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Design and Discovery of New Piezoelectric Materials Using Density Functional Theory
DESIGN AND DISCOVERY OF NEW PIEZOELECTRIC MATERIALS USING DENSITY FUNCTIONAL THEORY by Sukriti Manna © Copyright by Sukriti Manna, 2018 All Rights Reserved A thesis submitted to the Faculty and the Board of Trustees of the Colorado School of Mines in partial fulfillment of the requirements for the degree of Doctor of Philosophy (Mechanical Engineering). Golden, Colorado Date Signed: Sukriti Manna Signed: Dr. Cristian V. Ciobanu Thesis Advisor Signed: Dr. Vladan Stevanovi´c Thesis Advisor Golden, Colorado Date Signed: Dr. John Berger Professor and Head Department of Mechanical Engineering ii ABSTRACT Piezoelectric materials find applications in microelectromechanical systems (MEMS), such as surface acoustic wave (SAW) resonators, radio frequency (RF) filters, resonators, and energy harvesters. Using density functional theory calculations, the present study illus- trates the influence of alloying and co-alloying with different nitrides on piezoelectric and mechanical properties of an existing piezoelectric material such as aluminum nitride (AlN). Besides improving the performance of existing piezoelectric material, a high-throughