell-Wagner-type relaxation from the 3 2 6 decades. Currently, the PZT based ceramics dominate the soft piezo- loss in the frequency range 10 -2x10 Hz, and hysteresis loops with 2 electric applications. However, the concern on both healthy and remanent polarizations of 38 µC/cm showed significantly reduced environmental issues of lead have been raised. European Union set leakage. Co addition thus provides an avenue for reducing the elec- the limitations on the amount of lead used in electrical and electronic trical leakage and loss of RE-BFO. *Denotes Presenter Electronic and Advanced Materials 2018 51 Abstracts

BASIC SCIENCE DIV S1: Computational observed along the out-of-plane (easy) axis. The induced magnetization changes of the CFO nanopillars in the BFO/CFO layer and Data Sciences for 21st Century Ceramics were about. A giant converse magnetoelectric (CME) coefficient of -7 Research 1.3 x10 s/m was estimated from the data. By changing EDC, we found multiple (N ≥ 4) unique possible values of a stable magnetization with memory on removal of the field. Ferroelectrics and Other Functional Ceramics Room: Nautilus C Session Chair: Jeffrey Rickman, Lehigh University Material Interfaces: Structure, Properties and Evolution 2:00 PM Room: Nautilus C (EAM-BASIC-S1-001-2018) Computational Understanding and Session Chair: Jeffrey Rickman, Lehigh University Prediction of Polar States in Ferroelectric Heterostructures Using Phase-field Method (Invited) 4:00 PM L. Chen*1; Z. Hong1 (EAM-BASIC-S1-004-2018) Computing Grain Boundary ‘Phase’ 1. The Pennsylvania State University, Materials Science and Engineering, Diagrams: Recent Progresses and Future Directions (Invited) USA J. Luo*1

1. University of California, San Diego, USA This presentation will discuss the applications of the phase-field method to understanding and discovering new mesoscale polar This talk will review our recent progresses to compute grain states that might emerge from nanoscale ferroelectric hetero- boundary (GB) ‘phase’ (complexion) diagrams via several different structures subject to different mechanical and electric boundary methods. Earlier studies are reviewed [J. Am. Ceram. Soc. 95: 2358 conditions. As an example, the determination of thermodynamic (2012); Curr. Opin. Solid State Mater. Sci. 20:268 (2016)]. Two more conditions and geometric length scales leading to the formation recent studies computed GB diagrams to forecast (1) the formation of ordered polar vortex lattice as well as mixed states of regular and stability of sub-eutectic, quasi-liquid, intergranular films (IGFs) domains and vortices in ferroelectric superlattices of PbTiO /SrTiO 3 3 in TiO2-CuO [Acta Mater. 130: 329 (2017)] and (2) bilayer complex- using phase-field simulations and analytical theory will be presented. ions in Ni-Bi [Scripta Mater. 130:165 (2017)]; both computed GB Switching of these vortex lattice states might produce other transient diagrams have been validated by experiments. Using the symmet- polar states such as polar skyrmions. It is shown that the stability of rical Σ 5 [210] tilt GB in Mo-Ni as a start point, we have further these vortex lattices involves an intimate competition between long- developed a method to combine a modified genetic algorithm with range electrostatic, long-range elastic, and short-range polarization hybrid molecular dynamics and Monte Carlo simulations in semi- gradient-related interactions leading to both an upper- and a lower- grand canonical ensembles to construct more realistic GB diagrams bound to the length scale at which these states can be observed. with atomistic details. Specifically, we have revealed a first-order GB We further predicted the periodicity phase diagrams that show excel- phase-like transformation line, ending at a GB critical point. The lent agreements with experimental observations by collaborators. GB diagrams constructed from atomistic simulations can effectively represent both low-T adsorption transitions predicted by an Ising 2:30 PM type lattice model and the effects of high-T interfacial disordering (EAM-BASIC-S1-002-2018) The search for new materials: forecasted by a phenomenological premelting/prewetting model. Blending smart algorithms and deep physics (Invited) Ongoing work is being conducted to use a similar atomistic simula- A. M. Rappe*1 tion method to model the behaviors of more general GBs as well as 1. University of Pennsylvania, Chemistry, USA more complex ceramic materials.

Modern techniques for computational materials searching are revo- 4:30 PM lutionizing our ability to access and invent new functional materials. (EAM-BASIC-S1-005-2018) Atomistic simulations of grain In some cases, the innovative approaches are purely computational, boundary phase transitions (Invited) but in many instances the most effective search techniques blend T. Frolov*1; Q. Zhu4; A. R. Oganov3; R. E. Rudd1 physical insight with innovative computational approaches. In this lecture, I will narrate the components of a successful computational 1. Lawrence Livermore National Lab, USA materials search methodology. This will include developing func- 3. Stony Brook University, USA 4. University of Nevada, Las Vegas, USA tional descriptors, improving modeling techniques, and searching materials databases. I will highlight successes in locating new mate- Recent years have seen a rapid growth of evidence suggesting that rials, such as ferroelectric photovoltaics, topological insulators, and materials interfaces are capable of first-order structural transfor- negative thermal expansion materials. The interplay between simple mations in which the interface properties undergo discontinuous models, first-principles models, and advanced search techniques will changes. Experiments have linked these transitions to abnormal be highlighted. grain growth in ceramics, activated sintering and liquid metal embrittlement and raised a number of fundamental questions 3:00 PM concerning the atomic structures and kinetic properties of these (EAM-BASIC-S1-003-2018) Nanopillars with E-field accessible interface phases. This talk will review recent advances in modeling multi-state (N ≥ 4) magnetization with giant magnetization methodology that enable discovery of grain boundary phases and changes in self-assembled BiFeO3-CoFe2O4/Pb(Mg1/3Nb2/3)- predict the transitions. Applications of this methodology to several 38at%PbTiO3 heterostructures (Invited) materials systems are discussed. This work was performed under the D. Viehland*1; J. Li1; X. Tang1 auspices of the U.S. Department of Energy by Lawrence Livermore 1. Virginia Tech, Materials Science and Engineering, USA National Laboratory under Contract DE-AC52-07NA27344.

We have deposited self-assembled BiFeO3-CoFe2O4 (BFO-CFO) thin films on (100) Pb(Mg1/3Nb2/3)0.62Ti0.38O3 (PMN-38PT) single crystal substrates. These heterostructures were used for the study of real-time changes in the magnetization with applied DC electric field (EDC). With increasing EDC, a giant magnetization change was

52 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

5:00 PM where more research is needed. It is shown that the thermal and (EAM-BASIC-S1-006-2018) A Framework to Study electrical response characteristics can be explained well in terms of Heterogeneous Factors that Influence Grain Growth the negative temperature coefficient of resistivity of most ceramics. 1 1 Attention is drawn to uncertainties concerning the electrical D. Lewis* ; A. Baskaran conduction of ceramics under these conditions. The second part 1. Rensselaer Polytechnic Institute, Materials Science and Engineering, USA of the presentation considers the rapid densification. The electric Grain growth has been a subject of study in the processing and current leads to significant specimen heating but simple compari- microstructure of materials for many years. Recent advances have sons with conventional heating do not explain the rapid sintering. focused on three-dimensional topology, three-dimensional micro- It is also known that the application of electric fields to ceramics structure reconstruction and three dimensional kinetic models. can influence microstructural development, but the relevance to Much of our understanding to date is based on assumptions of flash sintering is not clear. Experiments are described in which uniform boundary mobility and surface energy. In this talk I will 3YSZ powder compacts are heated and cooled with a temperature describe an enhanced framework for study of grain growth when profile similar to that of flash sintering but without an electric field. the key factors of mobility, surface energy and curvature are not The results show a significant acceleration in sintering compared uniformly distributed in the microstructure. I will present some with conventional sintering at the same temperature, but without early modeling results and some ideas for future study. the involvement of electricity. It is concluded that the rapid heating in flash sintering may be a major cause of the accelerated sintering. 5:30 PM Possible explanations for this “ultra-fast firing” are discussed. (EAM-BASIC-S1-007-2018) Microstructural Evolution of Lithium Electrodeposits in Liquid Electrolytes (Invited) 2:30 PM 1 1 1 1 (EAM-BASIC-S2-001-2018) Thermal Runaway in Flash Spark A. Jana* ; S. I. Woo ; K. S. Vikrant ; R. E. García Plasma and Microwave Sintering (Invited) 1. Purdue University, School of Materials Engineering, USA 1 E. A. Olevsky* Dendritic growth of lithium metal on battery anodes is respon- 1. San Diego State University, USA sible for the catastrophic failure of portable electronic devices and electric vehicles. Experimental observations have qualitatively An ultra-rapid process of flash hot pressing (or ultra-rapid spark proposed tip- and base-controlled growth as the two main modes plasma sintering) is developed based on the conducted theoretical for microstructural evolution. Fundamentally, it is well known that analysis of the role of thermal runaway phenomena for material the resultant complex morphology that the electrodeposit develops processing by flash sintering. The present study experimentally is largely due to the inherent coupling of several driving forces, addresses the challenge of uncontrollable thermal conditions by the including the electric field distribution, mechanical stress inhomo- stabilization of the flash sintering process through the application of geneities, and interfacial energy contributions that act to define the the external pressure. The effectiveness of the developed flash spark topology the growing lithium metal. By starting from experimen- plasma sintering technique is demonstrated by the few seconds–long tally observed lithium morphologies from open scientific literature, consolidation of SiC powder in an industrial spark plasma sintering a thermodynamically consistent variational framework to capture device. Similarly to flash spark plasma sintering, the experimentally the contributions of each driving force is developed. Different known thermal instability of microwave sintering is theoretically regimes of behavior are identified and summarized into 2D maps explained. It is shown that the sample location has a great impact that show the major ranges of controlling electrochemical and on the temperature distribution and decreasing the sample size chemomechanical stresses as the lithium electrodeposits develop promotes temperature homogenization thereby assisting the overall into experimentally observed morphologies, given a set of macro- sintering stabilization. scopic charging conditions. 3:00 PM (EAM-BASIC-S2-003-2018) Flash Sintering of a Two- and Three- BASIC SCIENCE DIV S2: Electromagnetic Field Phase Composites Constituted of Alumina, Spinel, and Yttria- Effects on Ceramic Processing: Fundamental Stabilized Zirconia D. Kok*1; E. Sortino2; D. Yadav2; S. J. McCormack3; K. Tseng3; W. M. Kriven3; Mechanisms and New Applications R. Raj2; M. Mecartney1 1. University of California, Irvine, Chemical Engineering and Material Electromagnetic Field Effects on Ceramic Processing Science, USA Room: Nautilus B 2. University of Colorado, Boulder, USA Session Chairs: Klaus van Benthem, University of California, Davis; 3. University of Illinois at Urbana-Champaign, USA Martha Mecartney Two- and three-phase ceramic composites constituted from equal 2:00 PM volume fractions of α-Al2O3, MgAl2O4 spinel and cubic 8 mol% (EAM-BASIC-S2-007-2018) Flash sintering of ceramics: What is Y2O3-stabilized ZrO2 (8YSZ) were flash-sintered under the influ- the role of the electric field? (Invited) ence of DC electric fields from 250 to 700 V/cm. Experiments were 1 2 3 4 5 6 conducted either by using a constant heating rate or isothermal R. I. Todd* ; E. Zapata-Solvas ; S. Falco ; M. Yoshida ; W. Ji ; Z. Fu experiments with increasing voltage. Flash sintering hold times 1. University of Oxford, Department of Materials, United Kingdom of 6, 12, and 24 s were also used to determine their effect on the 2. Imperial College London, Centre for Nuclear Engineering. Dpt. of composites. During flash sintering of three-phase alumina, spinel Materials, United Kingdom and 8YSZ composites with high power densities and hold times 3. University of Oxford, Department of Engineering Science, United Kingdom of 24 s; alumina reacted with the spinel phase to form a high- 4. Gifu University, Japan alumina spinel solid solution, as identified by EDS. A decrease in the 5. Wuhan University of Technology, China spinel lattice parameter as measured by XRD was also seen. In addi- 6. Wuhan University of Technology, State Key Lab of Advanced tion, synchrotron in-situ XRD experiments demonstrate that the Technology for Materials Synthesis and Processing, China formation of high-alumina spinel occurs in less than 3 s along with “Flash sintering” refers to the rapid densification of ceramics with the formation of a transient phase. The influence of 8YSZ content the aid of an electric field. Its main features are described and areas on flash behavior of the composite is also reported, with flash where consensus is developing are highlighted along with those sintering of two-phase alumina and spinel achieved with fields of *Denotes Presenter Electronic and Advanced Materials 2018 53 Abstracts

650 V/cm. High-alumina spinel solid solution is again formed with 4:30 PM flash sintering the two-phase alumina and spinel composite with (EAM-BASIC-S2-006-2018) High electric fields and currents in a flash hold time of 24 s. A unique gradient grain size microstruc- ceramics - Possible contributions to densification (Invited) ture is also observed, with larger grains formed in the center of the 1 G. A. Schneider* samples. 1. Hamburg University of Technology, Germany 3:15 PM The objective of this talk is to combine results from electric field (EAM-BASIC-S2-008-2018) Impedance studies on flash sintering distributions around voids and from electrical conductivities at high Y. Tsur*1; N. Shomrat2; S. Baltianski1 electric fields in order to estimate local heating rates in ceramics. 1. Technion - Israel Institute of Technology, Chemical Engineering, Israel Current-voltage measurements up 70 kV support the idea that space 2. Technion - Israel Institute of Technology, GTEP, Israel charge limited conduction (SCLC) is the dominating conduction mechanism at high electric fields. As a consequence electric field Is flash sintering just a result of Joule heating? Joule heating in flash assisted sintering or breakdown models based on ohmic conduction sintering depends on the sample resistance, which is linked to the must be critically regarded whether they can be applied. Fracture charged defects concentration. To untie this link, we have made 1 mechanics in ferroelectric ceramics developed analytical models of experiments on a model material. In SrTi1-xFexO3-d (STFO) system, crack-like voids, which are applied to electric field assisted sintering point defect concentration can be pinned while the resistance is of structural ceramics. The result reveals a dependency of the elec- strongly influenced by the oxygen partial pressure (pO2). The tric field inside the ceramic on its permittivity. These two results, the needed onset temperature for flash sintering of STFO was identi- SCLC model combined with the permittivity dependency are used fied at different pO2. In another study, high compatibility of model to estimate local heating rates. Finally these results are discussed in and experimental results showed reduction of onset temperature comparison with published data. with increasing doping. Ex-situ impedance measurements of green samples reveal an overlapping Nyquist plots close to the sample 5:00 PM onset temperature. This indicates that the onset is determined by (EAM-BASIC-S2-005-2018) Electric-current-controlled synthesis the green body resistance regardless how it has been achieved. Still, of BaTiO3 under a high DC electric field at elevated temperatures sintering is involved with moving ions and therefore detailed under- (Invited) standing of the process following the flash instance is needed. The 1 2 2 2 H. Yoshida* ; Y. Nakagawa ; A. Uehashi ; T. Yamamoto flash sintering setup is assembled in a dilatometer, utilizing its ability to measure shrinkage in-situ.2 AC measurements are performed 1. National Institute for Materials Science (NIMS), Japan 2. Nagoya University, Materials Design Innovation Engineering, Japan before applying the field and after the sintering has been terminated. 1. N. Shomrat, E. Dor, S. Baltianski, and Y. Tsur, J. Eur. Ceram. Soc., Flash-sintering, where densification occurs almost immediately 37, 179-188, (2017). 2. N. Shomrat, S. Baltianski, C.A. Randall, and (typically <5 seconds) under high DC electric field, has attracted Y. Tsur, J. Eur. Ceram. Soc., 35, 2209-2213, (2015) extensive attention as an innovative sintering technique since the first report in 2010. Flash-sintering has been demonstrated in 4:00 PM various ceramics, and nearly full densities have been achieved at (EAM-BASIC-S2-002-2018) Grain Boundary Core Structures relatively low furnace temperatures for very short time. In the case Impacted by Electric Field Application in SrTiO3 Bicrystals of flash-sintering in BaTiO3, however, a surge of electric current (Invited) through specimen accompanied with the occurrence of flash- L. A. Hughes*1; K. van Benthem1 sintering sometimes results in an inhomogeneous microstruc- 1. University of California, Davis, Materials Science and Engineering, USA ture including secondary phases due to discharging. We employed electric-current-controlled synthesis under a high DC field, where Application of processing techniques during manufacture of specimen current was set below the threshold value for the occur- ceramic oxides leads to altered grain boundary networks. Changes rence of flash event, in order to avoid the discharging in BaTiO3. in atomic and bonding configuration at the boundary core within Uniform and fine-grained compacts were obtained without any these networks directly effects the physical properties of these secondary phases.; a relative density of 92 % was achieved under materials. Ceramic oxides formed via sintering techniques with an 100 V/cm, a limiting current of 72mA, and soaking at 1070°C for applied electric field demonstrate enhanced consolidation with 3 h. Electron energy loss spectroscopy (EELS) revealed the genera- minimal grain growth and altered properties. Though application tion of excess oxygen vacancies near grain boundaries. The excess of an electric field is shown to modify oxygen concentration at the oxygen vacancies induced by application of DC electric fields were surface of single crystal strontium titanate (SrTiO3), how electric confirmed to retard the shrinkage rate in a final sintering stage. fields impact the densification process and thus grain boundary networks is currently under investigation. A fundamental study of 5:30 PM grain boundary core structure as a function of electric field applica- (EAM-BASIC-S2-004-2018) Flash Sintering of Li-ion conducting tion is then needed. SrTiO3 bicrystals with twist angle of 40° along lithium lanthanum titanate for Li-air batteries the <100> axis were fabricated with and without an electric field of 1 2 3 3 4 1 3 V. L. Blair* ; S. V. Raju ; A. Fry ; M. Kornecki ; J. Wolfenstine ; or 10 (e) V/m. Application of electric fields lead to distinct changes 1 R. E. Brennan in atomic and bonding boundary core structure as well as electric properties, which were observed by scanning transmission electron 1. US Army Research Laboratory, USA microscopy (STEM) techniques, electron energy-loss spectroscopy 2. US Army Research Laboratory, Weapons and Materials Research (EELS), and impedance spectroscopy. These results reveal applica- Directorate, USA tion of electric fields throughout bicrystal fabrication alter grain 3. ORAU, USA 4. SURVICE Engineering, USA boundary thickness, oxygen vacancy concentration, and dielectric constant of SrTiO3. The Army has a need for high energy density, lightweight batteries, which can reduce soldier load by up to 14 pounds. One potential method to reduce the load is to replace disposable, alkaline batteries with lithium (Li) air batteries, which weigh less due to high energy density and porous “air” cathode. Li-air battery performance is limited by the electrolytic membrane, which must have an extremely

54 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

high Li ion conductivity. Li0.33La0.55TiO3 (LLTO) is a promising 2:30 PM electrolytic membrane material due to its high lattice conduc- (EAM-ELEC-S1-009-2018) Resonant X-ray Reflectometry of tivity; however, the total conductivity of LLTO is lowered by its Oxide Heterostructures grain boundaries. Our previous work has shown that careful struc- 1 1 R. J. Green* ; G. Sawatzky tural modification and processing can improve the grain boundary 1. University of British Columbia, Physics & Astronomy, Canada conductivity. For the current work, we employed flash sintering, which occurs well below the conventional sintering temperature, Interfaces in oxide heterostructures exhibit a wide range of emergent to densify LLTO in an effort to reduce the amount of time at high phenomena, such as two dimensional electron gases (2DEGs), super- temperature and avoid volatilization of the lithium. The effects of conductivity, and ferromagnetism between non-magnetic materials, flash sintering on the microstructure and properties compared to many of which show great promise for electronics applications. conventional sintering will be presented. However, while the emergent phenomena are readily apparent, obtaining electronic structure information specific to the nano- 5:45 PM meter-scale buried interface region—in order to understand and (EAM-BASIC-S2-009-2018) Electric Fields Effects on Sintering further tune the emergent phenomena—is a difficult task. Here I will and Grain Growth in MgAl2O4 present our recent results of the study of oxide interface phenomena W. Qin1; K. van Benthem*1 using resonant x-ray reflectometry (RXR), a new technique that 1. University of California, Davis, Materials Science and Engineering, USA we have shown provides interface and depth-sensitive information on electronic and magnetic structure with spatial resolution at the The application of electric fields can enable the accelerated consol- level of atomic planes. I will detail our results of extracting the high idation of materials during field assisted sintering. Although such resolution depth profiles of charge density and orbital symmetry techniques are already employed for the synthesis of a wide variety in a series of LaAlO3/SrTiO3 heterostructures. Further, I will show of microstructures with unique macroscopic properties, a funda- our results studying the interplay between electronic reconstruction mental understanding of the atomic-scale mechanisms for grain and oxygen vacancies in trilayer systems such as LaAlO3/LaMnO3/ boundary formation and subsequent migration in the presence of SrTiO3, where we have shown that high electron mobilities can be electrostatic potentials is mostly absent from the literature. This realized through a unique modulation doping effect. RXR is able to presentation reports on recent results on grain growth in nano- disentangle the presence of oxygen vacancies at the upper interface structured MgAl2O4 spinels as a function of applied electric field and electronic reconstruction at the lower interface, yielding crucial strength. Initial results demonstrate that applied electric fields can insight into the mechanism for high mobilities. promote grain growth, but are most effective during the early stages of sintering, potentially implying to impact on surface diffusion. 2:45 PM (EAM-ELEC-S1-007-2018) Two-Dimensional Hole Gas at Oxide ELECTRONICS DIV S1: Complex Oxide and Interfaces (Invited) H. Lee*1; N. Campbell2; J. Lee3; T. J. Asel4; T. R. Paudel5; H. Zhou6; J. Lee1; Chalcogenide Semiconductors: Research and B. Noesges4; L. J. Brillson4; S. Oh3; E. Y. Tsymbal5; M. Rzchowski2; C. Eom1 Applications 1. University of Wisconsin-Madison, Materials Science and Engineering, USA Complex Oxide Heterostructures: Effect of 2. University of Wisconsin-Madison, Department of Physics, USA 3. SungKyunKwan University, Republic of Korea Dimensionality and Correlation 4. Ohio State University, Department of Physics, USA Room: Citrus A 5. University of Nebraska-Lincoln, Department of Physics and Session Chair: Anderson Janotti, University of Delaware Astronomy, USA 6. Argonne National Lab, Advanced Photon Source 433E-095, USA 2:00 PM (EAM-ELEC-S1-005-2018) Probing electron-boson interactions The discovery of two-dimensional electron gas (2DEG) at the in 2D electron liquids at the surface of transition metal oxides LaAlO3/SrTiO3 interface has revealed a plethora of new proper- using ARPES (Invited) ties not present in conventional semiconductor heterostructures, Z. Wang*1 becoming a focal point of novel device applications. Its counterpart, two-dimensional hole gas (2DHG), has long been expected to 1. Ningbo Institute of Materials Technology and Engineering, Chinese complement 2DEG and provide versatile functionalities. However, Academy of Sciences, China while 2DEG has been widely observed, the 2DHG has been elusive. Two-dimensional electron liquids (2DELs) at the surfaces or inter- Here, we report a highly-mobile 2DHG in epitaxially-grown SrTiO3/ faces of transition-metal oxides emerge as an intriguing platform for LaAlO3/SrTiO3 heterostructures. Using electrical transport measure- investigating electron-boson interactions. Here I will present our ments and in-line electron holography charge density mapping, we recent angle resolved photoemission (ARPES) experiments on 2DELs provide direct evidence of 2DHG coexisting with 2DEG at comple- at the surfaces of SrTiO3 and anatase TiO2 thin films. Employing mentary heterointerfaces in the same structure. First-principles photo-stimulated chemical surface doping we induce surface calculations, coherent Bragg rod analysis, and depth-resolved cath- 2DELs with tunable carrier densities in a range of 1012 - 1014 cm-2. odoluminescence spectroscopy consistently support our finding that Subsequent in-situ ARPES measurements were performed to track eliminating ionic point-defects is key to realize 2DHG. The coexis- the evolution of electron-phonon and electron-plasmon interactions. tence of 2DEG and 2DHG in a single oxide heterostructure provides In the first part, we show the formation of 2D Fröhlich polarons in a platform for exciting new physics of confined electron-hole

SrTiO3 2DELs due to polar electron-phonon interactions, and cross- systems and for developing novel applications. over into Fermi liquid as the carrier density increases. In the second part, we show the transition from Fröhlich polarons into Holstein polarons, then plasmonic polaron in anatase TiO2 2DELs as the carrier density increases.

*Denotes Presenter Electronic and Advanced Materials 2018 55 Abstracts

3:45 PM these findings we conclude that resistive switching in this material (EAM-ELEC-S1-008-2018) Probing Electronic Structure at the system is caused by the exchange of oxygen between oxide and the Unit Cell Level with Standing-Wave Photoemission (Invited) surrounding atmosphere resulting in the reduction of SrTiO3 during 1 SET and oxidation during the RESET operation. A. Gray* 1. Temple University, Department of Physics, USA 4:45 PM

Complex oxide superlattices provide a way to design, confine and (EAM-ELEC-S1-006-2018) Synchrotron light exposes buried control technologically-relevant physical properties with unit-cell physical phenomena: Low dimensional electronic system at precision. However, probing depth-dependent evolution of these Transition Metal Oxides (Invited) engineered electronic, magnetic and structural phenomena can be M. Radovic*1 a challenging task, requiring atomic resolution as well as element, 1. Paul Scherrer Institut, Swiss Light Source, Switzerland orbital and spin selectivity. Over the past decade, standing-wave photoemission has evolved into a powerful and versatile non- Transition Metal Oxides (TMOs) thanks to their iso-structural destructive technique for investigating element-specific electronic, nature permits realization of heterostructures where novel unex- magnetic, and structural properties of such systems with unit-cell pected electronic properties take place. Engineering TMO surfaces depth resolution. In this talk, I will discuss several promising future and interfaces generates the potential for achieving new physical directions in this emergent field and present some of the most matter that radically differ from those of the constituent bulk mate- recent examples of applications of standing-wave techniques to the rials. Indeed, this is the case of oxide low dimensional electron gas depth-resolved studies of buried interface phenomena. (LDEgas), which is a key feature for extraordinary physical properties such as interfacial superconductivity, surface magnetism, large 4:15 PM tuneable spin-orbit coupling and topological states. In my talk, I will

(EAM-ELEC-S1-010-2018) FTIR study of SmNiO3 thin films: give an overview of Angle Resolved Photoemission Spectroscopy Elecron-phonon coupling, polarons, and a bad metal (ARPES) studies employed to understand fundamentally a nature of 1 the low dimensional electron gas at surfaces of SrTiO , TiO -anatase R. Jaramillo* 3 2 and CaTiO3, and LaAlO3/SrTiO3 interface as well. Moreover, our 1. Massachusetts Institute of Technology, USA studies establish different approaches to manipulate the properties

The rare-earth nickelates (RNiO3) feature an insulator-metal transi- of the two-dimensional electron gas at surfaces (and interfaces) of tion that can be tuned from 0 to 600 K with chemical substitution, titanates. and an electronic phase diagram that is remarkably sensitive to epitaxial strain. As a late transition-metal oxide, understanding ELECTRONICS DIV S3: Multiscale metal-oxygen orbital hybridization is key to understanding the physics of the nickelates. Here we discuss infrared spectroscopy Structure-property Relationships and and electronic transport measurements on epitaxial SmNiO3 thin Advanced Characterization of Functional films. We find evidence that electron-lattice coupling is the principle mechanism responsible for the insulator-metal transition. By Ceramics measuring with fine temperature steps across TIM we track the evolution of spectral features associated with the metallic and insulating Multiscale Structure-property Relationships I phases. We will discuss our results in the context of proposals that Room: Magnolia A/B RNiO3 are polaronic insulators. Furthermore, by varying oxygen Session Chairs: Abhijit Pramanick, City University of Hong Kong; content we observe how the metallic phase adjusts to an increase in Julian Walker, Pennsylvania State University disorder. Our results draw connections between electron-phonon coupling and bad metallicity observed in many correlated electron 2:00 PM oxides. (EAM-ELEC-S3-006-2018) Characterizing disordered ensembles 4:30 PM of 2-D materials: Massively defective MnO2 nanosheet assemblies (Invited) (EAM-ELEC-S1-011-2018) Verification of oxygen exchange S. T. Misture*1 processes during resistive switching in SrTiO3 based memristive 1. Alfred University, MSE, USA devices T. Heisig*2; U. Gries1; C. Baeumer2; M. P. Müller1; D. Mueller2; X-ray total scattering was teamed with Raman and X-ray spectros- R. A. De Souza1; R. Dittmann2 copy and related tools to probe both the mesostructure and the 1. RWTH Aachen University, Institute of Physical Chemistry, Germany atomic defects of MnO2 nanosheet assemblies, revealing a direct 2. Forschungszentrum Juelich, Peter Gruenberg Institute, Germany link between surface Mn Frenkel defects and pseudocapacitance.

Nominally defect-free MnO2 nanosheets were reassembled into 3-D Resistive switching based on transition metal oxide memristive porous structures, followed by controlled reduction of some of the devices is suspected to be caused by nanoscale redox reactions tetravalent Mn. As might be expected for a system of this complexity, and the electric field driven motion of oxygen anions. However, nano and meso-scale disorder complicates the X-ray scattering data, many models typically invoked to describe switching effects fail to making traditional approaches to quantification of defects impos- clarify the frequently observed influence of the surrounding atmo- sible. X-ray PDF studies were used to quantify the Mn surface sphere. To investigate the role of oxygen during resistive switching, 18 Frenkel defects by developing a new modeling approach for opti- isotope labeling experiments in N2/H2 O tracer gas atmosphere were mizing the fit of the model to the data. A refineable stacking model combined with time-of-flight secondary ion mass spectrometry. provides a mechanism to propagate the 2D sheet motif, where the We demonstrate that oxygen exchange processes take place during critical feature of our new approach is the ability to refine a relatively resistive switching in SrTiO3-based memristive devices. Specifically, small number of physically meaningful parameters for a massively we observed that during the RESET operation, voltage driven defective atomic ensemble using only modest computing power. The oxygen incorporation from the atmosphere into the SrTiO3 layer approach is generally applicable to layered systems of any type, and results in a high resistance state of the device. Furthermore, spatially we demonstrate that statistical modeling can be used to quantify the resolved depth profiles were obtained, which allow predictions uncertainties in refined model parameters. about the location and extent of the oxygen incorporation. Based on

56 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

2:30 PM 3:00 PM (EAM-ELEC-S3-007-2018) Study of the local structure and (EAM-ELEC-S3-009-2018) In situ synthesis and discovery of domain wall motion under application of electric fields of (1-x) functional inorganic materials (Invited) BaZr0.2Ti0.8O3-xBa0.7Ca0.3TiO3 D. P. Shoemaker*1 2 2 1 1 2 A. M. Manjón Sanz* ; C. M. Culbertson ; D. Hou ; J. L. Jones ; M. Dolgos 1. University of Illinois at Urbana-Champaign, Materials Science and 1. North Carolina State University, Dept. of Materials Science & Engineering, USA Engineering, USA Exploratory materials chemistry seeks to uncover new compounds, 2. Oregon State University, Chemistry, USA which increasingly are formed under some non-traditional chem-

(1-x)BaZr0.2Ti0.8O3-xBa0.7Ca0.3TiO3, BZT-xBCT, is the first lead-free ical potential. This deviation from thermally-driven solid-state piezoelectric material with a piezoelectric coefficient high enough reaction processes can be seen in our syntheses of semiconducting (620 pC/N) at its morphotropic phase boundary (MPB) at x=0.5 that or magnetic materials. Sulfides, for example, can behave as oxides, has the potential to substitute the industry standard piezoceramic with slow, thermally-driven diffusion reactions governed by phase

Pb(Zr1-xTix)O3. In this work, we are systematically investigating the diagrams. However their synthesis becomes more complex by domain wall motion and the local structure on compositions across melting, and confluence of these processes offers some opportuni- the MPB for BZT-xBCT under an electric field (E). We want to help ties for synthetic control. In the case of the semiconductor Fe2SiS4, in clarify aspects of the structure-property relationship in BZT-xBCT situ diffraction reveals mechanisms (e.g. a peritectic onset of ternary and gain an understanding of the local deviations from the average compound formation) that bridge the solid state and melt scenarios. structure. In situ-E X-ray scattering and diffraction measurements The ability to tune these material by metathesis reactions is also were performed at the 11-ID-B beam line at Advanced Photon valuable. The defect-forming character and correlated-electron Source for compositions 0.40 ≤ x ≤ 0.60. The technique of pair properties can be changed in situ, as in charge-doping superconduc- distribution functions (PDFs), which provides the probabilities of tors. We will discuss recent results from our lab on redox reactions atom-atom distances as a function of distance r, was used to study in magnetic materials. the local structural environments. Pawley fits were also performed to investigate the average structure and how the volume of the lattice 4:00 PM changes as a function of E. We have found that both local and meso- (EAM-ELEC-S3-010-2018) Domain Reorientation in Declamped scale structures of BZT-xBCT have respond to the E. For example, at {001} Pb(Zr0.3Ti0.7)O3 Thin Films the high-r region of directional PDFs, peaks shift to higher r in the L. M. Denis*1; G. Esteves2; J. Walker1; J. L. Jones2; S. Trolier-McKinstry1 direction parallel to the E, while they shift to lower r in the direction 1. Pennsylvania State University, Materials Science and Engineering, USA perpendicular to the E. 2. North Carolina State University, Materials Science and Engineering, USA

2:45 PM Extrinsic scaling effects in the piezoelectric and dielectric responses (EAM-ELEC-S3-008-2018) Coupling of emergent octahedral were studied in {001} textured PbZr0.3Ti0.7O3 (PZT 30/70) thin films rotations to polarization in (K,Na)NbO3 of varying thicknesses (0.2 to 1 μm thick), dopant type (2% Nb and I. Levin*1; V. Krayzman1 1% Mn), and release state (clamped, 25% released, 50% released and 75% released from the substrate). The irreversible Rayleigh 1. NIST, USA coefficient was thickness-dependent, indicating suppression of the

Perovskite potassium sodium niobates, K1-xNaxNbO3, are promising extrinsic contributions to the relative permittivity in clamped films lead-free piezoelectrics. Their dielectric and piezoelectric characteris- of thicknesses below 1.11 μm for either dopant type. Two factors tics peak near x=0.5, but the reasons for such property enhancement contributed strongly to the thickness dependence: the presence remain unclear. We addressed this uncertainty by analyzing changes of defect dipoles in the seed layer and substrate clamping effects. in the local and average structures across the x=0.5 composition, A correction of the data was applied to approximate the removal which have been determined using simultaneous Reverse Monte of the seed layer effect. Correction for the seed layer increased the Carlo fitting of neutron and X-ray total-scattering data, potassium irreversible contributions by up to 51% for Nb-doped films, with EXAFS, and diffuse-scattering patterns in electron diffraction. a smaller increase observed for Mn-doped films. As the films were Within the A-sites, Na cations are found to be strongly off-centered partially declamped from the substrate, the irreversible contributions along the polar axis as a result of oversized cube-octahedral cages were further recovered by up to 23% in Nb-doped films. Moreover, determined by the larger K ions. These Na displacements promote the frequency dependence of the irreversible Rayleigh coefficient off-centering of the neighboring Nb ions, so that the Curie tempera- increases after correction (by up to 69%) and upon release (by up ture and spontaneous polarization remain largely unchanged to 29%), indicating that both factors have a great influence on the with increasing x, despite the shrinking octahedral volumes. The pinning of slower moving irreversible domain walls. enhancement of the properties near x=0.5 is attributed to an abrupt increase in the magnitude and probability of the short-range ordered 4:15 PM octahedral rotations, which resembles the pre-transition behavior. (EAM-ELEC-S3-011-2018) In operando texture analysis of These rotations reduce the bond tension around Na and effectively electroceramics at phase boundaries soften the short Na-O bond along the polar axis – an effect that is M. Hinterstein*1; K. Lee1; D. U. Seifert1; A. Studer2; M. Etter3; proposed to facilitate reorientation of the polarization as external M. J. Hoffmann1 electric field is applied. 1. Karlsruhe Institute of Technology, Institute of Applied Materials, Germany 2. Australian Nuclear Science and Technology Organization, Bragg Institute, Australia 3. Deutsches Elektronensynchrotron, Germany

Functional electroceramics are used in a broad range of applications such as electromechanical devices, microelectronics, heating or cooling elements as well as current protection. Highest functional properties can be observed in the vicinity of phase boundaries. Dielectric and piezoelectric coefficients peak towards these regions. Therefore, compositions of highest technological interest, in many cases, exhibit phase coexistences. These phases usually are *Denotes Presenter Electronic and Advanced Materials 2018 57 Abstracts highly correlated, complicating quantitative analysis. Additionally, 5:30 PM uniaxial forces such as electric fields or mechanical stresses impose a (EAM-ELEC-S3-014-2018) The local structural origin of preferred orientation. In the past years we developed a method that temperature-stable permittivity in BaTiO3 – Bi(Zn1/2Ti1/2)O3 is able to describe all electromechanical effects that occur during ceramics (Invited) operation of these materials. Based on crystallographic methods we 1 2 3 4 5 6 T. Usher* ; D. Hou ; J. S. Forrester ; N. Raengthon ; N. Triamnak ; D. Cann ; are able to calculate the macroscopic behaviour on a model based 1 2 K. L. Page ; J. L. Jones on the atomic scale. The results also showed the origin of the rise in properties towards the phase boundaries. Based on experimental 1. Oak Ridge National Lab, Chemical and Engineering Materials, USA data and simulations we were able to develop a model for functional 2. North Carolina State University, Materials Science and Engineering, USA electroceramics in the vicinity of phase boundaries. This contribu- 3. University of Leeds, School of Chemical and Process Engineering, tion gives insight into the method and a range of applications. United Kingdom 4. Chulalongkorn University, Department of Materials Science, Thailand 4:30 PM 5. Silpakorn University, Department of Materials Science and Engineering, (EAM-ELEC-S3-012-2018) Combined total scattering and first Thailand principles approach to understand structural disorder (Invited) 6. Oregon State Univ, School of Mechanical, Industrial, and Manufacturing 1 1 1 2 3 4 Engineering, USA S. M. Selbach* ; B. Jiang ; S. Skjærvø ; Q. Meier ; E. Bozin ; S. Billinge ; 5 2 1 3+ M. Feygenson ; N. Spaldin ; T. Grande Dielectrics based on BaTiO3 modified with Bi(M )O3 have been 1. NTNU Norwegian University of Science and Technology, Department og found to exhibit interesting and potentially useful dielectric and 3+ Materials Science and Engineering, Norway electronic properties. As the fraction of Bi(M )O3 increases to ~0.20, 2. ETH Zurich, Materials Theory, Switzerland the dielectric permittivity typically becomes temperature indepen- 3. Brookhaven National Laboratory, Condensed Matter Physics and dent over a wide range (0-200 °C). Many compositional variations of 3+ 3+ Materials Science Department, USA Bi(M )O3 induce this behavior, including M = Mg1/2Ti1/2, Zn1/2Ti1/2, 4. Columbia University, Department of Applied Physics and Applied Y, Sc, and Mg2/3Nb1/3. In this work, we present detailed structural Mathematics, USA investigations using BaTiO3–xBi(Zn1/2Ti1/2)O3 as a model system 5. Forschungszentrum Juelich, Germany to probe the short- and long-range structural origins of the anomalous permittivity found in these materials. A combination of high We study structural disorder in the ferroelectric perovskite resolution X-ray diffraction, neutron diffraction, and neutron pair Bi0.5K0.5TiO3 (BKT) by synchrotron total scattering, and the distribution functions (PDFs) reveal that near 25 °C, compositions improper ferroelectric hexagonal YMnO3 by spallation neutron total with x < 0.09 have a two-phase tetragonal and cubic structure. scattering. We combine small-box and large-box modelling of the For x > 0.09, the structure appears pseudocubic by diffraction. experimental pair distribution functions (PDF) with density func- However, analysis of neutron PDFs reveals the presence of local tional theory calculations (DFT) to derive models for the structural tetragonal distortions at length scales < 40 Å, indicating a short- disorder in these crystalline compounds. For BKT we find that K+ 3+ range polar structure akin to the polar nanoregions in Pb-based and Bi do not form long-range ordered structural configurations relaxors. Temperature-dependent X-ray PDFs evidence the on the A-site. The structure of BKT can be described as multiple persistence of these local distortions to 225 °C, revealing the likely regions with large local polarization, which partly cancel each other origin of the temperature-independent permittivity in BT-xBZT as on larger length scales. The structural phase transitions are diffuse local-scale distortions. without clear changes in the local structures. The ferroelectric phase transition of YMnO3 has been subject to debate, with a large range of reported TC values and controversy over the number of struc- ELECTRONICS DIV S4: Agile Design of tural transitions. Using high temperature spallation neutron total Electronic Materials: Aligned Computational scattering we find that both the local and average structure display anomalies consistent with increasing fluctuations in the order and Experimental Approaches parameter from ~800K to the TC of ~1250K. This local symmetry lowering persists into the paraelectric phase, constituting an uncon- Materials by Design: Computational/experimental ventional type of order-disorder transition. Emerging Strategies for Searching, Designing, and 5:00 PM Discovering New Electronic Materials (EAM-ELEC-S3-013-2018) Characterizing local atomic dynamics Room: Citrus B in real space and time (Invited) Session Chair: Venkatesh Botu, Corning Incorporated T. Egami*1 2:00 PM 1. University of Tennessee, Materials Science and Engineering, USA (EAM-ELEC-S4-001-2018) Learning from data to guide In non-crystalline materials and crystalline materials with strong experiments to find materials with targeted properties (Invited) disorder phonons have short lifetime, and are often localized. Thus it T. Lookman*1 is not easy to characterize atomic dynamics and relate it to physical 1. Los Alamos National Lab, Theoretical Division, USA properties. I discuss how recent advances in scattering techniques and instrumentation made it possible to determine local atomic There has been much interest in accelerating the discovery of new dynamics in real space and time, through the atomic dynamic materials. After reviewing how predictions from high throughput pair-density function (DyPDF) and the van Hove function, which calculations compare with those obtained using experimental data, can be directly determined by elastic and inelastic x-ray and neutron I will focus on how methods developed in the field of optimal scattering measurements. Examples include the local dynamics of experimental design can be used to guide experiments to find mate- relaxor ferroelectrics, liquid metals, superfluid helium and water. rials with targeted properties in as few experiments as possible. As examples I will use the prediction of new perovskites and the search for Barium Titanate based piezoeelctrics with relativey large electrostrains.

58 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

2:30 PM temperatures, calculated by the Monte Carlo method, are 780 and (EAM-ELEC-S4-002-2018) High-Throughput Prediction of 420 K. Both results indicate that the room-temperature QAH effect Two-Dimensional MX3 for Spintronics Applications can be realized on these systems. We also provide a possible exper- 1 1 1 1 1 1 imental realization of this system on the 2 graphane substrate. Our Y. Zhang ; M. Ashton ; J. T. Paul* ; J. Gabriel ; D. Gluhovic ; R. G. Hennig calculations predict the first room-temperature QAH insulator in 1. University of Florida, Material Science and Engineering, USA the realistic materials system. Funding: L.Z. was partly supported by Two-dimensional (2D) materials can exhibit unique electrical and the Laboratory Directed Research and Development Program of Oak magnetic properties which may be useful in several fields, including Ridge National Laboratory. Computing resources were provided by optics, electrochemistry, and catalysis. However, many theoretically the National Energy Research Scientific Computing Center. predicted 2D materials have not yet been synthesized due to a lack 4:00 PM of thermodynamic stability. In this study, we determine the crystal structure and stability of 27 2D transition metal tri-chalcogenide (EAM-ELEC-S4-005-2018) Autonomous phase mapping for the MX3 (M = Cr, Mn, Fe, Mo, Tc, Ru, W, Re, Os; X = S, Se, Te) by lab and the beamline (Invited) using density-functional theory calculation. For each compound, we A. Kusne*1; B. DeCost1; J. Hattrick-Simpers1; I. Takeuchi2 investigate 11 different 2D crystal structures that are based on the 1. National Institute of Standards and Technology, USA structures of known 2D MX3 materials. We predict that 6 of the 27 2. University of Maryland, USA compounds (CrS3, CrSe3,CrTe3,MnS3,MnSe3,MnTe3) have sufficiently low formation energies for experimental synthesis. Using The last few decades have seen significant advancements in mate- the HSE06 functional, we find that CrS3 and MnS3 are semiconduc- rials research tools, allowing researchers to rapidly synthesis and tors and the remaining compounds are metals. All but CrS3, CrSe3, characterize large numbers of samples - a major step toward high- CrTe3, MnSe3, and MnTe3 are ferromagnetic and exhibit large throughput materials discovery. Machine learning has been tasked magnetic moments. These preliminary findings suggest that these to aid in converting the collected materials property data into materials might be useful components for nanoelectronic and spin- actionable knowledge, and more recently it has been used to assist tronic devices. in experiment design. In this talk we demonstrate the next step in machine learning for materials research - an autonomous materials 2:45 PM measurement system. The software system controls X-ray diffraction (EAM-ELEC-S4-003-2018) Topological states and phonon measurement systems both in the lab and at the beamline to identify couplings in electronic materials under large strains (Invited) phase maps from composition spreads with a minimum number of 1 measurements. The algorithm also capitalizes on prior knowledge in Y. Chen* the form of physics theory and external databases, both theory-based 1. The University of Hong Kong, Department of Mechanical Engineering, and experiment-based, to more rapidly hone in on the optimal Hong Kong results. Materials of interest include Fe-Ga-Pd, TiO2-SnO2-ZnO, The IV-VI group binary compounds are promising for various and Mn-Ni-Ge. applications such as thermoelectrics and photovoltaics. The rock- 4:30 PM salt phases of IV-VI compounds SnTe and SnSe were found to exhibit topological states protected by crystal symmetries. In this (EAM-ELEC-S4-006-2018) Atomic and Electronic Structure in work, the effects of hydrostatic strain on the topological states of Amorphous InGaZnO4 IV-VI compounds have been thoroughly investigated combining D. Fast*1 evolutionary algorithms and density functional theory (DFT). 1. Oregon State University, Chemistry, USA Diamond anvil cell experiments have also been carried out to verify the theoretical predictions. On the other hand, the understanding of InGaZnO4 (IGZO) is an emerging oxide semiconductor that has the strain effects on the phonon-phonon interactions in graphene is received increasing interest for display technologies in recent years. still incomplete. It was found in experiments that graphene ruptures However, there is still much debate over the structural roots of the at a nominal strain of 0.225 at ambient temperature, whereas a much electronic properties in this material, both in terms of defects and smaller rupture strain was predicted from first-principles DFT the explicit roles of the various cations. In order to refine future iter- calculations because of a soft phonon mode. In this work, anhar- ations of this material and similar amorphous oxide semiconductors, monic force constants have been calculated from DFT for deeper a deeper understanding of the structure-property relationships in insight into the phonon couplings in graphene under strains. IGZO is necessary. This work utilizes both ab-initio work and x-ray total scattering experiments to characterize the structural motifs of 3:15 PM IGZO. Initial structures are generated using a molecular dynamics (EAM-ELEC-S4-004-2018) High-Temperature Quantum melt-quench procedure and then refined with reverse Monte Carlo Anomalous Hall Effect on Post-Transition-Metal-Decorated techniques to match the total scattering data. These models are Graphane analyzed in order to elucidate the bonding and coordination envi- 1 1 1 ronments present in this amorphous oxide. The density of states is L. Zhang* ; C. Park ; M. Yoon calculated using these refined structures to pinpoint the structural 1. Oak Ridge National Laboratory, Center for Nanophase Materials origins of the unique electronic states that give rise to the desirable Science, USA electronic properties of this material. Overall, this work is intended Quantum anomalous Hall (QAH) insulators are a highly promising to define a methodology for the study of structure-property relation- class of materials for spintronic devices and quantum computa- ships in amorphous oxides using IGZO as a commercially relevant tions because of their precise quantization nature, robust properties test case. against defects, and relatively low energy consumption for operation. To realize the QAH effect quantum spin Hall (QSH) insulators must be utilized, which requires transition metal doping or surface functionality control. Here, we propose a new way to introduce ferromagnetism to large-gap QSH insulators: we release the onsite magnetic momentum by increasing the lattice constants of stanene and germanene. If the lattice constant is increased to 9.5 Å, ab initio band structure calculations show that their spin–orbit coupling gaps are about 0.25 and 0.05 eV, respectively. Furthermore, the Curie *Denotes Presenter Electronic and Advanced Materials 2018 59 Abstracts

4:45 PM ELECTRONICS DIV S5: Ion-conducting (EAM-ELEC-S4-007-2018) Prediction of hybrid organic- inorganic elpasolite formation via convex hull phase diagram Ceramics analysis S. Xie*1; M. Sexton1; J. Xue1; S. R. Phillpot1; R. G. Hennig1 Cation Conducting Ceramics for Energy Storage 1. University of Florida, Materials Science and Engineering, USA Room: Cypress A/B Session Chairs: Hui Xiong, Boise State University; Erik Spoerke, Hybrid-perovskite materials have excellent photovoltaic proper- Sandia National Laboratories ties and are inexpensive to synthesize, providing a promising route towards meeting the ever-growing energy demand of the world. 2:00 PM The widespread use of the well-studied CH3NH3PbI3 perovskite (EAM-ELEC-S5-001-2018) Safe, High-Energy-Density, Solid- is hindered by instability and the toxicity of its lead component. State Li Batteries (Invited) We explore the thermodynamic stability of “double” perovskite E. D. Wachsman*1 structures with mixed metal ions [(CH3NH3)2BB’X6] to iden- 1. University of Maryland, USA tify new lead-free materials suitable for photovoltaic applications. Specifically, we construct the four-dimensional phase diagram We have developed transformational, and intrinsically safe, all-sol- and the convex hull of energy vs. composition for each chemical id-state Li-ion batteries (SSLiBs), by incorporating high conductivity system using density functional theory. We show that the lowest-en- garnet-type solid Li-ion electrolytes into tailored tri-layer micro- ergy structures and reaction energies identified by these convex structures, by low-cost solid oxide fuel cell (SOFC) fabrication hulls compare favorably with experimental synthesis results, and techniques to form electrode supported dense thin-film (~10μm) predict the formation of double perovskites more accurately than solid-state electrolytes. The microstrucurally tailored porous garnet Goldschmidt’s tolerance factor. scaffold support increases electrode/electrolyte interfacial area, overcoming the high impedance typical of planar geometry SSLiBs 5:00 PM -2 resulting in an area specific resistance (ASR) of only ~2 Ωcm at (EAM-ELEC-S4-008-2018) Computational Discovery of room temperature using Li-metal/garnet/Li-metal symmetric cells. Candidate Replacements for Pb in orthorhombic CH3NH3PbI3 for The unique garnet scaffold/electrolyte/scaffold structure further solar cell applications allows for charge/discharge of the Li-metal anode and cathode scaf- J. J. Gabriel*1; S. Xie1; K. Choudhary2; M. Sexton1; S. R. Phillpot1; J. Xue1; folds by pore-filling, thus providing high depth of discharge ability R. G. Hennig1 without mechanical cycling fatigue seen with typical electrodes. 1. University of Florida, Materials Science and Engineering, USA Moreover, these scalable multilayer ceramic fabrication techniques, 2. National Institute of Standards and Teechnology, USA without need for dry rooms or vacuum equipment, provide for dramatically reduced manufacturing cost. Fabrication of supported Due to the toxicity of lead, there is a compelling need to replace lead dense thin-film garnet electrolytes, their ability to cycle Li-metal at in the organic-inorganic hybrid perovskite CH3NH3PbI3 a high- high current densities with no dendrite formation, and results for performance photovoltaic material. We computationally investigate Li-metal anode/garnet-electrolyte based batteries with a number of 28 candidate materials by substituting Pb with elements exhibiting a different cathode chemistries will be presented. +2 oxidation state: from Group IVA: Si, Ge, and Sn; from the alkali earth elements: Be to Ba; from the transition metals: Ti to Zn, Pd to 2:30 PM Cd, Pt to Hg and from lanthanides: Ce, Sm, Nd, Yb, Tm. We screen (EAM-ELEC-S5-002-2018) Strain Effects on Ionic Transport in these 28 materials based on their Goldschmidt tolerance factor and Perovskite Oxides then use density functional theory calculations with the generalized R. Gao*1; A. Jain2; S. Pandya1; Y. Dong3; L. Dedon1; S. Saremi1; A. Luo1; gradient approximation (GGA) functional of PBEsol to identify H. Zhou3; T. Chen4; N. H. Perry4; D. Trinkle2; L. W. Martin1 candidate materials based on their band gap. We choose a band gap criterion of 0.1 to 3.2 eV which corresponds to the spectrum 1. University of California, Berkeley, Materials Science and Engineering, of solar radiation and also accounting for the underestimation of USA the bandgap in the PBEsol approximation. For the materials which 2. University of Illinois at Urbana-Champaign, Materials Science and pass these first two steps of screening, we use the recently developed Engineering, USA meta-GGA functional SCAN and the hybrid functional HSE06 to 3. Argonne National Lab, X-ray Science Division, Advanced Photon Source, characterize their band gap, optical absorption spectrum, and effec- USA tive mass tensor and hence identify candidate replacements for Pb 4. Kyushu University, International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Japan in CH3NH3PbI3. We conclude that several materials from Group IVA, the alkali earth metals, and transition elements are promising Epitaxial strain has long been suggested as a promising strategy to replacements of Pb. enhance oxygen ion conduction in perovskite oxides. However, there has been limited understanding of the correlation between oxygen ion diffusion and strain-induced structural changes in strongly- correlated systems. In this work, epitaxial strain (from -1.1% to +0.79%) is applied by growing 100 nm model perovskite oxygen

ion conducting system La0.9Sr0.1Ga0.9Mg0.05O3-δ (LSGM) thin films on various perovskite substrates with pulsed-laser deposition. Both laboratory and synchrotron X-ray diffraction studies reveal that the LSGM unit cell volume monotonically increases upon transitioning from compressive to tensile strain, while the octahedral rotation is strongest at zero strain but is largely quenched at both compressive and tensile strains. Further electrical studies revealed that the ionic conduction increases by one order of magnitude from compressive to tensile strain, while the ionic migration barriers under different strain states were determined to be 0.74 eV (-1.10%), 0.74 eV (-1.05%), 0.60 eV (+0.1%), and 0.75 eV (+0.79%), respectively. Our

60 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts results reveal that, strain can impose a dramatic change on ionic weakening its interlayer electrostatic forces. Exfoliation of LCO conductivity and migration barriers in perovskite materials, which is typically completed in a two-step, wet-chemical, ionic intercala- are likely correlated to both unit cell volume and octahedral rotation tion and replacement method. This presentation is focused on the effects. It is further suggested that larger unit cell and stronger octa- quantification of defects and off-stoichiometry during the first step hedral rotations are preferred. of the reaction which uses acid to replace Li-ions with protons. This includes dissolution (28%), vacancies (Li-site 39%, Co-site 22%, 2:45 PM O-site 18%), and a change in Co oxidation state (3.46), coordination, (EAM-ELEC-S5-003-2018) Fabrication and excellent Li+ and surface ligands, and will be covered in detail. Defect generation conductivity of a novel NASICON-type solid electrolyte will also be discussed in terms of processing parameters such as acid S. Kumar*1; T. Pareek1; S. Dwivedi1; A. Yadav1; A. Verma1; S. Sen1 molarity, treatment duration, and loading content. The presence of 1. Indian Institute of Technology Indore, Metallurgy Engineering and atomically thin CoO2 nanosheets, as confirmed by AFM and TEM Materials Science, India characterization, will be shown and is realized in the second step of the reaction using a bulky amine to expand the interlayer spacing Safety issues associated with the high flammability and volatility of and promote exfoliation. organic electrolytes used in commercial rechargeable lithium-ion batteries has led to significant attention to ceramic-based solid Mechanisms for Ion Transport electrolytes. In this work, LiZrSn(PO4)3 (LZSP) ceramics were fabricated via a sol-gel route. Rietveld refinement of synchrotron X-ray Room: Cypress A/B diffraction data confirmed the room temperature crystal structure Session Chairs: Hui Xiong, Boise State University; Miaofang Chi, of LiZrSn(PO4)3 as rhombohedral (R-3c space group). The Zr 3d, Oak Ridge National Lab Sn 3d, P 2p, and O 1s, core level X-ray photoelectron spectra (XPS) associated with different valence states on the LZSP sample were 4:00 PM deconvoluted. Surface morphology, densification, and the ionic (EAM-ELEC-S5-006-2018) Towards New All Solid State Li and conductivity of ceramics sintered at various temperatures were Na Batteries: Glass the Enabling Material (Invited) investigated. LZSP ceramics sintered at 1273 K exhibited an excel- S. W. Martin*1 -4 -1 lent room temperature ionic conductivity of about 10 Scm and 1. Iowa State University, Materials Science & Engineering, USA associated activation energy ~ 0.39 eV in the temperature range of 300 – 500 K. DC polarization study confirmed the conductivity of Li batteries are fire and explosion hazards. They also operate at 10 LZSP ceramics as predominantly ionic. Distinct relaxations observed times less energy density than theoretically possible. The first of in dielectric and modulus formalisms and the temperature depen- these problems is caused by the flammable liquid electrolyte used in dence thereof are also discussed. their construction that can spontaneously ignite or explode if lithium ion batteries are charged incorrectly, stored in hot conditions, or 3:00 PM discharged too rapidly. The second of these problems is caused by (EAM-ELEC-S5-004-2018) Understanding Electrochemical and the fact that to give these batteries the little safety they do have, they

Structural Behaviors of Irradiation Induced Defects in TiO2 must use graphitic carbon that reduces the amount of lithium that K. A. Smith*1; A. Savva1; Y. Wang2; D. Su3; S. Hwang3; J. Wharry4; H. Xiong1 can be stored to 10% of the theoretical value. In spite of these two critical problems, lithium batteries remain about the only choice 1. Boise State University, Material Science and Engineering, USA manufacturers have to store electrical energy for portable electronics 2. Los Alamos National Laboratory, Ion Beam Materials Laboratory, USA and automobile propulsion. In our research ISU, we are working to 3. Brookhaven National Laboratory, Center for Functional Nanomaterials, solve these two critical problems and at the same time make lithium USA and sodium batteries that are cheaper and can be charged much 4. Purdue University, Nuclear Engineering, USA faster. The core break through that has led to this possibility is the Ion irradiation is known to produce high concentration of defects discovery of new solid electrolytes that conduct lithium and sodium in materials. Recent studies have indicated enhanced electrochem- ions through the battery more safely and faster than the flammable ical charge storage in electrodes used for rechargeable metal-ion liquid electrolytes used to day. In this talk, I will describe our recent batteries that contain intentional structural defects. In this study, we research that has led to the break through achievements of our investigate the fundamental effects of irradiation on single crystal research group in this area. and nanostructured TiO2 to understand how it may alter the oxide structure, which in turn affects its electrochemical charge storage 4:30 PM properties when used as an electrode in Li-ion batteries. Specifically, (EAM-ELEC-S5-007-2018) Microscopic Insights into the influence of irradiation on the structural and electrochem- Conductivity and Stability of Solid Electrolyte Interface (Invited) 1 2 1 ical behaviors of both amorphous and anatase polycrystalline TiO2 M. Chi* ; J. Sakamoto ; N. Dudney nanotubes, as well as single crystal rutile substrates will be discussed. 1. Oak Ridge National Lab, Materials Science and Technology Division, USA 3:15 PM 2. University of Michigan, USA (EAM-ELEC-S5-005-2018) Compositional Changes of Chemically Exfoliated Lithium Cobalt Oxide New solid electrolyte materials were developed recently that demon- K. G. Pachuta*1; A. Sehirlioglu1; E. Pentzer2 strated high conductivity. However, unexpectedly high resistivity from electrolyte-lithium interfaces is often observed and became one 1. Case Western Reserve University, Materials Science and Engineering, USA of the major limitations in realizing the practical application of these 2. Case Western Reserve University, Chemistry, USA materials. Experimentally probing these interfaces is challenging Layered transition metal oxides have a variety of applications due and the exact origins are under debate. Here, in situ scanning to their intrinsic properties ranging from metallic to wide-gap transmission electron microscopy (STEM) and electron energy insulating. When isolating into atomic layers, these expansive loss spectroscopy are used to study the interfaces between lithium properties can be utilized along with quantum confinement of two- metal and solid electrolytes, including Al-Li7La3Zr2O12 (LLZO) and dimensional structures for various applications such as energy LIPON. At the LLZO-lithium interface, the formation of an ultra- generation and storage, catalysis, sensing, optoelectronics, and thin, self-limiting layer was discovered, which serves as a passivation more. Layered metal oxide structures, such as lithium cobalt oxide layer that stabilizes the interface. An obvious chemical reaction

(LiCoO2, LCO), can be exfoliated into atomically thin layers by accompanied with volume expansion occurs immediately upon the

*Denotes Presenter Electronic and Advanced Materials 2018 61 Abstracts contact of LIPON and Li, forming an interphase layer that is mainly 5:30 PM composed of binary oxides. The nature and the dynamics of this (EAM-ELEC-S5-010-2018) Effect of thickness on epitaxial growth interphase layer will be discussed in the presentation. While chem- and transport properties of solid electrolyte LiLaTiO3 thin film ical reactions and phase transformations can be well characterized fabricated by pulsed laser deposition by STEM, a grant challenge in studying these interfaces is to probe 1 1 E. Farghadany* ; A. Sehirlioglu local ion diffusivity. A new TEM technique that can potentially map local ion diffusion will be introduced. 1. Case Western Reserve University, Materials Science and Engineering, USA 5:00 PM All-solid-state batteries could offer significant advantages compared (EAM-ELEC-S5-008-2018) SIMS Study of Oxygen Diffusion in to the conventional Li-ion batteries, such as improved safety, Monoclinic HfO2 absence of leakage and shorting related issues. Among the oxide 1 1 M. P. Müller* ; R. A. De Souza solid electrolytes, perovskite-based Li3xLa2/3_xTiO3 (LLTO) has been 1. RWTH Aachen University, Institute for Physical Chemistry, Germany extensively studied due to its high lithium ion conductivity at room temperature (max at 10-3 S.cm-1 for x=0.11). However, LLTO has a Research on hafnia and zirconia has received a boost in the last two number of issues as a solid electrolyte, such as instability against Li decades, mainly because of their electrical properties. As materials metal and reduced ionic conductivity due to the grain boundaries. with high dielectric permittance and a wide band-gap, they can Epitaxialy oriented LLTO film, would allow Li to move anisotrop- replace SiO2 in metal-oxide semiconductor devices. A key part of ically and it would also minimize the adverse contribution of grain producing such devices is the annealing process, involving defect boundary to total conduction. In the present study, we have success- and oxygen migration through the device. While oxygen diffusion fully grown single crystal LLTO films on SrTiO3 substrates. The in solid solutions based on ZrO2 has been investigated in great detail, growth quality is monitored with RHEED as a function of deposition diffusion in monoclinic HfO2 has been largely neglected. The diffu- parameters. The quality of interface, surface of the film, and epitaxy sion of oxygen in dense ceramics of monoclinic HfO2 was studied 18 16 as well as compositional changes will be presented following analysis by means of ( O/ O) isotope exchange annealing and subsequent of high resolution XRD, X-ray Reflectivity and AFM techniques. In determination of the isotope depth profiles by Secondary Ion Mass order to enhance the conductance of the films, also growth of super- Spectrometry (SIMS). Anneals were performed in the tempera- lattice structures of LLTO/STO will be presented. ture range 573 ≤ T [K] ≤ 973 at an oxygen partial pressure of pO2 = 200 mbar. All measured isotope profiles exhibited two features: the first feature, closer to the surface, was attributed to ELECTRONICS DIV S8: Multifunctional slow oxygen diffusion in an impurity silicate phase; the second Nanocomposites feature, deeper in the sample, was attributed to oxygen diffusion in a homogeneous bulk phase. The activation enthalpy of oxygen tracer diffusion in bulk HfO2 was found to be ΔHD*≈ 0.5 eV. Strain Effect Room: Orange D 5:15 PM Session Chair: Rui Wu, University of Cambridge (EAM-ELEC-S5-009-2018) Electrical conductivity and 2:00 PM microstructure in sintered Li4Ti5O12 anodes for structural batteries (EAM-ELEC-S8-014-2018) Strain control of oxygen exchange W. Huddleston*1; F. Dynys2; A. Sehirlioglu1 kinetics in Ruddlesden-Popper oxides (Invited) 1 1. Case Western Reserve University, Department of Materials Science and H. Lee* Engineering, USA 1. Oak Ridge National Lab, USA

2. NASA Glenn Research Center, USA Functional defects, such as oxygen vacancies, in perovskite oxides In this study, all-solid-state structural lithium-ion batteries, a play a central role in the performance of quantum materials. type of load bearing electrochemical energy storage that provides We have explored strain-mediated oxygen vacancy formation and systems-level weight savings, is being pursued for the realization of migration in strontium cobaltite “oxygen sponges” (SrCoO3−δ) and inherently safe next generation hybrid-electric and all-electric green Ruddlesden-Popper phase Sr-doped La2CuO4. From these materials, aerospace propulsion systems. To improve electrical conductivity we have found unanimously that the oxygen vacancy activation and of strain free but insulating Li4Ti5O12 anode material, this study oxygen ion conduction are very sensitive to the sign and magni- explored doping to increase electronic charge carrier density and tude of epitaxial strain. Density functional theory calculations for processing of composites with addition of metallic current collec- SrCoO3−δ confirm that the activation energy barrier for oxygen diffu- tors. Processing with Ta2O5 dopant and additions of metallic copper, sion can be reduced by ~30% under only 2% tensile strain, whereas nickel, and chromium were explored. These modifications were it is increased for compressive strain. In case of doped La2CuO4, the characterized in relationship to the densification and microstruc- oxygen non-stoichiometry commonly reported for these strained tural development of sintered Li4Ti5O12 across processing variables cuprates is mediated by the strain-modified surface exchange to achieve multifunctional design goals of high fracture strength and kinetics, rather than reduced thermodynamic oxygen formation electronic conductivity. AC impedance spectroscopy measurements energies for one strain state versus another. Remarkably, tensile- showed significant improvements in decreasing electrical resistivity strained LSCO shows nearly an order of magnitude faster oxygen of 1x107Ωcm for the unmodified material down to 1.2x103Ωcm for exchange rate than a compressively-strained film, revealing a strong 2 2 forming gas treatment, 2.4x10 Ωcm for Ta2O5 doping, 6x10 Ωcm contrast in the time scales required to modify oxygen stoichiom- and 43 Ωcm for copper and nickel addition as a composite, respec- etry. In this talk, I will present approaches to strain engineering in tively. Doping with Ta2O5 promoted grain growth and an observed epitaxial multivalent transition metal oxides synthesized by pulsed CTE mismatch between current collection phases and ceramic laser epitaxy in order to control the oxygen vacancy concentration matrix resulted in suppressed densification with addition of copper and improve oxygen ion conduction by epitaxial strain. and nickel.

62 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

2:30 PM modifies the strongly crystallographic structure of the BiFeO3 layer, (EAM-ELEC-S8-015-2018) Enhanced magnetic properties in driving the material from the ferroelectric ground state into two microstructured manganites (Invited) distinct antiferroelectric states, including one not observed previ- 1 2 1 1 ously in (doped) BiFeO films. Moreover, neutron diffraction results A. Biswas* ; H. Jeen ; I. Kwak ; D. Grant 3 demonstrate an unusual magnetic field dependence of the expected 1. University of Florida, Physics, USA G-type antiferromagnetic structure coincident with this antiferro- 2. Pusan National University, Physics, Republic of Korea electric instability. Combined our results demonstrate the ability of

Hole-doped manganites such as La1-xSrxMnO3 (LSMO) are prom- interfacial electric fields to modify the crystal symmetry and in turn ising candidate materials for magnetic memories, logic devices, the electronic and magnetic properties of multiferroic materials. and sensors since they possess high spin polarization and display 4:30 PM colossal magnetoresistance. However, these materials have low Curie temperatures (less than 400 K) and magnetic anisotropy (EAM-ELEC-S8-018-2018) Room-temperature relaxor (~ 104 erg/cm3) which has hindered any realistic applications. ferroelectricity and photovoltaic effects in SnTiO3/Si thin film In this presentation, I will show that a small amount of anisotropic heterostructures (Invited) strain is sufficient to produce large uniaxial magnetic anisot- S. Hong*3; R. Agarwal4; Y. Sharma1; S. Chang5; C. Sohn1; K. Pitike2; ropy (~106 erg/cm3) due to phase competition in the manganite S. Nakhmanson2; C. Takoudis5; H. Lee1; J. F. Scott6; R. Katiyar4 (La1-yPry)1-xCaxMnO3 (LPCMO). In thin films of LPCMO grown on 1. Oak Ridge National Lab, Materials Science and Technology Division, (110) NdGaO3 using pulsed laser deposition, the combined effect of USA magnetic anisotropy and phase competition leads to a single domain 2. University of Connecticut, Materials Science and Engineering, USA to multidomain transition in this chemically homogeneous material. 3. Korea Advanced Institute of Science and Engineering (KAIST), Materials When these thin films are patterned into microstructure arrays, the Science and Engineering, Republic of Korea magnetic coercive field is enhanced by almost a factor of five. It may 4. University of Puerto-Rico, Department of Physics and Institute for also be possible to tune the magnetic coercive field of these micro- Functional Nanomaterials, USA structures with an electric field. 5. University of Illinois at Chicago, Department of Chemical Engineering, USA 3:00 PM 6. University of St. Andrews, School of Physics and Astronomy, (EAM-ELEC-S8-016-2018) Nanoscale Strain and Doping United Kingdom

Modulation of Magnetic Anisotropy in (La,Sr)MnO3 Nanostructures and Heterostructures (Invited) Tin titanate (SnTiO3) has been notoriously impossible to prepare 1 as a thin-film ferroelectric, probably because high-temperature X. Hong* annealing converts much of the Sn+2 to Sn+4. Here we show two 1. University of Nebraska-Lincoln, Physics and Astronomy, USA things: First, that perovskite phase SnTiO3 can be prepared by Originating from spin-orbit coupling, the magnetocrystalline anisot- ALD directly onto p-type Si substrates; and second, that these films ropy (MCA) in strongly correlated oxides is highly susceptible to exhibit ferroelectric switching at room temperature, with the p-type the change of orbital occupancy, which is closely entangled with the Si acting as electrodes. These films showed well-saturated, square 2 charge and lattice degrees of freedom. In this talk, I will discuss our and repeatable hysteresis loops of 3.1 μC/cm remnant polarization recent efforts in understanding and controlling MCA in epitaxial at room temperature, as detected by out-of-plane polarization versus

(La,Sr)MnO3 (LSMO) nanostructures and hetero-interfaces. By electric field (P-E) and field cycling measurements. This is a new creating nanoscale periodic depth modulation in ultrathin LSMO lead-free room-temperature ferroelectric oxide of potential device films, we have achieved a 50-fold enhancement of the MCA energy application. density, which is attributed to a non-equilibrium strain distribu- 5:00 PM tion established in the nanostructures. We have also modulated (EAM-ELEC-S8-019-2018) Permanent ferroelectric retention MCA in Pb(Zr,Ti)O3/LSMO heterostructures through polarization switching, and compared the results with the doping effect predicted of BiFeO3 mesocrystal in a BiFeO3-CoFe2O4 nanocomposite by first-principles density functional calculations. Our work points (Invited) to effective routes for functional design of the magnetic properties Q. He*1 of strongly correlated oxides, paving the path for their application in 1. Durham University, Physics, United Kingdom nanoelectronic and spintronic applications. Non-volatile electronic devices based on magnetoelectric multiferroics have triggered new possibilities of outperforming conventional Ferroelectricity devices for applications. However, ferroelectric reliability issues, Room: Orange D such as imprint, retention and fatigue, must be solved before Session Chair: Robert Green, University of Saskatchewan the realization of practical devices. In this talk, I will show you a model system, a self-assembled BiFeO mesocrystal embedded in a 4:00 PM 3 CoFe2O4 matrix, to utilize the elastic energy as a key parameter to (EAM-ELEC-S8-012-2018) Phase Coexistence in Multiferroic solve the ferroelectric retention problem of the multiferroic BiFeO3, BiFeO3-based Superlattices (Invited) suggesting a new approach to overcome the failure of ferroelectric J. Mundy*1 retention. The intimate contact between the mesocrystal and matrix 1. Harvard University, USA material provides a strong structural coupling. This elastic energy term can be exploited to improve the ferroelectric retention since

Advances in thin-film deposition have enabled materials to be ratio- the ferroelectric switching of BiFeO3 typically involves an elastic nally designed at the atomic-scale to stabilize emergent phenomena. deformation. The achievement of an improvement in retention to

In particular, ferroelectric and ferromagnetic phases can be strongly a great extent in BiFeO3 can open up a new avenue for ferroelec- modified in the ultra-thin film geometry due to applied strain from tric retention studies and the possible applications in electric-field the substrate, size effects of the material and electronic charges controllable spintronic memory and logic devices. induced at the interfaces. Here we construct superlattices based on the prototypical multiferroic material, BiFeO3, and an adjacent dielectric layer. The strong depolarizing fields at the interface

*Denotes Presenter Electronic and Advanced Materials 2018 63 Abstracts

5:30 PM Cm) to orthorhombic Amm2 to M (Pm) and, finally, to two-phase (EAM-ELEC-S8-020-2018) Complication of ferroelectricity to M+tetragonal (Pm+P4mm). Polarization rotation is clearly captured enhance electrostrain (Invited) in both Cm and Pm monoclinic phases and can be an important 1 mechanism in ferroelectric ceramics. We will acknowledge many S. Choi* groups that collaborated on this topic during the talk. 1. Pohang University of Science and Technology(POSTECH), Materials Science & Engineering, Republic of Korea 2:30 PM

Properties of new functional materials strongly depend on the (EAM-ELEC-S13-025-2018) Correlating local chemistry with composition and atomic structure down to the level of single atoms, local structure in relaxor ferroelectrics and thus characterization at the atomic scale has been a key tech- M. J. Cabral*1; S. Zhang2; B. Reich3; E. C. Dickey1; J. LeBeau1 nology in materials science. We previously visualized that the 1. North Carolina State University, Materials Science and Engineering, USA polarization was largely enhanced in the polar core – nonpolar shell 2. University of Wollongong, Institute for Superconducting & Electronic model wherein electric field-induced strain was also improved. Materials, Australia Therefore, the propagation of polarization can be promoted by 3. North Carolina State University, Department of Statistics, USA the mixture of polar and nonpolar phases; or by using the nanocomposite materials embedding the ferroelectric nanoparticles, Relaxor ferroelectrics are an important class of materials whose each of which exhibits the flexible single domain. As polarization properties are driven by nanoscale polar order. Despite decades of configuration at the interface between polar and nonpolar phases research, the governing mechanism that results in relaxor ferroelec- in nanocomposite have a completely behave different with that tric behavior is still unknown to researchers. Although it is believed of interior domains, peculiar types of polarization configuration, that local competition between composition/charge ordering such as nanoscale rotational vortices, can be dominant in the nano- contributes to the formation of nanoscale domains known as “polar metric dimension, where the large strain effect should be necessarily nanoregions” (PNRs), the chemical origin of these domains have considered. We utilize atomic scale STEM to understand the local not been studied extensively. Here, we apply precise and accurate polarization giving rise to atomic displacement and also in-situ aberration-corrected scanning transmission electron microscopy TEM technique to dynamically observe the polarization by biasing (STEM) in order to probe atom column specific, picometer scale the electric field or mechanical stress. Herein we emphasize that displacements in prototypical relaxor lead magnesium niobate the coherent interface between polar and non-polar phases is a key (PMN). Combined with the chemical sensitivity of high angle factor for understanding the enhanced piezoelectric properties of the annular dark-field imaging (HAADF), we relate local chemistry to composite. the local structure of PMN. In this talk, we provide a study of local polarization and its relation with local chemistry along multiple zone axes in PMN. We apply advanced spatial statistics in order ELECTRONICS DIV S13: Advanced to elucidate possible correlation between chemistry and structure Electronic Materials: Processing, Structure, in these complex materials. Combining experiment with STEM image simulation, we are able to provide direct correlations between Properties, and Applications compositional disorder and local polarization in these complex relaxor ferroelectric materials. Characterization of Materials I: Crystal Structure 2:45 PM Room: Orange C (EAM-ELEC-S13-026-2018) In situ TEM study of polarization Session Chairs: Jacob Jones, North Carolina State University; fatigue in a BZT-BCT ceramic Zhongming Fan, Iowa State University Z. Fan*1; X. Tan1 2:00 PM 1. Iowa State University, USA (EAM-ELEC-S13-024-2018) Polarization rotation and field- In situ transmission electron microscopy (TEM) is employed to induced phase transitions in ferroelectric ceramics (Invited) study the domain morphology evolution during polarization fatigue J. L. Jones*1; D. Hou1; C. Zhao1 in the 0.5Ba(Zr0.2Ti0.8)O3–0.5(Ba0.7Ca0.3)TiO3 (BZT–BCT) ceramic. 1. North Carolina State University, Dept. of Materials Science & During the very first application of electric field, the multiple Engineering, USA domains in the grains at the virgin state are observed to transform

into a large domain at an intermediate level of electric field, which The rotation of spontaneous polarization (P ) within ferroelectrics s has been suggested to be the origin of the ceramic’s outstanding can lead to extraordinary piezoelectric properties and is associated piezoelectric properties. This single domain state is gradually with the monoclinic (M) cell, in which P can potentially rotate with s disrupted and the domain wall mobility is progressively suppressed the lattice parameter β. This possibility of polarization rotation has during the electric cycling. In the fatigue tests under unipolar cyclic been known since the work of Park and Shrout (1997) and then fields, domain growth is directly observed to be blocked by the accu- explained theoretically by Fu and Cohen (2000). While significant mulated defects and, consequently the whole grain which contains work on polarization rotation in single crystals has occurred since, large lamellar domains in the virgin state is gradually occupied by there are fewer studies on the possible existence of polarization rota- fragmented domains and defect clusters. In the bipolar fatigue tests, tion in ferroelectric ceramics. One reason for this may be that sharp various fatigue phenomena in a number of grains are recorded, from inflections in responses are not observed from ceramics, possibly which the fatigue resistance is found to correlate with the revers- due to grain-orientation averaging. Here, we report in situ X-ray ibility of the multiple ↔ single domain transformation. Additionally, scattering studies of (1-x)Pb(Mg Nb )O -xPbTiO (PMN-xPT) 1/3 2/3 3 3 a systematic investigation of field amplitude dependence of bipolar and Pb(Zr,Ti)O ferroelectric ceramics during application of fields. 3 fatigue behavior is conducted. Distinguishable domain evolutions Both Bragg diffraction and Pair Distribution Functions (PDFs) are during electric cycling at two field amplitudes indicate distinct analyzed. Both materials show polarization rotation. In PMN-30PT, polarization fatigue behaviors. e.g., field-induced phase transitions occur from M (space group

64 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

3:00 PM Advanced Electronic Materials III: Piezoelectric (EAM-ELEC-S13-027-2018) In-situ Piezoelectric Response Crystals Measurements of Lead-free, Bismuth-based, Piezoelectric Thin Room: Orange C Films Session Chairs: Qiang Li, Tsinghua University; Andrew Bell, 1 1 2 A. Fox* ; B. Gibbons ; H. Funakubo University of Leeds 1. Oregon State University, MIME, USA 2. Tokyo Institute of Technology, Japan 4:00 PM (EAM-ELEC-S13-029-2018) Domain configuration evolution in There is a pressing need to discover and understand the behavior of PMN-PT single crystals near MPB under a radial poling environmentally benign, non-toxic, and sustainable replacements field (Invited) for lead-based materials in all applications. Within piezoelec- 1 1 1 1 tric applications, one class of materials that shows great promise Q. Li* ; Y. Zhou ; C. XU ; Q. Yan are those which are based on bismuth sodium titanate (BNT). 1. Tsinghua University, Department of Chemistry, China

However, in thin film embodiments, properties and related mech- Relaxor-based ferroelectric single crystals of (1-x)Pb(Mg Nb ) anisms do not appear to correspond to their bulk counterparts. 1/3 2/3 O3-xPbTiO3 (PMN-xPT) with the compositions close to morpho- For example, in 80Bi0.5Na0.5TiO3-20Bi0.5K0.5TiO3 and 72.5(Bi0.5Na0.5) tropic phase boundary (MPB), are under extensive investigations for TiO3 - 22.5(Bi0.5K0.5)TiO3 - 5Bi(Mg0.5Ti0.5)O3 thin films, a non-ergodic its extraordinarily high electromechanical coupling factor (k >0.90) and ergodic system in bulk embodiments, the piezoelectric response 33 and piezoelectric property (d33>2000 pC/N). However, exploring the does not exhibit the same enhanced behavior, and the response is relationships between its structure and high piezoelectric response typical of a normal ferroelectric rather than a relaxor. To be success- has always been an extremely difficult, but irresistible project in past fully integrated as thin films for microelectronic applications, the two decades. Radial electric field induced periodic polarization rota- fundamental shape-change effect in these new materials needs to tion Pb(Mg1/3Nb2/3)O3-0.34PbTiO3 (PMN-0.34PT) single crystals be understood. In-situ measurements of crystal structure of 400 nm has been investigated by in-situ polarized light microscope (PLM). thick films via 2D X-ray diffraction under applied field have revealed The domain structure evolutions could be confirmed based on that thin film embodiments undergo an irreversible structural optical extinction rules and the permissible domain configura- change under applied field and resultant strain is almost entirely due tions when polled under a special-designed radial applied field. to intrinsic effects. These measurements have begun to shed light on The phase transition sequences of poled [100]- and [011]-oriented the differences between bulk and thin film BNT-based ceramics and PMN-0.34PT are carefully measured upon heating, respectively. thin films. The phase transition sequences suggest that the phase stability of 3:15 PM PMN-0.34PT crystals depends on not only the magnitude, but also the orientation of applied electric field. The radial electric field can (EAM-ELEC-S13-028-2018) Thin film stress in piezoelectrics for be served as a general strategy to explore the polarization rota- adjustable optics tion process and domain structure evolution in ferroelectric single 2 3 3 4 5 5 J. Walker* ; T. Liu ; M. Tendulkar ; D. N. Burrows ; C. DeRoo ; E. Hertz ; crystals. V. Cotroneo5; P. Reid5; E. D. Schwarts5; T. Jackson3; S. E. Trolier-McKinstry2 2. Pennsylvania State University, Materials Research Institute, USA 4:30 PM 3. Pennsylvania State University, Electrical Engineering, USA (EAM-ELEC-S13-030-2018) Low Temperature Properties of 4. Pennsylvania State University, Astronomy and Astrophysics, USA Ferroelectric and Relaxor Materials (Invited) 5. Harvard University, Harvard Smithsonian Center for Astrophysics, USA A. J. Bell*1

Piezoelectric thin films are being developed for adjustable x-ray 1. University of Leeds, School of Chemical and Process Engineering, optics, which are x-ray mirrors that can be figure-corrected post United Kingdom manufacture to achieve high angular resolution. This application The discovery of the large, low temperature (~100K) dielectric relax- requires sputter deposited thin film piezoelectric actuators on the ation in morphotropic phase boundary (MPB) compositions of convex side, and Cr/Ir reflective layers on the concave side of curved Pb(Mg1/2Nb2/3)O3-PbTiO3 (PMN-PT) single crystals has prompted glass substrates. Balancing the stress on each side of the mirror is a revision of the origins of the large piezoelectric activity in these critical for minimizing mirror distortion and thus understanding materials, as the polarization rotation mechanism proposed to the factors contributing to thin film stress is critical. The stress in explain giant piezoelectric effects had not previously been consid- Ti/Pt/Pb(Zr0.52Ti0.48)0.99Nb0.01O3 (PZT)/Pt multilayers and Cr/Ir layers ered to be a temperature activated process. Here we present new was studied and the influence of substrate curvature was assessed. cryogenic data on a number of materials including Pb(Mg Nb ) Crystallization temperature (550C or 650C) was the most influen- 1/2 2/3 O3-based crystals and ceramics, plus classical materials (PZT, tial factor on stress magnitude; layer thickness was controlled the BaTIO ). The data are compared to the possible models of enhanced µ 3 total integrated stress (~260 MPa x m). Non-uniform film thick- piezoelectricity and dielectric relaxation including polarization rota- ness ranged from 9% to 20% depending on the substrate curvature tion and heterophase fluctuations, in order to shed new light on the for films deposited with a conventional magnetron sputter source. phenomena in PMN-PT. The thickness non-uniformity was the largest contributor to stress non-uniformity. 5:00 PM (EAM-ELEC-S13-031-2018) High-Temperature Solution

Growth and Characterization of (1-x)PbTiO3-xBi(Zn2/3Nb1/3)O3 Piezo-/ferroelectric Single Crystals A. Paterson*1; J. Zhao2; Z. Liu2; X. Wu2; W. Ren2; Z. Ye1 1. Simon Fraser University, Canada 2. Xi’an Jiaotong University, China

Piezoelectric and ferroelectric materials form an important class of functional materials that may be used as electromechanical trans-

ducers. PbTiO3-Bi(Me’Me”)O3 solid solutions have been studied because of their high Curie temperatures (TC) in order to extend

*Denotes Presenter Electronic and Advanced Materials 2018 65 Abstracts the operating temperature range for potential applications. To is presented and explained based on atomic bonds mismatch at the this end, novel ferroelectric single crystals of the (1-x)PbTiO3- AlN film /Al foil interface. xBi(Zn2/3Nb1/3)O3 (PT-BZN) solid solution were successfully grown by the high-temperature solution growth (HTSG) method. The 5:45 PM dielectric permittivity and optical domain structures were charac- (EAM-ELEC-S13-034-2018) Combinatorial studies on the effect terized by dielectric measurements and polarized light microscopy, of boron addition to the aluminum-scandium nitride system respectively, as a function of temperature, revealing a first-order K. R. Talley*1; G. L. Brennecka1; S. Manna1; A. Zakutayev2; C. Packard1; 1 1 ferroelectric-paraelectric phase transition at a TC of 436 ± 2 °C. C. Ciobanu ; Y. Chen Based on the TC, the average composition of the crystal platelet was 1. Colorado School of Mines, Metallurgical Materials and Engineering, USA estimated to be 0.58PT-0.42BZN. Piezoresponse force microscopy 2. National Renewable Energy Laboratory, USA measurements of the phase and amplitude as a function of voltage reveal the complex polar domain structure and demonstrate the The aluminum-scandium nitride material system has been the atten- ferroelectric switching behaviour of these materials. These results tion of significant focus for its promise of improved performance in suggest that the PT-BZN single crystals form a new family of high wireless bandpass filter devices. Limitations to the aluminum-scan-

TC piezo-/ferroelectric materials which are potentially useful for the dium nitride systems adoption include the reduction in material fabrication of electromechanical transducers for high-temperature stiffness, reduction in film orientation, and the cost of scandium applications. metal. This study investigates the addition of boron to the alloy system as to improve each of these limitations. Boron nitride is 5:15 PM known as a very hard material and is hypothesized to improve the (EAM-ELEC-S13-032-2018) Ferroic and Multiferroic Behavior in mechanical properties. Boron is smaller in size than aluminum

Fe doped BaTiO3 single crystals and should compensate the strain induced by the larger scandium M. Staruch*1; M. Cain2; P. Thompson3; P. Finkel1 atoms, improving the crystal quality. Boron is also cheaper to produce, which can lower the cost to produce these films in micro 1. U.S. Naval Research Laboratory, USA electromechanical systems. Thin film combinatorial synthesis and 2. Queen Mary University of London, United Kingdom characterization was used to investigate the Al Sc B N system. 3. European Synchrotron Radiation Facility, France 1-x-y x y Here we present the calculated structural, piezoelectric, mechanical,

Single crystals of BaTiO3 (BTO) that have been doped at the titanium and electrical properties and the dependence on the composition site with Fe3+ or Mn3+ have previously been shown to demonstrate of the material, along with initial observations from experimental large and recoverable electrostrain of up to 0.8 % that is thought to synthesis. be due to the alignment of defects (i.e. O2- vacancies) with the crystallographic symmetry in the ferroelectric state when the samples are aged.[1,2] This results in a restoring force where the ferroelectric domains favour alignment with the defect dipoles, giving rise to Friday, January 19, 2018 a large reversible strain due to repeated non-180o domain rotation. There is also the possibility that the incorporation of a magnetic ion Joint Session: Basic Science Symp 1 and could give rise to a magnetic signature and even possibly multiferroic coupling in these doped samples, the possibility of which has Electronics Symp 4 not been previously investigated. In this presentation, results from magnetic measurements and polarization measurements with bias Data Science and High-throughput Approaches I magnetic fields will be discussed for a 0.5% Fe doped BTO crystal. Room: Citrus B Impact of repeated cycling at different electric fields and the recover- Session Chair: Mina Yoon, Oak Ridge National Laboratory ability of this large strain will also be presented. 8:30 AM 5:30 PM (EAM-JOINT-001-2018) Informatics and the Materials (EAM-ELEC-S13-033-2018) Highly sensitive mechanical pressure Tetrahedron (Invited) detection by piezoelectric AlN thin films R. LeSar*1 H. Bishara*1; S. Berger1 1. Iowa State University, Materials Science and Engineering, USA 1. Technion - Israel Institute of Technology, Materials Science and Engineering, Israel Materials informatics is a field of study that applies the principles of informatics to accelerate the understanding, discovery, and Detection of ultra-small applied mechanical pressures in the scale of development of materials. Informatics is a field of research in which few Pascals is required in various fields such as medical diagnosis, information science, processing, and systems combine to examine gas leak detection and robotics. The piezoelectric effect enables the structure and behavior of information, enabling new ways to detection of a mechanical pressure by a change of dielectric polariza- access and explore that information. In materials, information tion of the material. High detection sensitivity to applied mechanical comes in many forms, as does the possible use of that information, pressure in the scale of few Pascals is reported in this research work and the potential applications of informatics are equally diverse. in thin AlN films having a unique preferred crystallographic orien- In this talk we will discuss the various uses of informatics in mate- tation and negligible internal residual stress. AlN thin films are rials research and development, from first-principles combinatorial deposited on flexible polycrystalline aluminum foils where the calculations that search the space of stable compounds and interface aluminum grains have a preferred [100] crystallographic orientation structures to the analysis and quantification of complex microstruc- in-vertical to the surface plane of the foil. The AlN films were depos- tures. Emphasis will be given to the combination of experiments and ited by using the rf reactive sputtering method of pure aluminum computational modeling with materials data science and informatics target in the presence of a nitrogen gas. Different preferred crys- to provide a practical path to replacing the historical paradigm of tallographic orientation of the AlN grains relative to the film plane empirical materials development. were formed at different deposition temperatures. A solid correlation between the crystallographic orientation of the AlN grains, the internal residual stress in the grains and the detection sensitivity of applied mechanical pressures was found. This correlation

66 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

9:00 AM 10:45 AM (EAM-JOINT-002-2018) Data Analytics using Canonical (EAM-JOINT-005-2018) Density functional theory calculations Correlation Analysis and Monte Carlo Simulation (Invited) and data mining for new thermoelectrics discovery (Invited) J. Rickman*1 A. Jain*1 1. Lehigh University, Materials Science and Engineering, USA 1. Lawrence Berkeley National Laboratory, USA

We describe the use of correlation analyses, coupled with Monte In this talk, I will describe our efforts to compute the electronic Carlo simulation, to solve data-intensive problems in materials transport properties of 60,000 materials from the Materials Project science and engineering. With this approach, one can identify database (www.materialsproject.org) to discover new bulk thermo- important, possibly non-linear, relationships among materials electric materials. This computational data set is available openly processing variables and properties, thereby reducing the dimen- to researchers in the community. I will summarize the calculation sionality of large data spaces. We demonstrate the utility of our procedure and approximations employed and introduce our open- approach by considering two applications, namely 1.) determining source automation framework, atomate, that can be freely used by the interdependence of processing and microstructural variables other research groups to produce such large data sets. I will discuss associated with doped polycrystalline aluminas, and 2.) relating new materials predicted by the high-throughput computational microstructural descriptors to the electrical and optoelectronic prop- screening effort and their experimental synthesis and character- erties of thin-film solar cells. Finally, we describe how this approach ization by collaborators. Finally, I will introduce matminer, our facilitates experimental planning and process control. platform for data mining in materials, and its application to materials design. This includes structure and band structure similarity 9:30 AM metrics that can be used to better understand structure-property (EAM-JOINT-003-2018) Disrupting the Ceramic R&D Model relationships as well as guide one towards interesting materials and Discovery of Processing-Structure-Property Relationships candidates for target applications. through Automated Characterization and Data Science 1 11:15 AM M. C. Golt* (EAM-JOINT-006-2018) High-throughput powder exploration 1. U.S. Army Research Laboratory, USA method for materials informatics For decades, the R&D of ceramics and the discovery of K. Fujimoto*1; A. Aimi1; S. Maruyama2 processing-structure-property relationships has followed a 1. Tokyo University of Science, Japan process→characterize→analyze→adjust→repeat loop. While tech- 2. Tohoku University, Japan nologies have advanced over the years, characterization and analysis remain the time-limiting steps. This places a constraint on the Computational chemistry or machine learning using an enormous number of material variants that can be thoroughly evaluated. The database is used for prediction of functional materials. Especially end result of this slow and tiresome process is less structure-prop- in the field of ceramics synthesis, the experimental conditions are erty data to populate the Materials Genome. To help fully realize the different for each researcher. It causes the difference of crystal struc- vision of the Materials Genome Initiative, an approach is presented ture, crystallite size, physical properties etc. among literatures, even to disrupt the traditional discovery loop method with an auto- in the same composition. To improve the accuracy of prediction in mated, non-destructive characterization technology that can batch materials informatics, it is necessary to construct a material library characterize the microstructural features of a large population of database under specific circumstances. We have constructed a samples manufactured with a range of compositions and processing combinatorial system based on a wet process and have been working scenarios. This enables the generation of large datasets that are on the search for multinary lithium secondary battery cathode rapidly analyzed through machine learning and data visualization materials and thermoelectric materials. For example, in exploring techniques to determine the causality between the input processing for substitute materials for layered rock salt type Li(Ni,Co,Ti)O2, and the output structure and properties. With these efficiencies, a replacing Ti with 10% in Co site showed better cycle performance. new R&D model is proposed to accelerate discovery and completion Fujimoto et al. have developed a high-throughput X-ray diffractom- of Materials Genome information. The application of this model eter for investigating the correlation between phase and physical is demonstrated on thousands of silicon carbide specimens, where properties. However, we thought that structural refinement data changes in the electrical properties are observed. collected using synchrotron radiation would be required as one of the data descriptors in future materials informatics. So, we devel- 10:15 AM oped a new efficient measurement tool for powder samples in (EAM-JOINT-004-2018) Informatics Driven Design of Ceramics synchrotron radiation facility, and also examined algorithms for (Invited) refining the structure data. K. Rajan*1 11:30 AM 1. University at Buffalo: the State Univ. of New York, Materials Design and (EAM-JOINT-007-2018) Scoping the Polymer Genome: Rational Innovation, USA Design of Polymer Dielectrics (Invited) In this presentation we explore how one can use informatics to not A. Mannodi-Kanakkithodi*1; H. D. Tran2; C. Kim2; R. Ramprasad2 only discover new materials chemistries but also to how to discover 1. Argonne National Lab, Center for Nanoscale Materials, USA pathways for that discovery. We show these pathways that help to 2. University of Connecticut, USA bridge the gap between fundamental materials properties and structure and materials performance. This presentation will focus on how To date, trial and error strategies guided by intuition have dominated data science methods can discover new pathways for the chemical the identification of materials suitable for a specific application. We design of complex multicomponent ceramics. are entering a data-rich, modeling-driven era where such Edisonian approaches are gradually being replaced by rational strategies which couple predictions from advanced computational screening with targeted experimental synthesis and validation. Consistent with this emerging paradigm, we propose a strategy of hierarchical modeling with successive down-selection stages to accelerate the identification of polymer dielectrics that have the potential to surpass “standard” materials for a given application. Specifically, quantum *Denotes Presenter Electronic and Advanced Materials 2018 67 Abstracts

mechanics based combinatorial searches of chemical and configu- layers. In MoTe2, lowering dimensionality suppresses the interme- rational spaces, supplemented with data-driven (machine learning) diate centrosymmetric phase, driving the Weyl ground state up to methods are used. These efforts have led to the identification of and beyond room temperature. The changing electronic structure of several new organic polymer dielectrics within known generic thin samples are studied by magnetotransport at low temperature. polymer subclasses (e.g., polyurea, polythiourea, polyimide), and the recognition of the untapped potential inherent in entirely new 9:00 AM and unanticipated chemical subspaces offered by organometallic (EAM-ELEC-S1-013-2018) High-quality growth of chalcogenide polymers. The challenges that remain and the need for additional topological insulators (Invited) methodological developments necessary to further strengthen this S. Law*1 rational collaborative design concept are then presented. 1. University of Delaware, Materials Science and Engineering, USA

12:00 PM Chalcogenide topological insulators (TIs), including Bi2Se3, Bi2Te3, (EAM-JOINT-008-2018) Beyond High-throughput: Towards and Bi2(Se(1-x)Tex)3, are of significant interest due to their unique an Optimal, Autonomous Computational Materials Discovery band structure. These materials have a bulk bandgap crossed by Platform (Invited) surface states that exhibit linear dispersion and spin-momentum R. Arroyave*1; A. Talapatra1; S. Boluki2; X. Qian2; E. R. Dougherty2 locking. The Dirac electrons in these surface states are low-mass, spin-polarized, and unable to backscatter, making them a tantalizing 1. Texas A&M University, Materials Science and Engineering, USA prospect for applications in optics, electronics, and spintronics. 2. Texas A&M University, Electrical and Computer Engineering, USA Unfortunately, many TI films exhibit significant bulk conductivity To accelerate the materials discovery process, high-throughput (HT) and unstable properties upon exposure to air, making it difficult to computational and experimental methods have been proposed. access the topological electrons and design real-world devices. In this Unfortunately, current HT computational and experimental talk, I will describe our recent results on the growth of chalcogenide approaches have severe limitations as they: (1) are incapable of TIs. By using a combination of chalcogenide cracking sources, dealing with the high dimensionality and complexity of the materials annealing techniques, alloying, lattice-matched virtual substrates, design space; (2) employ hardcoded workflows and lack flexibility to and capping layers, we have been able to reduce the bulk carrier iteratively learn and adapt based on the knowledge acquired to assure density by more than a factor of two in our films, allowing access to balanced exploration and exploitation of the materials design space; the topological surface electrons. Furthermore, our films are stable (4) are suboptimal in resource allocation as experimental decisions in air for over 60 days. I will present x-ray diffraction, atomic force do not account for the cost and time of experimentation. In this talk, microscopy, and optical data showing how the film quality depends we present some preliminary work in which we have adapted ideas on various growth parameters. Further refinements to our growth from fields as diverse as Artificial Intelligence, Optimal Experimental procedures may completely eliminate the bulk electrons, leading to Design, Global Optimization and Game Theory to develop a frame- long-awaited TI devices. work capable of optimally exploring the materials design space in order to attain an optimal materials response. Specifically, we use 9:30 AM variants of the Efficient Global Optimization algorithm to deploy an (EAM-ELEC-S1-014-2018) Single crystal growth, autonomous computational materials discovery platform capable of characterization, and in situ manipulation of van der Waals performing optimal sequential computational experiments in order gapped CuInP2S6/In4/3P2S6 heterostructures to find optimal materials. Moreover, we show how this framework M. A. Susner*1; M. McGuire2; P. Ganesh2; M. Chyasnavichyus2; can be made robust against selection of non-informative features by P. Maksymovych2 using so-called Bayesian Model Averaging approaches. 1. AFRL, Aerospace Systems Directorate, USA 2. Oak Ridge National Lab, USA

ELECTRONICS DIV S1: Complex Oxide and The 2D metal thiophosphates (MTPs) are comprised of van der 4- Chalcogenide Semiconductors: Research and Waals gapped layers of metals intercalating lamellae of [P2S6] anions. In many ways MTPs are the 2D equivalent of complex Applications oxides in that the ferroic correlations of atomic positions and magnetic moments in this materials family are sensitively dependent Chalcogenide Thin Films and Heterostructures on structure and chemistry. After briefly introducing this materials Room: Citrus A family, I will focus on the synthesis of ferrielectric CuInP2S6/In4/3P2S6 Session Chairs: Jayakanth Ravichandran, Columbia University; heterostructures where both phases are located in the same single Rafael Jaramillo, Massachusetts Institute of Technology crystal. The ratio of these two phases can be manipulated so as to increase the TC from 315 K to 360 K. Interestingly, the morphology 8:30 AM of the two phases can be manipulated by adjusting the cooling rate (EAM-ELEC-S1-012-2018) New Phase Transitions in Atomically from above 500 K due to the presence of a cation eutectic point. Thin Quantum Materials (Invited) As a result, varying the cooling rate through the phase transition A. Tsen*1 controls the lateral extent of chemical domains over several decades in size. At the fastest cooling rate, the dimensional confinement of 1. University of Waterloo, Canada the ferrielectric CuInP2S6 phase to nanoscale dimensions suppresses We have recently demonstrated an experimental platform to isolate ferrielectric ordering due to the intrinsic ferroelectric size effect. 2D quantum materials that are unstable in the ambient environ- Intralayer heterostructures can be formed, destroyed, and re-formed ment. I will discuss our studies of the charge density wave (CDW) by thermal cycling, thus enabling the possibility of finely tuned compound 1T-TaS2 and Weyl semimetal 1T’-MoTe2 in the atomi- ferroic structures that can potentially be optimized for specific cally thin limit, made possible using this technique. In TaS2, we 1) device architectures. find that the lock-in CDW transition becomes increasingly metastable in thin samples, 2) demonstrate electrical control over this transition, 3) spatially image the growth of CDW domains, and 4) uncover a new surface CDW transition distinct from that in the bulk

68 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

9:45 AM as for phase-change memory, thermoelectrics, and photodetectors. (EAM-ELEC-S1-015-2018) Persistent photoconductivity due It has been reported that few layers of In2Se3 have strong photocon- to hole-hole correlation in chalcogenides, with applications to ductive response into ultraviolet, visible, and near-infrared spectral neuromorphic computing and chemical sensors regions. However, basic properties of the different phases of In2Se3 1 have yet to be resolved, such as the precise value of the band gap R. Jaramillo* and the band alignment with other semiconductor materials. Using 1. Massachusetts Institute of Technology, USA density functional theory with the Heyd-Scuseria-Ernzerhof hybrid Large and persistent photoconductivity (PPC) in semiconductors is functional (HSE), we investigate the electronic structure and optical due to the trapping of photo-generated minority carriers at crystal properties of the various phases of In2Se3, paying special attention defects. Theory has suggested that anion vacancies in II-VI semi- to the differences between the fundamental and optical band gaps. conductors are responsible for PPC due to negative-U behavior, We also discuss the position of the band edges with respect to other whereby two minority carriers become kinetically trapped by lattice semiconductors, and compare our results to available experimental relaxation following photo-excitation. By performing a detailed data and previous calculations. analysis of PPC decay at long times in CdS, we provide experimental 11:15 AM support for this negative-U model of PPC. We also show that PPC is correlated with sulfur deficiency. We use this understanding to vary (EAM-ELEC-S1-018-2018) Imaging orbitals and defects in the photoconductivity of CdS films over nine orders of magnitude superconducting FeSe/SrTiO3 by controlling the activities of Cd2+ and S2- ions during chemical bath C. E. Matt*1; T. Webb1; H. Pirie1; D. Huang1; S. Fang1; E. Kaxiras1; deposition. We suggest a screening method to identify materials J. Hoffman1 with long-lived, photo-excited states based on the results of ground- 1. Harvard University, Dept. of Physics, USA state calculations of atomic rearrangements following defect redox reactions. Understanding and controlling PPC in II-VI materials Single-layer FeSe grown epitaxially on SrTiO3 has been shown to informs their application in thin film solar cells, and may enable superconduct with Tc as high as 100 K, an order of magnitude higher new applications such as electro-optic elements in neuromorphic than bulk FeSe. This dramatic enhancement motivates intense imaging systems and in chemical sensors. We will discuss the role efforts to understand the superconducting pairing mechanism. of PPC in enabling artificial synaptic behavior and as a transduction Nematicity – the breaking of 4-fold symmetry – has been proposed mechanism in chemical sensors. as an important factor. Atomic defects may be used to probe or manipulate the electronic structure – by scattering electrons, 10:30 AM pinning nematic fluctuations, or locally suppressing superconduc- (EAM-ELEC-S1-016-2018) Laser-Assisted Synthesis, tivity. Here we use scanning tunneling microscopy (STM) to search Processing, and Spectroscopy of 2D Metal Chalcogenides and for orbital nematicity in single-layer FeSe/SrTiO3, and to investigate Heterostructures (Invited) atomic-scale defects that locally influence superconductivity. From 1 quasiparticle interference (QPI) images, we disentangle scattering M. Mahjouri-Samani* intensities from the orthogonal Fe 3dyz and 3dyz bands and place an 1. Auburn University, Electrical and Computer Engineering, USA upper bound of δr ∼ 20 nm on nematic domain size. Furthermore, Recently, two-dimensional (2D) materials have emerged as an we identify “dumbbell”-shaped atomic-scale defects as Fe vacancies, exciting new class of materials with unique properties and poten- which occur under certain growth conditions. tial application in next-generation electronics, photonics, as well 11:30 AM as energy and biological devices. In this talk, I will present the approaches I have undertaken to understand and control the forma- (EAM-ELEC-S1-020-2018) Cross-interface coupling of electrons tion of 2D materials and heterostructures with tailored properties, and phonons in oxide-chalcogenide heterostructures through the development of laser-assisted synthesis, processing, and R. Moore*1 diagnostic approaches. These approaches are designed to form and 1. SLAC National Accelerator Laboratory, USA deliver atoms, clusters, or nanoparticles with tunable kinetic energies to promote the growth of 2D metal chalcogenides with controlled The recent synthesis of interfaces and heterostructures with atomic stoichiometry, orientation, number of layers, crystallite size, and precision has revealed numerous new and unexpected phenomena. growth location. I will also show how the atomic component with The order of magnitude enhancement of the superconducting tunable kinetic energy is essential for healing defects, doping, properties of FeSe in the ultrathin 2D limit is an example of such a alloying, and conversion of 2D monolayers. Laser characterization surprise. In this talk I will discuss recent efforts to combine molec- methods, such as Raman and photoluminescence spectroscopy are ular beam epitaxy (MBE) with various in situ and ex situ techniques used to reveal different aspects relating synthesis and function such to determine the origins of the Tc enhancement. Angle resolved as atomistic stacking configurations between layers, band gap shifts photoemission spectroscopy (ARPES), reveals how the electrons in due to doping, and the nature of defects. The combination of these the FeSe monolayer couple with the phonons in the underlying oxide laser-based synthesis, processing, and spectroscopy approaches substrate to boost the superconducting properties to record breaking provide unique opportunities for the development of, combinatorial, Tc’s for this class of materials. Time resolved ARPES (tr-ARPES) and rapid screening methods for accelerated discovery of materials. and time resolved x-ray diffraction (tr-XRD) are combined in a lock-in experiment to quantify the electron-phonon coupling in 11:00 AM these materials with femtosecond precision. Theory suggests there is (EAM-ELEC-S1-017-2018) Electronic and optical properties of nothing special about FeSe and efforts to control the cross-interface

2D-In2Se3 coupling in oxide heterostructures will be discussed. A. Janotti*1; W. Li1; F. Sabino1 1. University of Delaware, Materials Science and Engineering, USA

Indium selenide, with formula unit In2Se3, has been found in a variety of phases, including van der Waals bonded 2D structures. The two-dimensional β-phase of In2Se3 share the same crystal structure as the topological insulator Bi2Se3, and has been used in (In,Bi)2Se3 alloys for band gap engineering. In2Se3 is a semiconductor material that is promising for a series of high technological applications such *Denotes Presenter Electronic and Advanced Materials 2018 69 Abstracts

ELECTRONICS DIV S3: Multiscale invisible in thicker films. In addition, cross-sectional AFM allows for imaging and analysis of buried layers not otherwise visible by Structure-property Relationships and conventional AFM, which provides both complementary data to Advanced Characterization of Functional transmission electron microscopy (TEM) cross-sectional images, as well as new insights into the relationship between strain and ferro- Ceramics electricity in epitaxial heterostructures. Imaging and Analytical Techniques II 9:15 AM Room: Magnolia A/B (EAM-ELEC-S3-017-2018) Probing strain in oxide Session Chairs: David McComb, The Ohio State University; heterostructures and ultrathin films by Raman spectroscopy Julian Walker, Pennsylvania State University; Abhijit Pramanick, (Invited) City University of Hong Kong; Hugh Simons, Technical University J. Kreisel*1 of Denmark 1. Luxembourg Institute of Science and Technology, Materials Research and technology, Luxembourg 8:30 AM (EAM-ELEC-S3-015-2018) Relaxor-ferroelectric domain Over the past two decades, a significant progress has been achieved in the epitaxial growth of (multi-) functional oxide films. By structure in Pb(Mg1/3Nb2/3)O3 and Pb(Sc1/2Nb1/2)O3-based polycrystalline materials determined by piezo-response force applying epitaxial strain to thin films, ferroic transition temperatures microscopy (Invited) can be increased by hundreds of degrees, new phases can be induced 1 1 1 1 1 or the coupling between different ferroic orders can be modified. H. Uršič* ; M. Otonicar ; T. Rojac ; M. Vrabelj ; B. Malic Due to the low film thickness and the often-subtle structural modifi- 1. Jozef Stefan Institute, Electronic Ceramics Department, Slovenia cations, the structural characterization of functional oxide thin films,

Functional properties of relaxor-ferroelectric polycrystalline mate- especially in heterostructures and in the ultra-thin regime, remains rials mainly depend on their composition and are influenced by challenging. Here, we present evidence that tensile and compressive its crystal and domain structures. The domain structure and the strain can induce multiple phase transitions in LaNiO3 films and mobility of domain walls can be efficiently determined using heterostructures and that the different phases and subtle modifi- piezo-response force microscopy (PFM). In relaxor-ferroelec- cations can be traced by Raman scattering even in ultra thin layers down to 1.2 nm of thickness. tric (1-x)Pb(Mg1/3Nb2/3)O3–xPbTiO3 (PMN–PT) by increasing the PT content, the crystal symmetry changes from pseudocubic 9:45 AM in PMN towards rhombohedral, monoclinic and, finally, tetrag- (EAM-ELEC-S3-018-2018) In-situ imaging of long-range onal symmetry. Following the changes in symmetry, by PFM symmetry breaking in ferroelectric ceramics we have observed that domains evolve from nano-sized domains in 3 2 5 3 4 composition with small amount of PT towards 100nm-sized ‘square- H. W. Simons* ; A. B. Haugen ; C. Detlefs ; H. F. Poulsen ; J. Daniels ; 1 shaped’ rhombohedral domains, further into irregular monoclinic D. Damjanovic domains, and finally to micrometer-sized lamellar domains on the 1. Swiss Federal Institute of Technology in Lausanne - EPFL, Ceramics tetragonal side of the PMN–PT compositions. On the other hand, in Laboratory, Switzerland

Pb(Sc1/2Nb1/2)O3, the evolution from micrometer-sized to nano-sized 2. Technical University of Denmark, Energy conversion and storage, domains appears by increasing the temperature up to the ferro- Denmark electric-relaxor crossover. Further, the domain structure of these 3. Technical University of Denmark, Physics, Denmark compositions in the poled state, i.e. the state in which the piezo- 4. University of New South Wales, Materials Science & Engineering, electrics are used in transducers, actuators and sensors, will also be Australia discussed. 5. ESRF, France

9:00 AM The characteristic functionality of ferroelectric materials is due to (EAM-ELEC-S3-016-2018) Nanoscale three-dimensional imaging the symmetry of their crystalline structure. Piezoelectricity - their most widely used functional property - is a direct consequence of of ferroelectric and electronic properties in multiferroic BiFeO3 thin films the coupling between spontaneous polarization and spontaneous 1 1 2 strain arising at the symmetry-breaking phase transition into the J. Steffes* ; B. Huey ; R. Ramesh ferroelectric state. Ferroelectrics therefore lend themselves to design 1. University of Connecticut, Materials Science and Engineering, USA approaches that exploit the definitive role of structural symmetry by 2. University of California, Berkeley, Materials Science and Engineering, introducing extrinsic strain. Using in-situ dark-field x-ray micros- USA copy to map lattice distortions around deeply embedded domain

Cross-sectional imaging of ferroelectric thin films using an atomic walls and grain boundaries in BaTiO3, we reveal that symme- force microscope (AFM) is presented. In addition to imaging the try-breaking strain fields extend up to several micrometers from two-dimensional surface of a thin film, high-resolution piezore- domain walls - orders of magnitude more than presently assumed. sponse force microscopy (PFM) and contuctive AFM (CAFM) data As this exceeds the average domain width, no part of the material sampled throughout the thickness of a thin film allows for a full is elastically relaxed, and symmetry is universally broken. Such three-dimensional reconstruction of functional ferroelectric and extrinsic strains are pivotal in defining the local properties and self-organization of embedded domain walls, and must be accounted multiferroic properties in BiFeO3 epitaxial thin films. Using such techniques, various structure-property relationships in ferroelectric for by emerging computational approaches to material design. materials can be assessed as a function of thickness between one and several hundred nanometers, including the ferroelectric coercive field, polarization reversal dynamics, and conductivity of multiferroic domain walls. Sub-nanometer resolution in the “z” dimension provides unprecedented precision for data acquired via AFM, and also the ability to measure phenomena otherwise obscured or

70 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

Multiscale Structure Property Relationships II 11:30 AM Room: Magnolia A/B (EAM-ELEC-S3-021-2018) Polarization and strain dynamics Session Chairs: Abhijit Pramanick, City University of Hong Kong; in polycrystalline ferroelectric/ferroelastic materials: An Julian Walker, Pennsylvania State University experimental approach and mechanistic description J. Schultheiß1; Y. A. Genenko1; R. Khachaturyan1; L. Liu2; J. Daniels2; 10:30 AM J. Koruza*1 (EAM-ELEC-S3-019-2018) Synergetic Effects between 1. TU Darmstadt, Germany Experimental Studies and Simulation to Reveal Mechanisms 2. University of New South Wales, Australia Involved in Resistance Degradation (Invited) T. J. Bayer*1; J. Wang1; J. Carter1; R. Wang1; S. Sahu1; A. Klein2; L. Chen1; Ferroelectric/ferroelastic polycrystalline materials are used in various C. Randall1 electronic applications under dynamic or changing electric fields. Therefore, a detailed understanding of their switching dynamics is 1. Pennsylvania State University, Materials Science and Engineering, USA required. The existing models consider only polarization dynamics 2. TU Darmstadt, Institute of Materials Science, Germany and assume that switching takes place by one event occurring at a Computational efforts including the simulation of charge transport characteristic switching time or over a distribution thereof, while in non-linear dielectrics are an important contribution to improve experimental evidence indicates the presence of multiple steps. Here, the understanding and predictability of device behavior such as we present an experimental approach for simultaneous measure- resistance degradation. However, the quality of a model strongly ment of polarization and strain over a broad time domain during the depends on the provided experimental data. For charge transport application of high voltage pulses that switch the polarization direc- simulations it is crucial to use spatio-temporal changes in conduction. The switching dynamics of various Pb(Zr,Ti)O3 compositions tivity as reference instead of temporal changes of the effective were evaluated. The macroscopic response was complemented with conductivity. This is obtained by in-situ impedance studies which in situ synchrotron diffraction experiments. This enabled the deter- allowed to develop a more predictive hierarchical multiscale simu- mination of the non-180° domain wall dynamics and lattice strains. lation approach that includes oxygen vacancy migration, charge Results revealed a sequence of several switching steps, including injection, and the relevant defect chemistry of the dielectric. Here, one 180° and two non-180° switching events. A model is suggested, simulations guided the understanding of the impedance data, while which allows to extract the characteristic switching times and acti- in return, impedance data improved the model. First, the focus will vation fields. The experimental determination of the switching be on this synergetic effect between experiment and simulation. sequence and associated time constants is an important requirement In addition, the need for further experimental methodologies will for future theoretical considerations of ferroelectrics. be emphasized to further improve the model and develop design strategies for robust and long-lifetime dielectric materials. Among 11:45 AM various techniques, measurements of the thermally stimulated depo- (EAM-ELEC-S3-022-2018) Stabilization of Polar Nano Regions in larization current are highlighted that reveal essential insights on the Pb-free ferroelectrics impact of defect complex dissociation and association during degra- A. Pramanick*1; W. Dmowski2; T. Egami2; A. Budisuharto1; F. Weyland3; dation and recovery. N. Novak3; A. Christianson2; D. Abernathy2; M. Jorgensen4 11:00 AM 1. City University of Hong Kong, Hong Kong 2. Oak Ridge National Lab, USA (EAM-ELEC-S3-020-2018) Actuation Mechanisms in Core-Shell 3. Technical University Darmstadt, Germany Structured BiFeO3-BaTiO3 Ceramics (Invited) 4. Aarhus University, Denmark D. A. Hall*1 Formation of polar nano regions (PNRs) through solid-solution 1. University of Manchester, School of Materials, United Kingdom additions are known to enhance significantly the functional prop- Bismuth ferrite-barium titanate (BF-BT) ceramics have generated erties of ferroelectric materials. Despite considerable progress in much interest due to their intriguing dielectric, piezoelectric and characterizing the microscopic behavior of PNRs, understanding multiferroic properties. The present research is concerned with their real-space atomic structure and dynamics of formation remains 0.75BF-0.25BT solid solutions that are donor-doped with 1% of Ti4+ a considerable challenge. Here, using the method of dynamic pair ions on the Fe3+ sites in order to suppress electronic conductivity. distribution function (DPDF), we provide direct insights into the It is shown that the as-sintered ceramics exhibit a core-shell type role of solid-solution additions towards the stabilization of PNRs microstructure comprising a BF-rich rhombohedral ferroelectric in the Pb-free ferroelectric of Ba(Zr,Ti)O3. It is shown that for an core with a BT-rich pseudo-cubic relaxor ferroelectric shell. Such optimum level of substitution of Ti by larger Zr ions, the dynamics materials show a largely reversible ferroelectric switching behaviour, of atomic displacements for ferroelectric polarization are slowed with constricted polarisation-electric field hysteresis loops. The sufficiently, which leads to increased local correlation among dipoles application of a thermal quenching procedure induces a transforma- below THz frequencies. The DPDF technique demonstrates unique tion to a long-range ordered ferroelectric phase in the shell region capability to obtain insights into locally correlated atomic dynamics and thereby enhances the ferroelectric properties. The electrome- in disordered materials, including new Pb-free ferroelectrics, which chanical actuation mechanisms in BF-BT ceramics were evaluated is necessary to understand and control their functional properties. using in-situ high energy XRD, with supporting data from dielectric permittivity, PFM and macroscopic strain measurements. The 12:00 PM results of these studies demonstrate that the electric field-induced (EAM-ELEC-S3-023-2018) Electric field-induced transitions in strain at room temperature is dominated by ferroelectric switching electro-active materials (Invited) and lattice strain in the shell region, with the core providing an addi- G. Viola*2; J. Walker1; Y. Tian5; M. Salvo2; M. Reece3; H. Yan3 tional contribution at elevated temperatures. 1. Pennsylvania State University, Materials Research Institute, USA 2. Politecnico di Torino, Italy 3. Queen Mary University of London, United Kingdom 5. Jiatong University, China

Electric field-induced transitions represent an intriguing phenomenon which manifests itself as a modification of the crystal structure and domain configuration, observed in a wide range of electro-active *Denotes Presenter Electronic and Advanced Materials 2018 71 Abstracts materials, when they are subjected to the application of an external for energy conversion and storage applications, particularly for use electric field. Key examples of materials undergoing these types of as solid-state electrolytes, mixed electronic/ionic conductors, elec- transformations are represented by antiferroelectrics, ferrielectrics trocatalysts, and electrodes in batteries and fuel cells. In this talk, and relaxors, which experience transitions from a non-polar, anti- I will show that thin-film deposition by molecular beam epitaxy polar or weakly-polar to a polar phase during electrical loading. The (MBE) allows ultrahigh purity materials of this kind to be synthe- degree of reversibility of these transitions depends on a number of sized, together with accurate control over their thickness, doping factors, including composition, grain size and temperature, which level, and strain state for predictable structural and property modi- in turn affect the polarization and strain associated with the trans- fications. By combining advanced characterization, in particular formations. The understanding of the mechanisms underlying these in situ and environmental transmission electron microscopy, with transitions ishighly relevant for the development of actuators and theoretical modeling, we were able to characterize and simulate ion energy storage capacitors. In this talk, the most interesting features transport and phase transition processes at a comparable length of electric field-induced transitions will be reviewed by highlighting scale to provide fundamental insight into these processes. The exam- generalities and peculiarities observed in different systems, including ples we examined include oxygen intercalation into rhombohedral

BaTiO3-, Bi0.5Na0.5TiO3-, BiFeO3- and AgNbO3-based ceramics. structured SrCrO2.8 and Brownmillerite structured SrFeO2.5, and Li Additionally, a brief overview of novel antiferroelectric intermetallic intercalation into WO3 and LixCoO2 model electrodes. compounds, possibly experiencing electric field-induced transition, will be given, with the purpose of stimulating interest for the study 9:30 AM and development of alternative electro-active materials. (EAM-ELEC-S5-013-2018) Assessment of Sr2Fe1.5MoO6 as Potential Cr-tolerant Solid Oxide Fuel Cell Electrode 1 1 ELECTRONICS DIV S5: Ion-conducting L. Lei* ; F. Chen 1. University of South Carolina, USA Ceramics Sr2Fe1.5MoO6 (SFM) has been demonstrated to possess a unique combination of redox stability, mixed ionic and electronic conduc- Novel Ion Conducting Materials tivity, good chemical stability in CO2 and in H2O, and excellent Room: Cypress A/B catalytic activity for oxygen reduction, especially at elevated Session Chairs: Fanglin (Frank) Chen, University of South Carolina; temperatures such as 800-900oC. In this study, the chemical stability, Ho Nyung Lee, Oak Ridge National Lab surface properties and electrochemical performance of SFM with and without Cr-contamination are evaluated to assess the feasibility 8:30 AM of SFM as potential Cr-tolerant electrodes for solid oxide fuel cells. (EAM-ELEC-S5-011-2018) 3D Printing of Protonic ceramic Energy devices (Invited) 9:45 AM S. MU2; Y. Hong1; J. Lei1; Z. Zhao1; F. Peng1; H. Xiao1; J. Tong*1 (EAM-ELEC-S5-014-2018) A New Hybrid SOFC Catalyst for 1. Clemson University, USA Enhanced Stability and Performance 2. Clemson University, USA R. Murphy*1; Y. Chen1; S. Yoo1; K. Pei1; B. Doyle1; M. Liu1

1. Georgia Institute of Technology, Materials Science and Engineering, USA Protonic ceramics have high proton conductivities at low temperatures for promising ceramic fuel cells and electrolysis cells, catalytic Solid oxide fuel cells are poised to be the cleanest and most effi- membrane reactors, H2 or steam permeation membranes, and elec- cient option for generation of electricity from a wide variety of trochemical sensors. The fabrication technologies to cost-effectively fuels, including methane and natural gas, a natural resource which obtain protonic ceramic energy devices (PCEDs) with high efficiency is both abundant and already has a robust infrastructure. However, and reliability have attracted increasing interest recently. In previous their high operating temperature requires high temperature stainless work, we developed a solid state reactive sintering (SSRS) technique steel alloys to be used as electrical interconnects, which often contain for the cost-effective fabrication of PCEDs. The PCFC button cells chromium. Unfortunately, the current state of the art cathode mate- o demonstrated very auspicious performance at 350-500 C, which rial La0.6Sr0.4Co0.2Fe0.8O3-x (LSCF) degrades rapidly in the presence of provoked great interest in PCEDs. However, the manufacture of chromium. We have systematically characterized the degradation tubes, stacks, and other complicated configurations of PCEDs with behavior of the LSCF cathode under typical operating conditions and large effective areas are still facing significant challenges. On the developed a new, hybrid catalyst, PrOx-PrNi0.5Mn0.5O3, to improve other hand, the 3D printing (3DP) technology, digital joining mate- performance and stability. Electrochemical impedance spectroscopy, rials layer by layer based on CAD, allows for producing complicated polarization measurement, and Raman spectroscopy, have been configurations. However, the ceramic energy devices composed of used to quantify the tolerance of the new catalyst against chromium heterogeneous multilayers (e.g., dense electrolyte and porous elec- poisoning in both symmetrical and single cells. Uniform coatings trode) demand the different consolidation conditions for the various (with exsolved nanoparticles) of the catalyst have been applied to precursors. Therefore, there is still no very successful demonstration the surface of the state-of-the-art cathode using a simple solution for 3D printing of ceramic energy devices yet, especially for PCEDs. infiltration process. The catalyst-coated cathode shows not only Recently, we have combined the SSRS and 3DP technologies for the enhanced performance but also improved durability due to inherent fabrication of PCEDs at Clemson University. Here, we will introduce chemical stability. our recent work on the 3D printing of PCEDs. 9:00 AM (EAM-ELEC-S5-012-2018) Ion intercalation induced structrual change and phase transitions in epitaxial oxide thin film (Invited) Y. Du*1 1. Pacific Northwest National Lab, USA

Ion intercalation into, or removal from, structurally ordered compounds often lead to a reversible, topotactic phase transition through the displacement and/or exchange of atoms. Such fundamental mass transport processes have been extensively investigated

72 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

Oxygen Conductors arose in the community investigating oxygen conducting ceramics. Room: Cypress A/B Until now there has been no conclusive explanation given for the Session Chairs: Yingge Du, PNNL; Jianhua Tong, Clemson extraordinarily high and rather complex temperature dependent University conductivity. In this work, a possible conduction mechanism is discussed based on results of temperature and Mg concentration 10:30 AM dependent impedance data and model calculations including data (EAM-ELEC-S5-015-2018) High ionic conductivity at (111) from a quantum mechanical approach. In the calculations, the defect fluorite-bixbyite interfaces (Invited) association and phase dependent changes are taken into account elucidating the mechanism behind the experimentally obtained data. H. Lee*1 1. Oak Ridge National Lab, USA 11:30 AM

Achieving high ionic conductivity at low temperatures is a key (EAM-ELEC-S5-018-2018) p-type electronic conductivity in requirement to develop advanced energy conversion and storage yttria-stabilised zirconia ceramic electrolytes devices. Here, we develop a completely new oxide nanobrush A. R. West*1 architecture with highly enhanced ionic conductivity designed 1. University of Sheffield, Materials Science & Engineering, to promote flow of ions perpendicular to the substrate surface. United Kingdom The synthesis technique is capable of growing micron-thick single Oxide ion conducting, yttria-stabilised zirconia, YSZ, shows crystalline fluorite–bixbyite (CeO2–Y2O3) nanosuperlattices, in which the (111) interface is engineered to create an interfacial layer increasing p-type conductivity on application of a small bias at with a high density of oxygen vacancies. The resulting ionic conduc- high temperatures, which decreases on removing the bias. This is attributed to redox activity of underbonded oxide ions. Under these tivity is 1000 times that achieved in bulk CeO2 with a 30% reduction in the activation energy. The spontaneous formation of the interfa- conditions, YSZ becomes a mixed conductor in which holes are located on oxygen. In YSZ solid solutions that have high Y content, cial oxygen vacancies in the CeO2–Y2O3 nanosuperlattice is enabled by the artificial charge modulation between Y3+ and Ce4+ ions gener- similar levels of p-type conduction can be introduced simply by ated to cope with the chemical valence mismatch. Our discovery of increasing the oxygen partial pressure in the surrounding atmo- this fluorite–bixbyite heterostructure provides a new paradigm to sphere. The mechanism by which YSZ becomes a mixed conductor, develop high-performance ionic nanomaterials, to advance energy and the possible consequences for its applications as an electrolyte in and environmental technologies, and to realize oxide nanoionics. solid oxide fuel cells, will be discussed. *This work was supported by the U.S. Department of Energy, 11:45 AM Office of Science, Basic Energy Sciences, Materials Sciences and (EAM-ELEC-S5-019-2018) Conductivity Study of B-site Ga3+ Engineering Division. Doped Na0.54Bi0.46TiO3- δ 11:00 AM R. Bhattacharyya*1; S. Omar1 (EAM-ELEC-S5-016-2018) Influence of Gallium-Based Additives 1. Indian Institute of Technology Kanpur, Materials Science and on Microstructure and Ionic Conductivity of Doped-Lanthanum Engineering, India Gallate 2 1 Sodium bismuth titanate (NBT) has recently drawn immense S. L. Reis ; E. N. Muccillo* research interest because of its high oxide-ion conductivity which

1. Energy and Nuclear Research Institute, Brazil is comparable with Gd0.10Ce0.90O2-δ. It undergoes phase transitions 2. Institute of Nuclear Energy Research, CCTM, Brazil from cubic to tetragonal and tetragonal to rhombohedral on cooling

Sr- and Mg-doped lanthanum gallate is a well known oxide-ion below 540-500°C and 400-255°C, respectively. Non-stoichiometric conductor with potential application in Solid Oxide Fuel Cells oper- NBT compositions with Na/Bi>1 exhibit atleast three orders of ating at intermediate temperatures (500-700oC). One of the main magnitude higher conductivity than that of compositions having concerns on this solid electrolyte is related to impurity phases, Na/Bi<1. Recent computational work has predicted that A-site frequently observed even in chemically synthesized powders, due substitution in NBT can render better conductivity than B-site doping. Based on the phase stability study, replacing Na for A-site Bi to gallium loss during sintering. La0.9Sr0.1Ga0.8Mg0.2O3-d, LSGM, containing small amounts of Ga O and Sr Ga O were prepared has been proposed to show high conductivity. Further, considering 2 3 3 2 6 the factors such as the ionic size, polarizability, and bond strength by solid state reaction, and the effects of the additives on micro- 3+ structure and ionic conductivity were investigated after sintering at with oxygen, Ga appears to be a suitable dopant in the B-site of o NBT for the conductivity enhancement. In the present work, we 1350 C. Gallium oxide addition promoted grain growth of LSGM 3+ and increased the fraction of the gallium-rich impurity phase. In investigated the influence of Ga doping in Na-excess NBT on the contrast, strontium gallate addition favored reduction of the fraction phase stability and conductivity. Polycrystalline dense samples of of impurity phases. The intragrain conductivity of LSGM increases Na0.54Bi0.46Ti1-xGaxO3- δ (x = 0, 1) were prepared via solid-state reac- with gallium oxide addition, whereas strontium gallate improved tion method. XRD revealed a single perovskite rhombohedral phase both the intra- and the intergrain conductivities of LSGM. at room temperature. Impedance studies showed 1.5 times increase in total conductivity on 1 mol.% Ga3+ doping at 600oC. The conduc- 11:15 AM tivity results and the ageing behavior of Na0.54Bi0.46T0.99Ga0.01O3- δ at o (EAM-ELEC-S5-017-2018) On the ionic conduction mechanism 600 C in air and reducing conditions will be presented. in B-Site acceptor doped Na0.5Bi0.5TiO3 S. Steiner1; L. Koch1; K. Meyer1; S. In-Tae1; K. Albe1; T. Frömling*1 1. Technische Universität Darmstadt, Materials Science, Germany

The ferroelectric ceramic Na0.5Bi0.5TiO3 (NBT) has been shown to obtain unexpected high oxygen ionic conductivity with Mg B-site and Sr A-site acceptor doping. Initially, a behavior like other regular ferroelectrics was assumed with hardened ferroelectric properties. Therefore, it was quite surprising that Ming Li et al. determined ionic conductivity in the range of good oxygen conductors like yttria stabilized zirconia (YSZ). Hence, new interest in this material *Denotes Presenter Electronic and Advanced Materials 2018 73 Abstracts

12:00 PM 8:45 AM (EAM-ELEC-S5-020-2018) Optimisation of oxide-ion (EAM-ELEC-S8-022-2018) Novel Radical-based Molecular Beam conductivity in acceptor-doped Na0.5Bi0.5TiO3 perovskite: Epitaxy Approach for Metal Oxide Films Containing Elements of approaching the limit? Low Oxidation Potential (Invited) F. Yang2; M. Li4; L. Li2; Y. Wu2; E. Pradal Velazquez2; D. C. Sinclair*1 B. Jalan*1 1. University of Sheffield, Materials Science & Engineering, 1. University of Minnesota, USA United Kingdom Metals possessing high oxidation potential are readily oxidized, 2. University of Sheffield, United Kingdom whereas those with lower potential require stronger reaction condi- 4. University of Nottingham, United Kingdom tions. For ternary oxides such as perovskite oxides (ABO3, where A Na0.5Bi0.5TiO3 (NBT) perovskite is often considered as a poten- and B are elemental metals), a difference in oxidation potentials of tial lead-free piezoelectric material but it can also be an excellent metal A and B can make synthesis more demanding as compared to oxide-ion conductor. Here we report the non-stoichiometry and their binary oxide counterparts. For instance, if metal B has a lower oxide-ion conductivity of undoped and acceptor-doped NBT. oxidation potential than that of metal A, a more severe oxidation A range of acceptor-type ions with varying doping levels are condition may be required to achieve full oxidation of B in the pres- selected to incorporate into NBT or Bi-deficient NBT (nominal ence of A. We will present our recent development of the radical

Na0.5Bi0.49TiO2.985; NB0.49T). Low levels of acceptors (typically MBE approach, which utilizes the highly reactive metal radicals < 2 at.%) can be doped on both cation sites of NBT by an ionic to not only overcome the oxidation challenges in oxide MBE but compensation mechanism to create oxygen vacancies and are to also provides potential routes to grow metal oxides of elements therefore effective in enhancing the bulk oxide-ion conductivity to possessing low oxidation potentials (such as V, Sn, Ni, Ir, W, etc) or values of ~ 2 mS cm-1 at 400 °C. A maximum enhancement of less in other words, elements, which are hard to oxidize under standard than 1 order of magnitude is achieved using either A-site Sr (or Ca) MBE growth conditions. Using a model materials system, a detailed or B-site Mg doping in NB0.49T. This conductivity maximum is in study of MBE growth of BaSnO3 and SrSnO3 doping and electronic good agreement with an oxygen-vacancy diffusivity limit model in a transport properties and their relationships with structural defects/ perovskite lattice proposed by R. A. De Souza and suggests that opti- disorder will be presented. misation of the ionic conductivity in NBT has been achieved 9:15 AM (EAM-ELEC-S8-023-2018) Revealing electron correlations effects

ELECTRONICS DIV S8: Multifunctional in the ultraclean perovskite metal SrVO3 Nanocomposites M. Brahlek*2; L. Zhang2; T. Birol3; R. Engel-Herbert2 2. Pennsylvania State University, Materials Science and Engineering, USA Transport 3. University of Minnesota, Department of Chemical Engineering and Materials Science, USA Room: Orange D Session Chair: Zhongchang Wang, World Permier InternationalI Manipulating electron-electron correlation offers a new route to Research Center, Advanced Institute for Materials Research engineer functional electronic materials. For the correlated ABO3 perovskites, however, non-stoichiometric defects introduced during 8:30 AM synthesis present a challenge to understand and separate intrinsic (EAM-ELEC-S8-021-2018) Dielectric performance of polymer- correlation effects from the effects of extrinsic disorder. The excel- based composites containing core-shell Ni-TiO2 particle fillers lent stoichiometric control enabled by the recently developed hybrid G. Jian*1; C. Zhang1; H. Shao1; C. Wong2 metal-organic-oxide molecular beam epitaxy (hMBE) technique 1. Jiangsu University of Science and Technology, Materials Science and enables the growth of ultraclean materials with intrinsic proper- Engineering, China ties. Here, we present detailed magnetic field-dependent Hall effect 2. Georgia Institute of Technology, Materials Science and Engineering, USA measurements of hMBE-grown SrVO3. The high mobility gives access to the high-field regime, which is a simple measurement of This research reports composites prepared by embedding core-shell the carrier concentration. In contrast to the chemical expectation Ni-TiO fillers into polydimethylsiloxane (PDMS). Micron scale Ni 2 of 1 electron per unit cell, we find that SrVO3 is approximately particles were homogeneously coated with TiO2 to give a shell thick- 50% deficient, which is a direct measure of the modification of the ness of approximately 50–200 nm. The preparation of core-shell ground state due to correlation effects. Further, we resolve an unex- particle is assisted by poly (vinyl pyrrolidone) (PVP) which acts as pected hole-like carrier, whose tiny magnitude is inconsistent with a stabilizer, a binder as well a modification polymer for changing the Fermi surface geometry. hMBE is thus a key technique to more surface energy of Ag particles. Two phases of TiO2 anatase and rutile broadly understand and push forward the next generation of elec- can be obtained by heat treated at 450 °C and 800 °C. The relative tronic materials. This work was supported by the Dept. of Energy permittivity of the composite containing 50 vol. % filler with rutile (DE-SC0012375). shell phase was approximately 550 at 100 Hz, which was more than 200 times higher than that of pure PDMS (dielectric constant equals to 2.75). The dielectric loss and breakdown voltage is measured to be approximately 0.01 at 100 Hz and approximately 100 kV/cm, which is attributed to the barrier effect of the insulating TiO2 layer. An Equivalent permittivity for core-shell particles model is used to account for the dielectric constant of the composite.

74 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

9:30 AM Magnetism (EAM-ELEC-S8-024-2018) Reversible redox reaction of Room: Orange D SrFe0.8Co0.2O3-δ thin films in ambient gas condition Session Chair: Xia Hong, University of Nebraska-Lincoln J. Lee1; E. Ahn2; T. Jeon3; J. Cho4; H. Jeen*1 10:30 AM 1. Pusan National University, Department of Physics, Republic of Korea (EAM-ELEC-S8-026-2018) Two-Phase Pillars in Nanocomposites 2. Pusan National University, Extreme Physics Institute, Republic of Korea Grown by Molecular Beam Epitaxy 3. Pohang University of Science and Technology(POSTECH), Pohang 1 2 2 1 1 Accelerator Laboratory, Republic of Korea R. Comes* ; D. E. Perea ; S. Spurgeon ; M. Blanchet ; U. Ubeh 4. Pusan National University, Department of Physics Education, 1. Auburn University, Physics, USA Republic of Korea 2. Pacific Northwest National Lab, USA

Low temperature reversible redox reaction in complex oxides is Epitaxial oxide nanocomposites have been explored for many appli- fascinating phenomenon, since the reaction can tune physical prop- cations, including multiferroic and magnetoelectric properties and erties as well as is a part of working principle in current renewable catalysis. These nanocomposites form spontaneously during the energy devices. For enhancing such phenomenon, topotactic oxides deposition process of two distinct oxide phases, such as spinels (e.g. have been studied. Even though such reaction can take place at low NiFe2O4) and perovskites (e.g. LaFeO3). However, there has been temperature, it requires extreme conditions, i.e. use of oxidants and little work understanding the energetics that govern the synthesis reducing agents. In this presentation, we present low temperature of these materials—namely, point defect and interfacial energies. To reversible redox reaction in ambient gas condition from epitaxial explore these factors, we synthesized La-Ni-Fe-O films by molecular SrFe0.8Co0.2O3-δ (SFCO) thin films. Oxygen-deficient perovskite beam epitaxy and showed that they phase segregate into matrix- SFCO thin films have been grown on (LaAlO3)0.3-(SrAl0.5Ta0.5O3)0.7 pillar nanocomposites. Using electron microscopy and atom-probe (LSAT) substrates by pulsed laser deposition. Real time temperature tomography, we examine the elemental composition of each phase dependent x-ray diffraction and reflectometry measurements were and see that Ni ions are exclusively in spinel pillars. To understand performed in Pohang accelerator laboratory to redox-driven lattice this, we model the favorability of Ni2+ and Ni3+ valences under the expansion/reduction. In these real-time x-ray scattering experi- growth conditions. We show that multidimensional character- ments, type of ambient gas were only changed between pure N2 and ization techniques provide new insight into the growth process air to check reversibility of the reaction. Additionally, we performed and complex driving forces for phase segregation. We observe a x-ray absorption spectroscopy, spectroscopic ellipsometry, and complex microstructure within the pillar that has not been reported electronic transport measurements to confirm change of valence in nanocomposites grown by PLD. We see epitaxial inclusions of states, oxygen contents, and optical bandgap between oxidized and LaFeO3 within the NiFe2O4 pillar with clear facets that correspond to reduced SFCO thin films. The reversible redox reaction in ambient minimum energy interfaces. These observations indicate that a form gas condition is another step toward the understanding current and of oriented attachment may occur during the growth process, which future renewable energy devices. has not been reported in these nanocomposite systems. 9:45 AM 10:45 AM (EAM-ELEC-S8-025-2018) Tailoring mixed-ionic electronic (EAM-ELEC-S8-027-2018) Interface engineering of transition conductivity in PCO/STO heterostructures metal oxides as a new route for exploring functional properties G. Harrington*1; N. H. Perry2; K. Sasaki4; B. Yildiz5; H. L. Tuller3 (Invited) 1 1. Kyushu Univerisity, Center for Co-Evolutional Social Systems, Japan D. Kan* 2. Kyushu University, International Institute for Carbon-Neutral Energy 1. Institute for Chemical Research, Japan Research (I2CNER), Japan Metal-oxygen bonds in transition-metal oxides are responsible 3. Massachusetts Institute of Technology, Department of Materials Science for a broad spectrum of functional properties, and atomic-level and Engineering, USA control of the bonds is a key for developing future oxide-based elec- 4. Kyushu University, Center for Co-Evolutional Social Systems, Japan tronics. Artificial heterostructures with chemically abrupt interfaces 5. Massachusetts Institute of Technology, Department of Nuclear Science consisting of dissimilar oxides have provided a good platform for and Engineering, USA engineering novel bonding geometries that could lead to emergent Pr substituted CeO2 (PCO) is an excellent model mixed ionic- phenomena not seen in bulk oxides. Here we show that the Ru-O electronic conductor (MIEC) for fundamental studies and has bonds (or oxygen co-ordination environments) of a perovskite, potential applications in intermediate temperature electrochemical SrRuO3, can be controlled by heterostructuring SrRuO3 with a thin devices. In high pO2 conditions, vacancy formation is accompa- (0–4 monolayers thick) Ca0.5Sr0.5TiO3 layer grown on a GdScO3 nied by the reduction of Pr4+ to Pr3+ and the material displays MIEC substrate. We found that a Ru-O-Ti bond angle characterizing the behaviour via oxygen vacancy migration and small polaron hopping SrRuO3/Ca0.5Sr0.5TiO3 interface structure can be engineered by between the valence-active cations. PCO has been extensively layer-by-layer control of the Ca0.5Sr0.5TiO3 layer thickness, and that studied, and the defect chemistry, chemical expansion, and transport the engi-neered Ru-O-Ti bond angle not only stabilizes a Ru-O-Ru properties are well described in the bulk material. This makes it an bond angle never seen in bulk SrRuO3 but also tunes the magnetic excellent choice for studying the interplay of strain, space-charge, anisotropy in the entire SrRuO3 layer. The results demonstrate that and electro-chemo-mechanical coupling effects at heterogeneous interface engineering of the metal-oxygen bonds is a good way to interfaces, including their impact on transport properties. We have control additional degrees of freedom in functional oxide hetero- fabricated multilayer films of alternating Pr0.1Ce0.9O2-d and SrTiO3 structures. In this talk, I will also show that by applying gate voltages (STO) layers using pulsed laser deposition. The nanostructures have to SrRuO3, its anomalous Hall effect of can be modulated. been characterised in detail using X-ray diffraction, Raman spectroscopy, and high-resolution transmission electron microscopy combined with electron energy loss spectroscopy. The conductivity of the layers shows a dramatic weakening of the pO2 dependence as the density of the interfaces is increased, which is consistent with a lowering of the enthalpy for Pr reduction. This study represents an excellent example of the significant potential to tailor the ionic and electronic transport at oxide interfaces. *Denotes Presenter Electronic and Advanced Materials 2018 75 Abstracts

11:15 AM ELECTRONICS DIV S13: Advanced (EAM-ELEC-S8-028-2018) Controlling magnetic spin reconstructions by geometrical lattice engineering (Invited) Electronic Materials: Processing, Structure, I. Hallsteinsen*1; K. Kjærnes1; M. Moreau1; A. Grutter2; M. Nord3; Properties, and Applications R. Holmestad3; S. Selbach4; E. Arenholz5; T. Tybell1 1. Norwegian University of Science and Technology, Department of Materials Design, New Materials and Structures, Electronic Systems, Norway Their Emerging Applications (I) 2. National Institute for Science and Technology, Center for Neutron Room: Orange C Research, USA Session Chair: Tadej Rojac, Jozef Stefan Institute 3. Norwegian University of Science and Technology, Department of Physics, Norway 8:30 AM 4. Norwegian University of Science and Technology, Department of (EAM-ELEC-S13-035-2018) Microwave Ceramics: 5G and Material science and engineering, Norway beyond (Invited) 5. Lawrence Berkeley National Laboratory, Advanced Light Source, USA 1 I. M. Reaney* Transition metal oxides exhibit strong coupling between atomic 1. University of Sheffield, Materials Science and Engineering, structure and magnetic properties, enabling us to engineer epitaxial United Kingdom epilayers with emerging properties at interfaces. One intriguing possibility is to use rotations of the oxygen octhaderal (OOR) to The data transmission rates as we move from 4G to 5G and beyond induce new magnetic states, as both exchange coupling and magnetic will increase dramatically and ultimately, the materials used in the anisotropy is controlled by the symmetry of the oxygen to transition fabrication of systems and devices will need to make commensurate metal bonds. Here, we present a study of tailoring magnetic proper- improvements in dielectric loss and permittivity as well expanding ties by imposing different structural symmetries using geometrical their functionality to keep pace. The drive is to operate at higher lattice engineering, i.e. different strain in the (111)-orientation. As frequencies to accommodate the required bandwidth and it is a model system we investigate epitaxial epilayers of antiferromag- predicted that high Q ceramics will play a major role since dielec- netic (AFM) LaFeO3 (LFO) and ferromagnetic (FM) La0.7Sr0.3MnO3 tric loss becomes critical as frequency increases. The presentation (LSMO). An induced FM moment, ~1.6-2.0 µB/Fe, is found in LFO will discuss new materials and processes such as ‘cold sintering’ and at the interface with LSMO. No charge transfer is observed, and the bespoke multilayer technology that can facilitate greater integration effect is attributed to OOR. The induced moment is antiparallel to and enhance the functionalty of RF substrates. the moments of LSMO and spans 2-4 Fe-layers. Using a variety of 9:00 AM substrates with different crystal symmetries we impose preferential directions to the OOR, which in turn induce an anisotropy to (EAM-ELEC-S13-036-2018) Tunable and Multistate Infrared the induced moment, and magnetization reversal. Hence, with the Plasmonics via Ferroelectric Domain Reconfiguration coupled effects of strain, exchange interactions and OOR we can T. E. Beechem*1; M. Goldflam1; M. Sinclair1; D. Peters1; J. Ihlefeld2 engineer a system with magnetization reversal processes dominated 1. Sandia National Laboratories, Optical Sciences, USA by the FM in the easy direction, and dominated by the AFM in the 2. University of Virginia, Department of Materials Science and Engineering, hard direction. USA

11:45 AM Tuning optical properties in the long wave infrared (LWIR) has (EAM-ELEC-S8-029-2018) Multifunctional Oxide-Metal been overwhelmingly dominated by semiconductors where plasmon Vertically Aligned Nanocomposite Thin Films (Invited) interactions are modulated by electrostatically induced changes 1 1 3 1 in the carrier concentration. Charge is not the only mechanism J. Huang* ; L. Li ; Q. Su ; H. Wang by which LWIR properties can be changed, however. Rather, any 1. Purdue University, USA mechanism by which the dielectric permittivity of the plasmonic 3. University of Nebraska, Lincoln, USA medium is affected can be leveraged. Here, lead zirconate titante Heterostructures of metal nanopillars embedded in oxide matrix (PZT) ferroelectric bilayers are instead employed and shown to have attracted tremendous research interests, owing to their possess a combination of LWIR tuning advantages—speed, multi- nanoscale inclusions and extraordinary properties. To obtain state operation, and scalable feature size—unavailable in approaches such structures, template or tedious nanofabrication processes demonstrated heretofore. Mechanistically, field-induced domain are mostly involved. In this work, by precise deposition condition reconfiguration alters the phonon energies defining PZT’s AC control, one-step thin film growth was used to grow oxide-metal permittivity thereby altering the gap plasmon formed between the vertically aligned nanocomposite (VAN) thin films on non-tem- ferroelectric and surrounding metals resulting in reflectance changes -1 plated substrates. Various oxide-metal systems have been achieved, of ~10% at 800 cm and a multistate unpowered response controlled including Au-BaTiO3 (BTO), Ni-BaZr0.8Y0.2O3 (BZY) and Co-BaZrO3 by the remanent polarization. The utility of ferroelectrics for tunable (BZO). Exotic properties were obtained for these unique structures. plasmonics is thus demonstrated. Sandia National Laboratories Anisotropic optical response was achieved for Au-BTO, by angu- is a multimission laboratory managed and operated by National lar-dependent and polarization reflectivity measurements, which Technology and Engineering Solutions of Sandia LLC, a wholly was further supported by extensive simulation study. Anisotropic owned subsidiary of Honeywell International Inc. for the U.S. magnetic properties were demonstrated for both Ni-BZY and Department of Energy’s National Nuclear Security Administration Co-BZO systems, which are promising for the application of under contract DE-NA0003525. high-density perpendicular magnetic storage media.

76 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

9:15 AM In this study, memristive amorphous Ta2O5 films were deposited (EAM-ELEC-S13-037-2018) Metal oxide transistors via by RF sputtering under 100 °C with 5 mTorr of gas pressure which polyethylenimine doping: Interplay of doping, microstructure, has Ar:O2 partial pressure ratio of 15:1. Various synaptic func- metal cation, and charge transport tions, such as long-term potentiation/depression (LTP/LTD) and 1 1 spike-timing-dependent plasticity (STDP), were observed in Ta O W. Huang* ; A. Facchetti 2 5 memristors using a pulse generator. Also, mechanism of synaptic 1. Northwestern University, Chemistry, USA plasticity behavior in Ta2O5 memristors, which originates from Charge transport and detailed film microstructure evolution are oxygen vacancy movements, was studied. Moreover, metaplasticity investigated in a series of polyethylenimine (PEI)-doped (from 0% property, which is higher order form of synaptic plasticity, was to 6% by weight) amorphous metal oxide (MO) semiconductor thin investigated by introducing priming stimulus before applying the films. Here, PEI doping capability in binary, ternary and quater- learning spikes in Ta2O5 memristor. nary systems demonstrates the universality of this approach for electron doping MO matrices. Systematic comparison of the effect Characterization of Materials II: Crystal Structure of different metal ions on the electron transport and film microstructure is investigated by a combination of techniques including and Properties atomic force microscopy, X-ray photoelectron spectroscopy, X-ray Room: Orange C diffraction, X-ray reflectivity, cross-section transmission electron Session Chairs: Jun Chen, University of Science and Technology microscopy, and ultraviolet photoelectron spectroscopy. Charge Beijing; Brian Foley, Georgia Institute of Technology transport measurements in thin-film transistors demonstrate that a peak in charge carrier mobility, and overall performance maximiza- 10:30 AM tion, is generally observed for an optimal PEI doping concentration. (EAM-ELEC-S13-040-2018) Origin of High Performance Optimal PEI loading resulting in the mobility peaks depends not Piezoelectrics of Pb-Based Perovskites (Invited) only on the MO elemental composition but, equally important, J. Chen*1; L. Fan1; H. Liu1; Y. Ren2; X. Xing1 on the energy level of MO matrices. This work demonstrates the 1. University of Science and Technology Beijing, Department of Physical universality of PEI electron doping ability in metal oxide system and Chemistry, China that film microstructure, morphology, and energy level are both vital 2. Argonne National Lab, X-ray Science Division, USA to understanding charge transport in these amorphous oxide blends. The studies on high performance mechanism remain debate, such as 9:30 AM MPB, monoclinic phase, and nanodomains. Revealing the piezoelec-

(EAM-ELEC-S13-038-2018) Ultrathin α-Fe2O3 Nanoflakes on tric mechanism is a key point for the development of piezoelectric TiO2 Nanotubes: Effect of Morphology on Photoelectrocatalytic materials. The main obstacle for the mechanism study is the problem Water Splitting Hydrogen Generation of electric field introduced strong texture. In this work, we have H. Han*1 performed in-situ high-energy X-ray diffraction combined with 2D geometry scattering technology to reveal the underlying mechanism 1. Los Alamos National Lab, USA for the perovskite-type Pb-based high-performance piezoelectrics.

Large-band gap metal oxide TiO2 have suitable band positions for The present in-situ method can simultaneously obtain crystal struc- photoelectrochemical cells (PECs) for solar-driven water splitting, ture, phase content, lattice strain, and domain switching as function but uses only UV light region in the solar spectrum which repre- of electric field. Firstly, a single monoclinic phase has been identified sent only about 5 % of the energy. On the other hand, α-Fe2O3 with in PZT at room temperature. Unique piezoelectric properties of the suitable bandgaps for efficient absorption in the solar spectrum monoclinic phase in terms of large intrinsic lattice strain and negli- require an external bias to drive hydrogen generation at the cathode gible extrinsic domain switching have been observed. Secondly, the due to the conduction band of α-Fe2O3 below the H2 evolution direct structural evidence has revealed that the electric-field-driven potential and have short carrier diffusion lengths. Synthesizing the continuous polarization rotation within the monoclinic plane plays metal oxide nanomaterials which have both suitable band position a critical role to achieve the giant piezoelectric response. An intrinsic to drive reaction and visible light absorbed band gap is one of the relationship between crystal structure and piezoelectric performance major challenge in PECs for water splitting field. Hetero structure of in perovskite ferroelectrics has been established.

α-Fe2O3 and TiO2 offer a potential solution to improve this problem. However, the inherent electrical conductivity resulting in the high 11:00 AM electron-hole pair recombination rate and short carrier diffusion (EAM-ELEC-S13-041-2018) Intrinsic and Extrinsic Influences on Phonon Thermal Transport Processes in Electronic Materials length of α-Fe2O3 limit its practical use. Here we report a novel hier- (Invited) archical heterostructure of α-Fe2O3 nanoflakes branched on TiO2 nanotube strategy for PECs for water splitting. On the basis of the B. Foley*1 detailed experimental results and associated theoretical analysis, we 1. Georgia Institute of Technology, George W. Woodruff School of demonstrate that suitable morphological control of α-Fe2O3 and Mechanical Engineering, USA

TiO2 plays an important role in enhancing the photoelectrochemical water splitting performance. While much of the excitement surrounding new and/or novel materials is often centered on its electrical or optical properties, 9:45 AM the thermal properties are often overlooked in the early stages of (EAM-ELEC-S13-039-2018) Synaptic Plasticity and Metaplasticity the development process. As these thermal properties can have

Behavior in Ta2O5 Thin film for Artificial Synapse Applications a profound impact on the operational performance of the mate- H. Hwang*1; J. Woo1; T. Lee2; S. Nahm2 rial/device, a better approach would be to employ electro- and/or opto-thermal co-design early in the design/discovery process. This 1. Korea University, Nano-Bio-Information-Technology Converging, presentation will focus on the characterization of thermal transport KU-KIST Graduate School of Converging Science and Technology, processes in a variety of material systems, with particular attention Republic of Korea towards the role of both structure and size-effects on phonon-dom- 2. Korea University, Department of Materials Science and Engineering, inated thermal transport. A variety of structure-property Republic of Korea relationships related to thermal transport will be explored, including An artificial synapse based on resistive random access memory octahedral-distortions in various perovskites (oxides and halides), (ReRAM) has been investigated for neuromorphic devices. phonon scattering at coherent interfaces such as ferroelastic domain *Denotes Presenter Electronic and Advanced Materials 2018 77 Abstracts

boundaries in BiFeO3, and phonon transport in solid-solutions such 12:00 PM as PZT. In addition, the impact of applied electric fields on thermal (EAM-ELEC-S13-044-2018) Probing the trap levels in the wide properties will be explored, including the modulation of phonon band gap TiO2 by Deep Level Transient Spectroscopy thermal flux through ferroelastic domain wall generation/annihila- 1 2 3 2 A. Kumar* ; S. Mondal ; G. Aman ; K. Rao tion, as well as field-induced phase transitions. The overarching goal of this presentation is to provide attendees with an improved under- 1. Indira Gandhi National Tribal University, Amarkantak, MP, INDIA, standing of phonon thermal transport which can be applied in their Department of Physics, India research. 2. Indian Institute of Science, Department of Physics, India 3. University of Cincinnati, Department of Electrical Engneering, USA 11:30 AM TiO2 is an important material due to the application in various fields (EAM-ELEC-S13-042-2018) Pump-probe measurements of of science and technology, including medicine. However, it suffers Vanadium dioxide above and below the bandgap from the enormous amount of native defects. Moreover, many of E. Radue*1; S. Kittiwatanakul1; P. E. Hopkins1 the interesting properties such as resistive switching, intrinsic n-type 1. University of Virginia, Mechanical and Aerospace Engineering, USA conductivity are governed by these. Hence, the truthful understanding of these defects will be essential and provide an insight to Vanadium Dioxide is a highly correlated material that undergoes a design the new devices based on TiO2. In this, work we have fabri- first order insulator-metal transition when heated past 340 K, with cated TiO2 thin film based Metal - Oxide - Semiconductor (MOS) a 105 order change in electrical conductivity and an ultrafast insu- capacitor to study the deep defects present in wide band gap TiO2 lator-metal transition, making it an attractive material for ultra-fast by Deep Level Transient Spectroscopy (DLTS) method. We have switches and passive thermal switches. While this transition is preferred MOS capacitor instead of p-n junction as the fabrication of characterized by both a change in band structure and a change in TiO2 based p-n junction is very difficult. Whereas, MOS capacitor is lattice symmetry, it is still unclear whether the VO2 transition is an important component of CMOS technology and DLTS investiga- primarily a Mott transition, a Peierls transition, or a combination tion on it provide all the information associated with defects which of both. Understanding this transition is important to engineering we can obtain with the p-n junction. The analysis reveals five peaks and tailoring VO2 nanomaterials. We are examining several samples in DLTS spectrum and in light of theoretical reports; we believe of VO2 films grown on different substrates (with different transition these are belonging to the oxygen vacancies and Ti interstitial related temperatures) in a pump-probe experimental set-up, with a 520 nm defects. These defects levels are located at 0.66 – 1.07 eV below the pump and a tunable probe beam ranging from 1100 nm to 2600 nm. conduction band edge of TiO2. The capture cross-sections and defect We are measuring the dynamics above and below the bandgap of densities are in the range of 4.3×10-17 – 3.2×10-19 cm2 and 1.9×1014 – VO2 films as we pump the films above the transition temperature, 2.7×1016 cm-3, respectively. and exploring how the electronic response differs as we scan across the bandgap. 12:15 PM (EAM-ELEC-S13-045-2018) Engineering ferroelectric domain 11:45 AM architectures in PbTiO3 thin films (EAM-ELEC-S13-043-2018) Identifying the fundamental E. Langenberg*2; N. Domingo1; E. Smith2; H. Nair2; H. Paik2; G. Catalan1; mechanisms that limit the performance of modern microwave 2 ceramics D. Schlom 1. Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC, N. Newman*1; A. Sayyadishahraki2; J. Gonzales1 Barcelona Institute of Science and Technology, Spain 1. Arizona State University, Materials Program, USA 2. Cornell University, Department of Materials Science and Engineering, 2. Tarbiat Modares University, Department of Materials Science and USA Engineering, Islamic Republic of Iran The ability to engineer ferroelectric domain configurations at will Miniaturization of microwave systems require low-loss tempera- can boost the developement of new functionalities in which ferro- ture-compensated ceramics with large dielectric constants. Despite electric domains and domain walls play a central role. Here we use the practical importance of achieving a small loss tangent (tan strain engineering to design different domain architectures and to δ) and near-zero temperature coefficient of resonant frequency provide experimental evidence of the strain-ferroelectric domain (τF), a fundamental understanding of the mechanisms respon- phase diagram in PbTiO3. Reactive Molecular-Beam Epitaxy is sible for determining them haven’t been established. I focus on my used to grow high-crystalline-quality PbTiO3 films, in a layer-by- group’s efforts using modern experiments and theory to identify layer growth, on several single crystal perovskite substrates, namely, the responsible mechanisms in practical materials. In one example, SrTiO3, DyScO3, GdScO3, SmScO3, PrScO3, spanning from -1.36% I show that the properties of commercial cell-phone base station compressive strain to +1.54% tensile strain. Our results show that filters, are improved by adding dopants or alloying agents, such as for large compressive strain pure c-domains PbTiO3 thin films are Ni or Co, to Ba(Zn1/3Ta2/3)O3 and Ba(Zn1/3Nb2/3)O3 to adjust τF to obtained. On reducing the compressive strain, a gradual increase of zero. This occurs as a result of the temperature dependence of εrμr the presence of a-domains embedded in a c-domain matrix takes offsetting the thermal expansion. We will show that the dominant place, giving rise to a/c domain architectures. At low/moderate loss mechanism in these commercial materials comes from spin tensile strains a competing scenario of a/c and a1/a2 domain config- excitations of unpaired transition-metal d electrons in exchange urations are found, the ratio of which can be tuned by both strain coupled clusters, particularly at reduced temperature. I will high- and thickness. At large tensile strains, a new phase seems to be light how the development of this understanding has allowed us to found: orthorhombic aa-domains with the polarization along the engineer magnetic-field tunable ultra-high Q dielectric microwave [110] direction. In summary, we show here a thorough review of resonators and filters. In another example, we show how the manu- all possible ferroelectric domain architectures that are accessible in facturer’s use of non-stoichiometric compounds reduces microwave PbTiO3 thin films and how to switch between them by selecting the loss through the reduction of the native defects responsible for epitaxial strain and thickness appropriately. performance-killing polaron transport.

78 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

Joint Session: Basic Science Symp 1 and The results obtained from these calculations enables us to obtain better insights on how material structure – such as atomic properties Electronics Symp 4 (electronegativity, ionic radius) and lattice properties (sub-lattice polaronic distortion) influences proton transport. Based on this Data Science and High-throughput Approaches II insight, we rationally come up with a design criteria to improve Room: Citrus B proton conduction in perovskite oxides. Session Chair: Ming Tang, Rice University 3:15 PM 2:00 PM (EAM-JOINT-012-2018) High Throughput Scanning Probe (EAM-JOINT-009-2018) Enhancing agile chemical selection for Microscopy of Multiferroic Thin Film Properties multifunctional ceramic through informatics (Invited) J. Steffes1; P. Ashby2; R. Cordier1; B. Huey*1 K. Rajan*1 1. University of Connecticut, Institute of Materials Science, USA 2. LBNL, Molecular Foundry, USA 1. University at Buffalo: the State Univ. of New York, Materials Design and Innovation, USA Pizeoresponse force microscopy (PFM), a variant of AFM, is often This presentation will provide and overview of computational strat- used to measure domain configurations and track switching for egies that harness statistical learning methods for the selection and ferroelectrics. We report PFM on multiferroic BiFeO3 with high design of crystal chemistry for multifunctional ceramics such as temporal and spatial density, yielding datasets of 500 million points ferroelectrics and related classes of materials. We show how data i.e. 4 orders of magnitude larger than a standard image. This is based driven methods can identify new parameters and new correlations on high-speed PFM at several frames per second, recording sample that can help to guide experimental design of new materials. The topography simultaneously with the in-plane and out-of-plane discussion will focus on one can harness the tools of data dimension- piezoresponse to monitor polarization dynamics during multiple ality reduction to rapidly identify chemical pathways for materials switching cycles. To track domain evolution through these cycles, design. unique metrics must be employed including quantifying static domain boundaries as well as dynamics such as local domain wall 2:30 PM velocities. Temporal sub-sampling and unique process identifiers (EAM-JOINT-010-2018) High-Throughput Computational improve the efficiency of identifying important signals in these Studies of Two-Dimensional Transition Metal Dichalcogenides >1000 image datasets. PFM and simultaneous conductive-probe AFM (CAFM) measurements are also reported for BiFeO cross-sec- L. Li*1 3 tions to generate through-thickness maps of domain orientation 1. Boise State University, Micron School of Materials Science and and conductivity. To assist in the visualization and quantification of Engineering, USA these coupled functional properties, Fourier analysis, image filtering, In order to quickly and effectively identify the best candidates for and multi-parametric image rendering can be employed. Such novel, desired electronic applications, we need to generate large and rich multi-dimensional, high data density investigations are critical for structural and property data through high-throughput compu- correlating microstructure with multiferroic properties. tational screening based on first-principles calculations. This 3:30 PM presentation will demonstrate our newly developed screening methods applicable to two-dimensional transition metal dichalco- (EAM-JOINT-013-2018) Towards Efficient Optoelectronic genides (2D-TMDs) for tunnel field-effect transistor applications. Material Design using Density Functional Theory, Experiments and Machine Learning TMD has the chemical formula MX2. M refers to a transition metal while X is a chalcogen. Many TMD combinations are possible. We K. Choudhary*1 combined first-principles approaches, Boltzmann transport theory, 1. National Institute of Standards and Technology, MML, USA and refined atomistic Green’s function to screen the structures, electrical, phonon and thermal properties of approximately 200 TMD We present an open access computational database for optoelec- compounds, including pristine, doping, and heterostructuring. We tronic properties of materials using density functional theory. found that atomic weight, radius, oxidation state and interfacial Fundamental electronic bandgaps and frequency dependent dielec- lattice mismatching control the properties. tric functions are obtained with OptB88vDW (OPT) functional and Tran-Blaha modified Becke Johnson potential (MBJ). At present, we 2:45 PM have 10513 OPT and 4035 MBJ bandgaps and dielectric functions. A (EAM-JOINT-011-2018) Functional Defects by Design: A High- subset of bandgap data is compared to experiments. We also carry Throughput Approach to Energy Materials Discovery (Invited) out ellipsometry experiments to validate some of our dielectric function data. MBJ functional is found to predict better bandgaps than P. Ganesh*1 OPT, so it can be used to improve the well-known bandgap problem 1. Oak Ridge National Lab, USA of DFT in a relatively inexpensive way. The peak positions in dielec- Defects and impurities introduce localized heterogeneities in solids tric function and refractive index data obtained with OPT and MBJ and decisively control the behavior of a wide range of energy tech- are in comparable agreement with experiments. We use this data nologies. Fuel cell materials, especially proton conducting fuel to train a machine learning model to predict the bandgap of any cells, are a quintessential example in this regard. We initially focus material at very low computational cost. The data is available at our on the perovskite family of compounds (such as doped BaZrO3). website: http://www.ctcms.nist.gov/~knc6/JVASP.html. We benchmark our ab initio calculations against a wide range of experimental measurements such as kelvin probe force microscopy (KPFM), scanning transmission electron microscopy (STEM), inelastic neutron scattering (INS) and atom probe tomography (APT). To obtain better insights on why certain cubic perovskite/ dopant combinations are better at conducting protons compared to others, we developed a high- throughput framework to perform scalable ab initio calculations on the Titan supercomputer. We employ this approach to calculate proton transport properties in several cubic perovskite materials with different host atoms and dopants. *Denotes Presenter Electronic and Advanced Materials 2018 79 Abstracts

ELECTRONICS DIV S1: Complex Oxide and NdTiO3. We suggest that this new line defect could be a building block for planar defects like Ruddlesden-Popper defect, which can Chalcogenide Semiconductors: Research and give us a clue to link the transition from point defects to planar Applications defects. 3:00 PM Growth and Characterization of Oxides (EAM-ELEC-S1-023-2018) A Semiconductor/VO2 Hybrid Room: Citrus A (Invited) Session Chair: Abhinav Prakash, University of Minnesota Y. Wang1; J. Shi*1 2:00 PM 1. Rensselaer Polytechnic Institute, USA

(EAM-ELEC-S1-021-2018) Highly Stoichiometric SrTiO3 Thin While strain engineering has long been considered an effective way Films Grown via Metal-organic Pulsed Laser Deposition (Invited) to edit semiconductor properties, strategy to dynamically control J. Lee*1; A. L. Edgeton1; N. Campbell2; H. Lee1; B. Noesges3; T. R. Paudel4; strain and therefore physical properties remains limited due to the J. L. Schad1; Y. Ma1; E. Y. Tsymbal4; L. J. Brillson3; D. A. Tenne5; relative insensitivity of semiconductors’ electron-lattice response M. Rzchowski2; C. Eom1 on environmental perturbations. We suggest a dynamic approach 1. University of Wisconsin-Madison, Materials Science and Engineering, of strain engineering that takes advantage of the colossal strong USA correlation effect in VO2 micron beams. By triggering the metal- 2. University of Wisconsin-Madison, Physics, USA insulator phase transition in VO2 via temperature, we translate the 3. Ohio State University, Physics, USA strain and strain patterns from VO2 to the wurtzite semiconductor 4. University of Nebraska, Lincoln, Physics and Astronomy, USA CdS, which in turns leads to the modulation of CdS’s electron-lattice 5. Boise State University, Physics, USA interactions. As a result, CdS’s band structure is engineered being a first-order nonlinear function of temperature. Our finding agrees Pulsed laser deposition (PLD) has been widely used for fabri- well with the prediction via deformation potential theory and k●p cation of complex oxide thin films and their heterostructures. method. For the first time, it suggests strong correlation effect in However, a precise control of cation stoichiometry in complex strongly correlated oxides could be very promising as new approach oxide thin films to obtain bulk single crystal properties is chal- for effective strain engineering. It may outperform several other lenging due to the non-equilibrium nature of PLD growth. Here, approaches in terms of dynamicity and manipulability since any we demonstrated highly stoichiometric SrTiO3 thin films via a perturbation (temperature, electric field, pressure) that could trigger near-equilibrium synthesis technique, metal-organic pulsed laser phase transition in strongly correlated oxides could lead to property deposition (MOPLD) where titanium tertaisopropoxide (TTIP) is modulations in the as-grown semiconductors. used as a Ti source during the laser ablation of a SrO target. X-ray diffraction and Raman spectroscopy confirm there is a stoichio- 3:30 PM metric SrTiO3 growth window for a wider flux range of TTIP. By (EAM-ELEC-S1-024-2018) Pathway to p-type doping of metal- comparing electronic properties of the two dimensional electron oxide semiconductors gas at LaAlO3/SrTiO3 interfaces, we demonstrated that the quality of F. P. Sabino*1; A. Janotti1 SrTiO films grown via MOPLD is comparable to bulk single crystal 3 1. University of Delaware, Materials Science and Engineering, USA SrTiO3. The relationship among stoichiometry, point defects in SrTiO3 films, electrical properties of LaAlO3/SrTiO3 interfaces will be Metal-oxide semiconductors form a large class of materials with discussed. high technological importance for a wide range of applications, including transparent contacts for solar cells and LEDs, transparent 2:30 PM transistors, and water splitting. In general, oxide semiconductors (EAM-ELEC-S1-022-2018) Atomic and electronic structure of display n-type conductivity which is associated with a typically point, line, and planar defects in perovskite oxides (Invited) low-energy conduction-band-minimum with respect to vacuum, i.e., J. Jeong*1; H. Yun1; M. Topsakal1; P. Xu1; A. Prakash1; B. Jalan1; A. Mkhoyan1 high electron affinity. In addition, most of the impurities are shallow 1. University of Minnesota, Chemical Engineering and Materials donors, easily giving up an electron to the conduction band. Making Science, USA oxide semiconductors p-type, in contrast, is quite challenging, though highly desirable for many applications. The valence band Perovskite oxides have demonstrated remarkable properties, in the in oxides, composed mainly by oxygen p-orbitals, is quite low with form of bulk, interfaces, or heterostructures, such as room-tem- respect to vacuum, which translates into very high ionization poten- perature ferroelectricity, giant piezoelectricity, quantum oscillation, tials. Besides compensation by native donor defects, the hole in the two-dimensional superconductivity, etc. The chemical diversity, valence band in this class of oxides has a tendency for self-trapping, stability under off-stoichiometry, and variety of crystal symme- becoming localized in the form of a small polaron, accompanied tries in the perovskite structure make it a natural host for a range by a local lattice distortion. Using density functional calculations of defects as well. The role played by defects in the basic proper- based on the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, we ties of materials cannot be overstated, and it is critical to control explore the relation between the local lattice distortions associated such defects for future application. Here atomic-resolution analyt- with the localized hole due to an acceptor impurity and the position ical scanning transmission electron microscopy is used to study of the acceptor transition level in the gap of SrTiO3 and TiO2. Our the local atomic and electronic structure of point, line, and planar results open a path to p-type doping in this class of materials. defects of perovskite oxides including doped SrTiO3, BaSnO3, and NdTiO3. Strain analysis using annular dark-field images and simulation allows us to directly detect the interstitials in SrTiO3 film and to identify their valence state. Various Ruddlesden-Popper defects were analyzed using atomic-resolution electron energy-loss spectroscopy and electron dispersive x-ray spectroscopy. We also report the detailed analysis of the inner structure of a novel line defect in

80 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts

ELECTRONICS DIV S8: Multifunctional 3:00 PM (EAM-ELEC-S8-032-2018) Tuning the Plasma Frequency in Nanocomposites Correlated Transition Metal Oxides (Invited) T. Birol*1 Functionalities: Electronic 1. University of Minnesota, USA Room: Orange D Session Chair: Ryan Comes, Auburn University Transparent conductors, materials that bring together electrical conductivity with optical transparency, are usually designed starting 2:00 PM with a wide transparent insulator, which is then doped to intro- (EAM-ELEC-S8-030-2018) Origin of Gap State Photoemission in duce charge carriers. However, this approach is often limited in the n-SrTiO3(001) (Invited) maximum conductivity that can be obtained because of both defect S. Chambers*1 scattering and doping bottlenecks. An alternative approach is to design a metal that has weak interband absorption and a plasma 1. Pacific Northwest National Laboratory, Physical and Computational frequency that is suppressed below the visible spectrum. Design Sciences Directorate, USA principles that employ different features in the band structure, as

SrTiO3 (STO) is a prototypical oxide semiconductor of considerable well as electronic correlations have been put forward. We present current interest. Bulk STO crystals have been used for years as both a systematic first principles study of the effect of biaxial strain, the substrate and an active ingredient in oxide heterostructures. For octahedral rotations, and layering on the transparent conducting instance, there are by now over 1000 papers on the LaAlO3/SrTiO3 properties of d1 perovskites. We employ Denstiry Functional Theory (LAO/STO) heterojunction in which conductivity is activated in in conjunction with Dynamical Mean Field Theory (DFT+DMFT) to STO by the deposition of LAO. The top few nm of the STO substrate predict the correlation induced suppression of the plasma frequency constitute the channel in LAO/STO based devices. As STO is doped and show that it can be significant even in the 4d transition metal n-type, several photoemission studies have noted the presence of oxides. We show that factors such as polyhedral connectivity induce one feature near the Fermi level (the “metallic band”) and a broader changes much more significant than strain or octahedral rotations in feature deeper in the gap (the “in-gap state”). The same is true when weakly correlated oxides. bulk STO(001) surfaces are irradiated with a synchrotron beam; a two-dimensional electron gas forms as O vacancies are created and Functionalities: Electrochemical the same two bands appear. While the metallic band intensity scales Room: Orange D with the donor concentration, the origin of the in-gap state(s) is less clear. Proposed explanations range from correlation effects to a Session Chair: Abhinav Prakash, University of Minnesota splitting off from the metallic band, leading to localized states. All 4:00 PM explanations offered to date involve intrinsic effects. We have carried (EAM-ELEC-S8-033-2018) Self-assembled metal nanopillars out a study aimed at identifying the physical cause of the in-gap state embedded in oxide semiconductor photoelectrode for in Nb:STO(001) specimens. Our results point to Sr vacancies. These photoelectrochemical water splitting (Invited) deep-level acceptors trap electrons from Nb donors. In this talk, I 1 will present spectroscopic evidence for this conclusion. R. Takahashi* 1. Institute for Solid State Physics, University of Tokyo, Japan 2:30 PM (EAM-ELEC-S8-031-2018) Application of metamaterial Production of hydrogen gas by direct solar energy conversion in nano-engineering for increasing the superconducting critical a photoelectrochemical cell is one possible technique for devel- temperature (Invited) oping a sustainable energy system. Nanostructure designs have been investigated to enhance the energy conversion efficiency of M. Osofsky*1; V. Smolyaninova2; T. Gresock2; S. Saha3; B. Yost2; C. Jensen2; 1 1 5 3 3 photoelectrochemical water splitting electrodes. Here, we have J. Prestigiacomo ; H. Kim ; N. Bassim ; R. Greene ; I. Smolyaninov demonstrated a self-organized nanocomposite photoelectrode 1. Naval Research Laboratory, USA to increase the efficiency of photocarrier separation and electro- 2. Towson University, USA chemical energy conversion. Self-assembled metal nanopillars in 3. University of Maryland, USA a semiconductor thin film were found to form tubular Schottky 5. McMaster University, Canada junctions around each pillar and strongly enhance the photocar-

We have demonstrated that the metamaterial approach to dielec- rier transport efficiency. Ir-doped SrTiO3 with embedded Ir metal tric response engineering increases the critical temperature of a nanopillars exhibits good operational stability in a water oxidation composite superconductor-dielectric system in the epsilon near reaction and high energy conversion efficiency. zero (ENZ) and hyperbolic regimes. To create such metamaterial 4:15 PM superconductors three approaches were implemented. In the first (EAM-ELEC-S8-034-2018) Cathode/electrolyte nanocomposite approach, mixtures of tin and barium titanate nanoparticles of films for enhanced 3D solid-state batteries varying composition were used. An increase of the critical tempera- 1 ture of the order of 5% compared to bulk tin has been observed for a M. Huijben* 40% volume fraction of barium titanate nanoparticles. Similar results 1. University of Twente, Netherlands were also obtained with compressed mixtures of tin and strontium The successful application of all-solid-state batteries depends titanate nanoparticles. In the second approach, we demonstrate the strongly on the enhancement of energy density and lifetime, which use of Al O -coated aluminium nanoparticles to form an ENZ core- 2 3 are dependent on the nature of the interfaces between the electrodes shell metamaterial superconductor with a T that is three times that c and electrolyte. Mastering control of these interfaces is identified as of pure aluminium. In the third approach, we demonstrate a similar a grand challenge in battery research, being more important than T enhancement in thin Al/Al O heterostructures that form a hyper- c 2 3 designing new electrode and electrolyte materials. To increase the bolic metamaterial superconductor. IR reflectivity measurements volumetric energy and power densities, 3D battery geometries can confirm the predicted metamaterial modification of the dielec- be applied. Self-assembled vertically aligned nanocomposite thin tric function thus demonstrating the efficacy of the metamaterial films have been grown by us for the first time for battery applica- approach to T engineering. c tions to create electrode/electrolyte nanocomposites, consisting of two immiscible perovskite/spinel phases. A promising high voltage

*Denotes Presenter Electronic and Advanced Materials 2018 81 Abstracts cathode material is the spinel LiMn2O4, while a promising electrolyte ELECTRONICS DIV S13: Advanced material is the perovskite LixLa1-xTiO3, where the partially occupied Li and La sites provide an interconnected pathway for lithium Electronic Materials: Processing, Structure, migration. We have studied LiMn2O4 - LixLa1-xTiO3 nanocomposite Properties, and Applications thin films, which have been grown by PLD on conducting Nb-doped

SrTiO3 substrates with different crystal orientation ((001), (111) and (110)). As the crystal structure of the electrode nanopillars, Materials Design, New Materials and Structures, electrolyte matrix and their interfaces will determine the lithium Their Emerging Applications II diffusion mechanism, variations have been applied to the size and Room: Orange C orientations of the crystal structures to characterize the relationship Session Chair: Ian Reaney, University of Sheffield between them. 2:00 PM 4:30 PM (EAM-ELEC-S13-046-2018) Dynamics of Conducting Domain

(EAM-ELEC-S8-035-2018) Three-Dimensional Nanostructured Walls in Polycrystalline BiFeO3 and its Effect on Macroscopic Oxides Heterostructures for Enhanced Photoelectrochemical Electrical and Electromechanical Properties (Invited) Performance T. Rojac*1; A. Bencan1; H. Uršič1; B. Jancar1; M. Makarovic1; A. Bradesko1; I. Choi1; H. Jeong1; J. Kim*1 B. Malic1; G. Drazic3; L. Liu4; J. Daniels4; D. Damjanovic2 1. Pohang University of Science and Technology(POSTECH), Materials 1. Jozef Stefan Institute, Electronic Ceramics Department, Slovenia Science and Engineering, Republic of Korea 2. Swiss Federal Institute of Technology in Lausanne - EPFL, Ceramics

Three-dimensional nanostructured oxides thin films materials Laboratory, Switzerland fabricated by electron-beam oblique-angle deposition and their 3. National Institute of Chemistry, Laboratory for Materials Chemistry, application for photo-electrodes in photoelectrochemical (PEC) Slovenia cells are presented. A helical WO array was fabricated, followed 4. University of New South Wales, School of Materials Science and 3 Engineering, Australia by subsequent coating with BiVO4 to form a heterojunction. The combination of effective light scattering, improved charge separa- Domain walls (DWs) are dynamic interfaces contributing domi- tion and transportation and an enlarged contact surface area with nantly (>50%) to the macroscopic piezoelectric response of electrolytes due to the use of the BiVO4-decorated WO3 helical polycrystalline ferroelectrics. Only recently, however, it has been nanostructures led to the photocurrent density of approximately demonstrated that DWs can exhibit their own properties, such as 5.35 mA/cm2 was achieved at 1.23 V versus the reversible hydrogen elevated electrical conductivity, making the local-global proper- electrode. In addition, we demonstrated a simple yet highly effec- ties relationship even more complex. Two key questions open up: tive hybrid conductive distributed Bragg reflector that functions i) which is the mechanism governing the DW conductivity and as both an optical filter as well as a counter-electrode for the rear ii) how does this conductivity affect DW dynamics and macroscopic dye-sensitized solar cell for a tandem cell configuration. The hybrid piezoelectric properties? In this contribution, we will show that DWs conductive distributed Bragg reflectors were designed to be trans- in polycrystralline BiFeO3 tend to accumulate charged defects during parent to the long-wavelength part of the incident solar spectrum the aging period. Using atomic-resolution microscopy we identify for the rear solar cell, while reflecting back the short-wavelength the defects as Bi vacancies and Fe4+ states, explaining the p-type photons which can then be absorbed by the front photoelectrochem- (Fe4+-related) electrical conduction at DWs. Domain switching ical electrode for enhanced photocurrent generation. studies and analyses of the piezoelectric response as s function of driving field parameters and temperature suggest that the local 4:45 PM conductivity has a marking effect on the macroscopic properties

(EAM-ELEC-S8-036-2018) Tuning the Electronic Structure of of BiFeO3. The particular piezoelectric behavior, such as strong NiO by Li doping for Electrocatalytic Water Oxidation (Invited) enhancement of nonlinear hysteretic response at low frequen- K. H. Zhang*1 cies and negative phase angle, arising from conducting DWs, is 1. Xiamen University, College of Chemistry and Chemical Engineering, confirmed by in-situ X-ray diffraction studies. China 2:30 PM Earth-abundant transition metal (TM) oxides are excellent mate- (EAM-ELEC-S13-047-2018) Oxygen deficient gadolinium doped rials as electrocatalysts for oxygen evolution reaction (OER). It has ceria as colossal dielectric constant and varistor thin film material been proposed that similar to the d-band theory in metal catalysts, M. Hadad1; P. R. Muralt*1 the intrinsic OER activity of TM oxides is strongly linked with their 1. EPFL, Materials Science and Engineering, Switzerland electronic structures, i.e., transition metal cations with an occupa- tion of eg=1 showing a high OER activity. This provides guideline for The discovery of giant electrostriction (GES) in thin films of Gd rational design of electrocatalysts. We have synthesized Li doped NiO doped ceria raised the question of dielectric anomalies, because (LixNi1-xO, x= 0, 0.09, 0.17, 0.33 and 0.5) powders and found the mate- high electrostriction in inorganic materials is linked to high dielec- rials show increasing catalytic activity for OER as x increases, with tric constants. We have shown that the GES effect in Ce0.8Gd0.2O2-x comparable OER activity to that of precious IrO2 when x=0.5. The thin films is quite slow, typically limited to below 1 kHz, and that dependence of structure and electronic properties on composition it is due to additional oxygen vacancies caused by reducing process were systematically investigated using high-resolution X-ray photo- conditions during film deposition. Such additional vacancies emission spectroscopy (XPS) and X-ray absorption (XAS), and density are compensated by the formation of Ce3+ ions with an occupied functional theory (DFT) calculations. NiO is a wide bandgap (Eg=3.6 4f state, forming small polarons, which propagate by hopping. eV) semiconductor with a nominal charge state of Ni2+ (eg2), while Ni Our experiments showed that GES films exhibited very high 3+ in the other end member Li0.5Ni0.5O has a nominal charge state of Ni dielectric constants of over 1000. Dielectric spectroscopy reveals a (eg1). O-K edge XAS indicates development of unoccupied states at Maxwell-Wagner relaxation due to a series RC element, formed by 0.5 eV above the top of valence band (VB) with increasing Li doping. the combination of strong leakage through the bulk with an acti- These experimental results supplemented with DFT calculations vation energy of 0.51 eV, and an interface barrier layer. A strong established a direct correlation between the enhancement of catalytic universal dielectric relaxation behavior is observed. The interface activity with the change of electronic structure. layer is formed by post-oxidation in case of Pt electrodes, and by

82 Electronic and Advanced Materials 2018 *Denotes Presenter Abstracts oxide scale formation in case of Al bottom electrodes. Conduction 3:15 PM through the interface layers is controlled by higher activation ener- (EAM-ELEC-S13-050-2018) Detailed Investigation of gies (1.2 eV), leading varistor-type IV-curves. All these features Thermoelectric Properties of A-site Doped Sr2TiMoO6 Based recall very much colossal dielectric constant materials such as Double Perovskites CaCu Ti O thin films. 1 1 3 4 12 M. Saxena* ; T. Maiti 2:45 PM 1. Indian Institute of Technology Kanpur, Materials Science and Engineering, India (EAM-ELEC-S13-048-2018) Transparent Heteroepitaxy (Ba, La) SnO3/Muscovite for Flexible Optoelectronics / // Recently double perovskites (A2B B O6) have been investigated as C. Yang*1; M. Yen1; K. Kim2; Y. Chu1 thermoelectric materials due to good combination of high Seebeck 1. National Chiao Tung University, Materials Science and Engineering, coefficient, good electrical conductivity and low thermal conduc- Taiwan tivity. In general, double perovskite materials show high Seebeck 2. Seoul National University, Physics and Astronomy, Republic of Korea coefficient, however they suffer from low electrical conductivity. Electrical conductivity of these materials needs to be improved to Over the past decade, there have been dramatic technological develop efficient thermoelectric devices. In the present work, envi- advances in portable electronics, flexible electronics, multifunctional ronment friendly, non-toxic double perovskites AxSr2-xTiMoO6 windows, and numerous other devices that feature transparent (A=Ba, La) have been synthesized by solid-state reaction process. electrodes. Transparent conducting oxides (TCO) have served Sintering of these ceramics has been done under reducing atmo- as fundamental components in advanced optoelectronic devices sphere to obtain single phase compound. The electrical conductivity spanning solar cells, light emitting diodes, thin film transistors, and Seebeck coefficient were simultaneously measured from room photocatalysis, flat panel displays, and energy efficient windows. As temperature to 1273 K. Thermopower (S) measurement confirmed there is an increasing demand in next-generation devices with high the conductivity switching from p-type to n-type behaviour at performance, improving the mobility is an essential issue for devel- higher temperature. XPS measurement has been carried out to eval- oping transparent logic devices. Lanthanum-doped barium stannate uate the source of charge carries and oxidation states of cations in (Ba, La)SnO3 (BLSO) is a new TCO with high electron mobility in these ceramics. Conductivity mechanism of these double perovskites perovskite structure which captured significant attention in the last has been found to be governed by small polaron hopping model. decade. In this study, we intend to grow BLSO thin film heteroep- Temperature dependent Seebeck coefficient has been explained itaxially on flexible transparent mica substrates by pulsed laser using an analytical model for coexistence of low mobility oxygen deposition (PLD) process to achieve the flexible TCO with the elec- vacancies and high mobility electrons in these oxides. tron mobility higher than 100 cm2/(Vs). The combination of BLSO and muscovite exhibits not only excellent electrical properties but also optical and flexible characteristics. This offers a pathway to fabricate flexible transparent high-power functional devices for optoelectronic applications. 3:00 PM (EAM-ELEC-S13-049-2018) Dependence of leakage on polarization and its implications for resistive switching B. Misirlioglu*2; O. M. Moradi2; C. M. Sen2; L. Pintilie1; A. Boni1 1. NIMP, Romania 2. Sabanci University, Faculty of Engineering and Natural Sciences, Turkey

In this work, we present on the variability of the Schottky effect in Ba1-xSrxTiO3 films (BST, x=0, 0.5) grown on 0.5% Nb doped SrTiO3 substrates with top Pt electrodes (NSTO/BST/Pt). Films show leakage accompanied by varying degrees of hystereses in the current- voltage (I-V) measurements along the film normal depending on Sr content. We focus on I-V behavior of our samples in the light of thermodynamic theory coupled with equations of semiconductors, allowing us to unambigously determine the electronic character of the defects and related band bending effects in our samples. The extent of asymmetry and the hystereses in the I-V curves are shown to be controlled by the polarization induced interface effects. Amplitude of the ferroelectric polarization, which is a function of composition here, has a strong impact on leakage currents in forward bias while this effect is much weaker under negative bias. The latter occurs as any non-zero polarization pointing away from the NSTO substrate causes depletion of carriers at the NSTO side of the NSTO/BST interface. Such an occurence increases the energy gap between the Fermi level and the conduction band, thereby also reducing the bulk conduction through the film. Dependence of leakage currents on polarization direction points out to the possibility of a non-destructive read-out route in ferroelectric films much thicker than tunnel junctions.

*Denotes Presenter Electronic and Advanced Materials 2018 83 Author Index * Denotes Presenter

A Blanchet, M...... 75 Cho, J...... 75 Abernathy, D...... 71 Blendell, J...... 11, 22 Cho, S...... 47, 50 Acosta, M...... 39 Boluki, S...... 68 Cho, S. B...... 43 Agarwal, R...... 63 Bolvardi, H...... 21 Choi, I...... 82 Ahn, E...... 75 Boni, A...... 83 Choi, S.* ...... 64 Aigner, R.* ...... 14 Bonnough, S. W.* ...... 32 Choi, Y...... 25 Aimi, A...... 67 Boona, I...... 45 Chopdekar, R. V.* ...... 47 Akama, A...... 28 Booth, J...... 14, 23, 24 Chou, K...... 44 Akkopru Akgun, B.* ...... 16 Bor, B...... 21 Choudhary, K...... 60 Al-Aaraji, M. N.* ...... 35 Borman, T. M...... 19 Choudhary, K.* ...... 79 Al-Hamed, F. H.* ...... 36 Borman, T. M.* ...... 29 Christianson, A...... 71 Alamgir, F. M.* ...... 42 Boston, R.* ...... 26 Chu, P...... 44 Albe, K...... 73 Bowes, P...... 24 Chu, Y...... 83 Alem, N.* ...... 25 Bozin, E...... 58 Chyasnavichyus, M...... 68 Alpay, P...... 12, 36, 46 Bradesko, A...... 34, 82 Ciobanu, C...... 66 Alpay, P.* ...... 46 Brahlek, M.* ...... 74 Clark, M...... 49 Altermann, F. J...... 11 Braun, J. L...... 19, 30 Clarke, D. R.* ...... 18 Altermann, F. J.* ...... 11 Brennan, R. E...... 54 Cockayne, E.* ...... 42 Aman, G...... 78 Brennecka, G. L...... 14, 40, 66 Collings, E. W...... 39 An, G...... 37 Brenner, D...... 29 Colton, Z.* ...... 40 An, L...... 40 Brillson, L. J...... 55, 80 Comes, R.* ...... 75 An, L.* ...... 41 Brodie, J.* ...... 41 Cooper, V. R...... 46 Anand, G...... 50 Brova, M. J...... 40 Cordes, N...... 45 Anderson, K.* ...... 22 Brova, M. J.* ...... 33 Cordier, R...... 79 Anusca, I...... 35 Brown, A...... 48 Cotroneo, V...... 65 Arenholz, E...... 25, 76 Brumbach, M...... 29 Culbertson, C. M...... 57 Arroyave, R.* ...... 68 Brydson, R...... 48 Asel, T. J...... 55 Bud’ko, S...... 17 D Ashby, P...... 79 Budisuharto, A...... 71 Damjanovic, D...... 45, 70, 82 Ashton, M...... 35, 59 Bullard, T...... 16, 31, 38, 39 Daniels, J...... 45, 70, 71, 82 Aslam, Z...... 48 Bullard, T.* ...... 32 Davila-Rodriguez, J...... 24 Asmara, T. C...... 49 Bulmer, J...... 31, 32 Dawes, C...... 19 Atcitty, S...... 29 Burrows, D. N...... 65 Dawley, N.* ...... 23 Ayrikian, A...... 39 Butler, B. D.* ...... 19 De Souza, R. A...... 56, 62 De Souza, R. A.* ...... 9 B C Dean, J. S...... 27, 37 Backman, L...... 19 Cabral, M. J.* ...... 64 DeCost, B...... 59 Baczkowski, M...... 20 Cai, B...... 33 Dedon, L...... 15, 60 Baeumer, C...... 56 Cai, L.* ...... 14 Dehm, G...... 21 Bahmer, M...... 49 Cain, M...... 66 Denis, L. M.* ...... 57 Baker, A...... 19 Campbell, N...... 28, 55, 80 DeRoo, C...... 65 Balciunas, S...... 35 Caneld, P. C...... 17 Detlefs, C...... 70 Bale, H...... 45 Cann, D...... 37, 40, 58 Di Bernardo, A...... 31 Baltianski, S...... 54 Cao, D. H...... 43 Dickens, P.* ...... 29 Banys, J...... 34 Cao, Y...... 25 Dickey, E. C...... 33, 34, 64 Banys, J.* ...... 35 Carter, J...... 71 Dickey, E. C.* ...... 41 Barth, T...... 44 Carter, J.* ...... 10 Dittmann, R...... 56 Baskaran, A...... 53 Catalan, G...... 78 Dkhil, B...... 35 Bassim, N...... 81 Chakhalian, J...... 25 Dmowski, W...... 71 Bayer, T. J...... 10, 16 Chambers, S.* ...... 81 Dolgos, M...... 43, 57 Bayer, T. J.* ...... 71 Chan, H. M...... 22 Dolgos, M.* ...... 49 Bedair, S...... 15 Chan, M. K...... 43 Domenech, B...... 21 Beechem, T. E.* ...... 76 Chan, S.* ...... 21 Domingo, N...... 78 Bell, A. J.* ...... 65 Chang, S...... 63 Dong, Y...... 60 Belovickis, J...... 35 Chang, Y...... 33, 40 Donovan, B. F.* ...... 18 Bencan, A...... 82 Chawla, N...... 45 Dougherty, E. R...... 68 Benke, D...... 21 Chen, F...... 72 Doyle, B...... 72 Benoit, R...... 15, 16 Chen, J.* ...... 77 Drazic, G...... 82 Berger, S...... 66 Chen, K...... 10 Drisko, J...... 24 Berweger, S...... 23 Chen, L...... 71 Drisko, J.* ...... 24 Bhattacharya, A...... 10 Chen, L.* ...... 22, 52 Du, Y.* ...... 72 Bhattacharyya, R.* ...... 73 Chen, T...... 60 Dudney, N...... 61 Bian, J.* ...... 20 Chen, W.* ...... 13 Dürrschnabel, M...... 39 Billinge, S...... 58 Chen, Y...... 66, 72 Dursun, S...... 51 Birol, T...... 74 Chen, Y.* ...... 59 Dursun, S.* ...... 33 Birol, T.* ...... 81 Cheng, C. Y.* ...... 16 Dwivedi, S...... 61 Bishara, H.* ...... 66 Cheng, J...... 9 Dycus, J...... 24 Biswas, A.* ...... 63 Cheong, S...... 22 Dyer, P...... 36, 46 Blair, V. L.* ...... 54 Chi, M.* ...... 61 Dynys, F...... 36, 62

84 Electronic and Advanced Materials 2018 Author Index

E Garrity, K. F...... 42 Heisig, T.* ...... 56 Ebbing, C...... 17, 31, 38 Gaskins, J...... 28 Henderson, K...... 45 Edgeton, A. L...... 80 Gautum, B...... 31, 38 Hennig, E...... 51 Egami, T...... 71 Gemeiner, P...... 35 Hennig, R. G...... 34, 35, 59, 60 Egami, T.* ...... 58 Genenko, Y. A...... 71 Henry, M. D...... 28 Einarsrud, M...... 33, 34 Gheorghiu, N.* ...... 17, 38 Herisson de Beauvoir, T...... 27 Eisenbach, M...... 46 Gibbons, B...... 16, 65 Herisson de Beauvoir, T.* ...... 20 El-Faouri, S.* ...... 40 Gibbons, B.* ...... 49 Heron, J...... 25 Elissalde, C...... 20 Giuntini, D...... 21 Herrera, G. M.* ...... 12 Engel-Herbert, R...... 74 Glaum, J...... 33 Hertz, E...... 65 Eom, C...... 28, 55, 80 Glaum, J.* ...... 34 Hilliker, M...... 37 Esteves, G...... 57 Gleich, S...... 21 Hinterstein, M...... 27 Etter, M...... 57 Gluhovic, D...... 35, 59 Hinterstein, M.* ...... 57 Evans, J. T.* ...... 33 Goglio, G...... 20 Hirose, S...... 12 Goldflam, M...... 76 Hoffman, J...... 69 F Golt, M. C.* ...... 67 Hoffmann, C...... 13 Facchetti, A...... 77 Gonzales, J...... 78 Hoffmann, M. J...... 11, 27, 57 Falco, S...... 53 Gorzkowski, E...... 20, 46 Holmestad, R...... 76 Fan, L...... 77 Gorzkowski, E.* ...... 22, 39 Holtz, M...... 23 Fan, Q...... 26 Graham, S...... 18 Hong, S.* ...... 63 Fan, Z.* ...... 64 Grande, T...... 58 Hong, X...... 48 Fancher, C.* ...... 13 Grant, D...... 63 Hong, X.* ...... 63 Fang, S...... 69 Gray, A.* ...... 56 Hong, Y...... 72 Fanton, M. A...... 33, 40 Greaney, P. A...... 43 Hong, Z...... 52 Farghadany, E.* ...... 62 Green, R. J.* ...... 55 Hopkins, P. E...... 19, 25, 28, 30, 78 Fast, D...... 43, 49 Greene, R...... 81 Hossain, M. D...... 29 Fast, D.* ...... 59 Gresock, T...... 81 Hou, D...... 57, 58, 64 Feighan, J...... 31 Gries, U...... 56 Huang, D...... 69 Feldman, A...... 24 Grimley, C.* ...... 34 Huang, J...... 31, 38 Fennie, C...... 23 Grimley, E. D...... 24 Huang, J.* ...... 76 Ferdinandus, M...... 32 Grimley, E. D.* ...... 9, 25 Huang, W.* ...... 77 Ferri, K...... 19 Grove, K...... 16, 49 Huddleston, W.* ...... 36, 62 Feteira, A...... 48 Grutter, A...... 76 Huey, B...... 70 Fettkenhauer, C...... 35 Gunning, B...... 29 Huey, B.* ...... 79 Feygenson, M...... 58 Guo, E.* ...... 48 Hughes, L. A.* ...... 54 Finkel, P...... 66 Guo, H...... 19 Huijben, M.* ...... 81 Finkel, P.* ...... 13 Guo, J...... 13, 20, 27 Hutter, H...... 39 Finnis, M. W.* ...... 9 Guo, J.* ...... 19 Hwang, H...... 51 Floyd, R.* ...... 27 Gupta, S. K.* ...... 37 Hwang, H.* ...... 77 Foley, B. M...... 28 Gurdal, A...... 13, 33 Hwang, S...... 61 Foley, B.* ...... 18, 77 Forrester, J...... 48 H I Forrester, J. S...... 58 Hadad, M...... 82 Ihlefeld, J...... 28, 29, 76 Fox, A...... 49 Hagerstrom, A...... 14, 23 In-Tae, S...... 73 Fox, A.* ...... 65 Hagerstrom, A.* ...... 23 Irving, D...... 24 Fox, G. R...... 16 Hall, D. A...... 48 Ishikawa, M...... 13 Freeman, C.* ...... 50 Hall, D. A.* ...... 71 Ito, Y.* ...... 13 Freitag, S...... 45 Hallsteinsen, I.* ...... 76 Ivanov, M...... 35 Frolov, T.* ...... 52 Han, H.* ...... 77 Ivanov, M.* ...... 34 Frömling, T...... 10 Han, J...... 10 Ivy, J.* ...... 40 Frömling, T.* ...... 39, 73 Han, M...... 48 Iyasara, A...... 26 Fry, A...... 54 Handley, C...... 50 Fu, Z...... 53 Handwerker, C...... 11, 22 J Fuentes-Cobas, L...... 12 Harding, J...... 27, 37, 50 Jackson, T...... 65 Fujimoto, K.* ...... 67 Harrington, G.* ...... 75 Jain, A...... 60 Fulanovic, L...... 34 Harrington, T...... 29 Jain, A.* ...... 67 Funakubo, H...... 13, 28, 65 Harris, D. T...... 30 Jalan, B...... 80 Harris, D. T.* ...... 28 Jalan, B.* ...... 74 G Harris, W.* ...... 45 Jana, A.* ...... 53 Gabor, U...... 19 Harrison, N. M...... 9 Jancar, B...... 82 Gabriel, J...... 59 Hartman, S. T.* ...... 43 Janotti, A...... 80 Gabriel, J. J.* ...... 60 Haskel, D...... 25 Janotti, A.* ...... 69 Gandy, A. S...... 27 Hattrick-Simpers, J...... 59 Jaramillo, R.* ...... 56, 69 Ganesh, P...... 68 Haugan, T. J...... 16, 17, 31, 32, 38, 39 Jeen, H...... 63 Ganesh, P.* ...... 79 Haugan, T. J.* ...... 31, 38, 39 Jeen, H.* ...... 75 Gao, L.* ...... 51 Haugen, A. B...... 70 Jennings, D.* ...... 41 Gao, P...... 36 He, Q.* ...... 63 Jensen, C...... 81 Gao, R...... 15 Heath, J. P.* ...... 27, 37 Jeon, N...... 43 Gao, R.* ...... 60 Hebert, R...... 12, 36 Jeon, T...... 75 Garbozi, E...... 24 Hefferan, C...... 10 Jeong, H...... 82 García, R. E...... 53 Heinonen, O...... 36, 46 Jeong, J.* ...... 80

*Denotes Presenter Electronic and Advanced Materials 2018 85 Author Index

Ji, W...... 53 Kriven, W. M...... 53 Lu, X...... 23 Ji, X...... 43 Krogstad, J. A.* ...... 21 Luo, A...... 60 Jia, C...... 26 Kumar, A.* ...... 78 Luo, J...... 9, 32 Jia, J.* ...... 30 Kumar, S.* ...... 61 Luo, J.* ...... 52 Jian, G.* ...... 74 Kuna, L...... 46 Lupascu, D. C...... 35 Jiang, B...... 58 Kuna, L.* ...... 36, 46 Jiang, X...... 48 Kupp, E. R...... 33, 40 M Jin, K.* ...... 30 Kurosawa, M...... 13 Ma, C...... 26 Jishi, R...... 16 Kursumovic, A...... 47 Ma, X...... 24 Johnson, B. S...... 41 Kusne, A.* ...... 59 Ma, Y...... 80 Johnson, M...... 37 Kutnjak, Z...... 34 MacManus-Driscoll, J...... 47 Johnson, S. D...... 39 Kwak, I...... 63 MacManus-Driscoll, J.* ...... 41 Jones, J. L...... 41, 57, 58 Kwong, K...... 37 Mahjouri-Samani, M.* ...... 69 Jones, J. L.* ...... 64 Maier, R. A...... 42 Jones, N...... 13 L Maiti, T...... 83 Jorgensen, M...... 71 Lackner, G...... 35 Majkut, M...... 13 Josse, M...... 20 LaFlam, J...... 18 Makarovic, M...... 13, 51, 82 Lanagan, M...... 16, 19 Maksymovych, P...... 68 K Lange, K.* ...... 31 Malic, B...... 34, 70, 82 Kabos, P...... 23 Langenberg, E.* ...... 78 Mangeri, J...... 36, 46 Kalkur, T. S.* ...... 14 Lavery, L...... 45 Manjón Sanz, A. M.* ...... 57 Kan, D.* ...... 75 Law, S.* ...... 68 Manna, S...... 66 Kang, C...... 50 LeBeau, J...... 9, 25, 64 Mannodi-Kanakkithodi, A.* ...... 43, 67 Kang, X...... 27 LeBeau, J.* ...... 24 Mantri, S.* ...... 45 Kaplan, W. D...... 11 Lee, C...... 23 Maria, J...... 19, 25, 27, 28, 29, 30 Kareev, M...... 25 Lee, H...... 63, 80 Marksz, E...... 23 Katiliute, R...... 34 Lee, H.* ...... 55, 62, 73 Marksz, E.* ...... 14 Katiyar, R...... 63 Lee, J...... 47, 55, 75 Marques, F...... 36 Kawahara, M...... 50 Lee, J.* ...... 80 Marquis, E.* ...... 44 Kaxiras, E...... 69 Lee, K...... 50, 57 Martin, L. W...... 15, 60 Keil, P...... 10 Lee, S.* ...... 47 Martin, L. W.* ...... 15, 48 Kelley, K...... 25 Lee, T...... 50, 51, 77 Martin, S. W.* ...... 61 Kelley, K.* ...... 29 Lei, J...... 72 Martinson, A...... 43 Kennedy, C. D.* ...... 37 Lei, L.* ...... 72 Maruyama, S...... 67 Khachaturyan, R...... 71 Leng, C...... 29 Mathew, K...... 34 Khassaf, H...... 12, 46 Leopoldo, M...... 39 Mathur, N. D...... 12 Khatun, N.* ...... 47 LeSar, R.* ...... 66 Matt, C. E.* ...... 69 Khesro, A...... 48 Lester, H.* ...... 35 McComb, D. W.* ...... 9, 45 Kiguchi, T...... 13, 28 Levin, I...... 42 McCormack, S. J...... 53 Kim, C...... 67 Levin, I.* ...... 57 McDowell, M.* ...... 16 Kim, D...... 50 Lewin, G. D...... 26 McGuire, M...... 68 Kim, E.* ...... 23 Lewis, D.* ...... 53 McKenzie, B...... 28 Kim, H...... 81 Li, F...... 32 Mecartney, M...... 10, 53 Kim, J.* ...... 82 Li, H.* ...... 40 Medlin, D...... 28 Kim, K...... 83 Li, J...... 52 Meier, Q...... 58 Kim, S...... 51 Li, L...... 74, 76 Meier, W. R...... 17 Kim, S.* ...... 50 Li, L.* ...... 18, 79 Meisenheimer, P. B.* ...... 25 Kim, Y.* ...... 37 Li, M...... 74 Mertens, J...... 45 Kingon, A...... 50, 51 Li, Q.* ...... 65 Messing, G. L...... 33, 40 Kirchlechner, C...... 21 Li, S...... 10 Meyer, K...... 73 Kittiwatanakul, S...... 78 Li, W...... 69 Meyer, R. J...... 33, 40 Kjærnes, K...... 76 Li, Y...... 46 Michael, J...... 28 Kleebe, H...... 10, 39 Li, Z...... 43 Michie, M. J.* ...... 11 Klein, A...... 71 Liang, Z...... 26 Middey, S...... 25 Klemm, R. A...... 32 Lin, D...... 32 Mikolajick, T...... 9 Klemm, R. A.* ...... 32 lind, J...... 10 Milne, S. J.* ...... 48 Knight, M...... 41 Liu, H...... 77 Mimura, T...... 28 Koch, L...... 73 Liu, L...... 71, 82 Mirrielees, K...... 24 Kocic, L...... 20, 39 Liu, M...... 40, 72 Mishra, R...... 43 Koh, L.* ...... 26 Liu, M.* ...... 26 Misirlioglu, B.* ...... 83 Kok, D.* ...... 53 Liu, T...... 65 Misture, S. T.* ...... 22, 56 Kolluru, V...... 34 Liu, X.* ...... 25 Mitic, V.* ...... 20, 39 Konno, T. J...... 13, 28 Liu, Z...... 65 Mitzi, D.* ...... 44 Koo, C...... 50, 51 Long, C...... 14, 23, 24 Mkhoyan, A...... 80 Kornecki, M...... 54 Long, D.* ...... 33 Mondal, S...... 78 Koruza, J.* ...... 71 Lookman, T.* ...... 58 Moore, R.* ...... 69 Kotsonis, G. N...... 30 Losego, M. D...... 29 Moradi, O. M...... 83 Kotsonis, G. N.* ...... 30 Losego, M. D.* ...... 29 Moreau, M...... 76 Kratofil, T...... 25 Lou, X...... 26 Morrissey, A...... 11 Krayzman, V...... 57 Lowing, D.* ...... 22 Moshe, R.* ...... 11 Kreisel, J.* ...... 70 Lu, L...... 26 Mostaed, A...... 48

86 Electronic and Advanced Materials 2018 *Denotes Presenter Author Index

Motapothula, M. R...... 49 Paul, J. T.* ...... 59 Rojac, T...... 13, 51, 70 Moya, X...... 12 Paunovic, V...... 20, 39 Rojac, T.* ...... 82 MU, S...... 72 Pei, K...... 72 Roncal-Herrero, T...... 48 Muccillo, E. N...... 35, 36 Peng, F...... 72 Rost, C. M...... 19, 30 Muccillo, E. N.* ...... 73 Pentzer, E...... 61 Rost, C. M.* ...... 30 Muccillo, R.* ...... 36 Perea, D. E...... 75 Rudd, R. E...... 52 Mueller, D...... 56 Perry, N. H...... 60, 75 Rudy, R...... 15 Mula, S.* ...... 34 Peters, D...... 76 Runnerstrom, E...... 25, 29 Mulcahy, J...... 16 Pfeiffenberger, N...... 19 Rzchowski, M...... 28, 55, 80 Muller, D...... 23 Phillpot, S. R...... 60 Müller, M. P...... 56 Pintilie, L...... 83 S Müller, M. P.* ...... 62 Pirie, H...... 69 Sabino, F...... 69 Mundy, J.* ...... 63 Pitike, K...... 46, 63 Sabino, F. P.* ...... 80 Murakami, S.* ...... 48 Pitike, K.* ...... 36, 46 Sachet, E...... 25, 29 Muralt, P. R.* ...... 82 Polcawich, R. G...... 15, 16 Saha, S...... 81 Murphy, J...... 32 Popovic, N. B.* ...... 24 Sahu, S...... 71 Murphy, J. P...... 39 Porfirio, T...... 36 Sakamoto, J...... 61 Murphy, R.* ...... 72 Potrepka, D. M...... 15, 16 Sakata, O...... 28 Myers, C.* ...... 38 Poulsen, H. F...... 70 Salvo, M...... 71 Pradal Velazquez, E...... 74 Samanta, S.* ...... 34 N Prakash, A...... 80 Samulionis, V...... 35 Nahm, S...... 51, 77 Pramanick, A...... 35 Sankaranarayanan, V...... 34 Nahm, S.* ...... 50 Pramanick, A.* ...... 71 Sanlialp, M...... 35 Nair, H...... 78 Prestigiacomo, J...... 81 Sarangi, V.* ...... 35 Nakagawa, Y...... 54 Prette, A...... 34 Saremi, S...... 60 Nakamura, Y...... 13 Psychogiou, D.* ...... 23 Saremi, S.* ...... 15 Nakhmanson, S...... 36, 46, 63 Pulskamp, J.* ...... 15 Sasaki, K...... 75 Nakhmanson, S.* ...... 46 Savva, A...... 61 Ndayishimiye, A...... 20 Q Sawatzky, G...... 55 Newman, N.* ...... 78 Qian, X...... 68 Saxena, M.* ...... 83 Noesges, B...... 55, 80 Qin, W...... 55 Sayyadishahraki, A...... 78 Nord, M...... 76 Quinlan, F...... 24 Schad, J. L...... 80 Novak, N...... 10, 71 Quintero Cortes, F. J...... 16 Schenk, T...... 9 Scheu, C...... 21 O R Schlom, D...... 23, 28, 78 O’Neill, W...... 31 Radovic, M.* ...... 56 Schmidt, W. L.* ...... 26 Oddershede, J...... 45 Radue, E.* ...... 25, 78 Schneider, G. A.* ...... 21, 54 Oganov, A. R...... 52 Raengthon, N...... 58 Schneider, J. M...... 21 Oh, S...... 55 Raj, R...... 53 Schroeder, U...... 9 Olevsky, E. A.* ...... 43, 53 Rajan, K.* ...... 67, 79 Schultheiß, J...... 71 Olsen, G...... 23 Raju, S. V...... 54 Schultz, A...... 13 Omar, S...... 73 Rak, Z...... 29 Schwarts, E. D...... 65 Opila, E. J...... 19 Ramesh, R...... 70 Schwartz, J...... 34 Orloff, N...... 14, 23, 24 Ramprasad, R...... 67 Scott, J. F...... 63 Orloff, N.* ...... 14 Ran, S.* ...... 17 Scrymgeour, D...... 28 Ormstrup, J.* ...... 13 Randall, C...... 10, 13, 16, 19, 20, 33, 51, 71 Sebastian, M...... 38 Osofsky, M.* ...... 81 Randall, C.* ...... 27 Sebastian, M.* ...... 31, 38 Otonicar, M...... 70 Rao, K...... 78 Sehirlioglu, A...... 36, 61, 62 Rappe, A. M.* ...... 44, 52 Seifert, D. U...... 57 P Rath, M.* ...... 38 Seifert, D. U.* ...... 27 Pachuta, K. G.* ...... 61 Reaney, I. M...... 26, 37, 40, 48 Selbach, S...... 76 Packard, C...... 66 Reaney, I. M.* ...... 49, 76 Selbach, S. M...... 51 Page, K. L...... 58 Reece, M...... 71 Selbach, S. M.* ...... 58 Paik, H...... 78 Reich, B...... 64 Sen, C. M...... 83 Paisley, E. A...... 29 Reid, P...... 65 Sen, S...... 47, 61 Paisley, E. A.* ...... 28 Reimanis, I...... 41 Seshadri, R.* ...... 44 Pal, B...... 25 Reimanis, I.* ...... 11 Sethupathi, K...... 34 Panasyuk, G...... 31, 38 Reis, S. L...... 73 Sexton, M...... 60 Panasyuk, G. Y.* ...... 39 Reis, S. L.* ...... 35 Shafer, P...... 25 Pandya, S...... 60 Ren, W...... 65 Shaheen, S. E...... 24 Pareek, T...... 61 Ren, Y...... 77 Shao, H...... 74 Park, C...... 59 Revard, B...... 35 Sharma, Y...... 63 Park, D...... 39 Reyes-Rojas, A...... 12 Sheldon, B. W.* ...... 20 Patel, T...... 36, 46 Rheinheimer, W...... 11 Shen, Y...... 10 Patel, T.* ...... 12, 36 Rheinheimer, W.* ...... 11 Shi, J.* ...... 80 Paterson, A.* ...... 65 Rickman, J.* ...... 21, 67 Shihong, C...... 31, 38 Patterson, B. M.* ...... 45 Rivas, M...... 18 Shimizu, T...... 13 Patterson, E...... 39 Robinson, J...... 31 Shimizu, T.* ...... 28 Patterson, E.* ...... 20 Rödel, J.* ...... 10 Shiraishi, T...... 13, 28 Paudel, H. P.* ...... 43 Rodriguez, J...... 16 Shoemaker, D. P.* ...... 57 Paudel, T. R...... 55, 80 Rohrer, G.* ...... 10 Shomrat, N...... 54

*Denotes Presenter Electronic and Advanced Materials 2018 87 Author Index

Shrout, T.* ...... 32 Triamnak, N...... 58 Wolfenstine, J...... 54 Simenas, M...... 35 Trinkle, D...... 60 Wollmershauser, J...... 46 Simons, H. W...... 13 Trolier-McKinstry, S...... 16, 57 Won, S...... 50 Simons, H. W.* ...... 70 Trolier-McKinstry, S. E...... 51, 65 Won, S.* ...... 51 Sinclair, D. C...... 26, 27, 37, 48 Trolier-McKinstry, S.* ...... 15 Wong, C...... 74 Sinclair, D. C.* ...... 49, 74 Tsai, C. F...... 31 Woo, J...... 77 Sinclair, M...... 76 Tsen, A.* ...... 68 Woo, J.* ...... 51 Skaar Fedje, K...... 34 Tseng, K...... 53 Woo, S. I...... 53 Skjærvø, S...... 58 Tsuji, K...... 16 Woodside, C...... 37 Slagle, J...... 17 Tsur, Y.* ...... 54 Wright, B. L.* ...... 37 Smith, C. S...... 21 Tsymbal, E. Y...... 55, 80 Wu, J...... 31, 33, 38, 40 Smith, E...... 78 Tuller, H. L...... 75 Wu, J.* ...... 16, 31 Smith, K. A.* ...... 61 Tuncdemir, S...... 13, 33 Wu, R.* ...... 47 Smith, S. W...... 29 Tybell, T...... 76 Wu, X...... 65 Smith, S. W.* ...... 28 Wu, Y...... 49, 74 Smolyaninov, I...... 81 U Smolyaninova, V...... 81 Ubeh, U...... 75 X Sohn, C...... 63 Uchida, H...... 13 Xiang, Y...... 10 Soler, R.* ...... 21 Uecker, R...... 28 Xiao, H...... 72 Solis, O...... 12 Uehashi, A...... 54 Xiao, X...... 45 Sortino, E...... 53 ullah Jan, S...... 48 Xie, S...... 60 Spaldin, N...... 58 Uršič, H...... 19, 82 Xie, S.* ...... 60 Sparkes, M...... 31 Uršič, H.* ...... 70 Xing, X...... 77 Spreitzer, M.* ...... 19 Usher, T.* ...... 58 Xiong, H...... 61 Spurgeon, S...... 75 Usui, T.* ...... 12 XU, C...... 65 Srolovitz, D. J.* ...... 10 Xu, P...... 80 Staruch, M...... 13 V Xu, R...... 15 Staruch, M.* ...... 66 van Benthem, K...... 54 Xu, W...... 24 Steffes, J...... 79 van Benthem, K.* ...... 55 Xu, X...... 48 Steffes, J.* ...... 70 Veazey, R. A.* ...... 27 Xue, F...... 22 Steiner, S...... 39, 73 Vecchio, K. S...... 29 Xue, J...... 60 Straszheim, W. E...... 17 Venkatesan, T. V...... 49 Xuetong, Z...... 20, 27 Studer, A...... 57 Verma, A...... 61 Su, D...... 61 Viehland, D.* ...... 52 Y Su, Q...... 76 Vikrant, K. S...... 53 Yadav, A...... 61 Sumption, M. D...... 38, 39 Vinci, R. P...... 22 Yadav, D...... 53 Sun, Z...... 26 Viola, G.* ...... 71 Yamamoto, T...... 54 Sun, Z.* ...... 40 Vladimir, S. V...... 35 Yamaura, K.* ...... 17 Surta, T. W.* ...... 43 Volkenandt, T...... 45 Yan, B...... 49 Susner, M. A...... 38 Vrabelj, M...... 34, 70 Yan, H...... 71 Susner, M. A.* ...... 16, 68 Yan, Q...... 65 Suter, R...... 10 W Yang, C.* ...... 83 Suvorov, D...... 19, 20 Wachsman, E. D.* ...... 60 Yang, F...... 49, 74 Svirskas, S...... 35 Wada, S.* ...... 19 Yang, K.* ...... 9 Walenza-Slabe, J...... 49 Ye, Z...... 65 T Walker, J...... 13, 57, 71 Ye, Z.* ...... 32 Takahashi, R.* ...... 81 Walker, J.* ...... 51, 65 Yen, M...... 83 Takamura, Y...... 47 Wallis, T. M.* ...... 23 Yerkes, K. L...... 39 Takeuchi, I...... 14, 59 Wan, D.* ...... 49 Yildiz, B...... 75 Takoudis, C...... 63 Wang, D...... 48 Yoo, J...... 13 Talapatra, A...... 68 Wang, G.* ...... 17 Yoo, S...... 72 Talley, K. R.* ...... 66 Wang, H...... 26, 31, 38, 76 Yoon, M...... 59 Tan, X...... 64 Wang, J...... 71 Yoshida, H.* ...... 54 Tang, X...... 52 Wang, L...... 26 Yoshida, M...... 53 Tateyama, A...... 13 Wang, R...... 71 Yoshimura, M.* ...... 42 Tautschnig, M. P...... 9 Wang, X...... 13, 22 Yoshio, K...... 28 Tchernychova, E...... 19 Wang, Y...... 61, 80 Yost, B...... 81 Tendulkar, M...... 65 Wang, Z.* ...... 24, 55 Yu, R...... 37 Tenne, D. A...... 80 Ward, R...... 50 Yuk, S. F...... 46 Thind, A. S...... 43 Warzoha, R...... 18 Yun, H...... 80 Thomas, S...... 10 Watson, B. H...... 33 Thompson, P...... 66 Watson, B. H.* ...... 40 Z Tian, Y...... 71 Webb, T...... 69 Zakutayev, A...... 66 Tidrow, S.* ...... 12 Webber, K. G...... 39 Zapata-Solvas, E...... 53 Todd, R. I.* ...... 53 West, A. R.* ...... 73 Zeb, A...... 48 Tong, J.* ...... 72 Weyland, F...... 71 Zhai, J.* ...... 50 Topsakal, M...... 80 Wharry, J...... 61 Zhang, C...... 74 Tornau, E...... 35 Whitelock, H...... 36 Zhang, J...... 23 Tran, H. D...... 67 Whitelock, H.* ...... 46 Zhang, K. H.* ...... 82 Trapp, M...... 10 Williams, J...... 45 Zhang, L...... 10, 74 Travis, A. W.* ...... 10 Wilson, A. A.* ...... 18 Zhang, L.* ...... 48, 59

88 Electronic and Advanced Materials 2018 *Denotes Presenter Author Index

Zhang, S...... 51, 64 Zhang, Y.* ...... 42 Zhou, Y...... 65 Zhang, S.* ...... 44, 51 Zhao, C...... 64 Zhu, Q...... 52 Zhang, W...... 31, 38 Zhao, J...... 65 Zhu, Y...... 48 Zhang, X...... 48 Zhao, Z...... 72 Zhuk, M.* ...... 33 Zhang, Y...... 59 Zhou, H...... 55, 60

*Denotes Presenter Electronic and Advanced Materials 2018 89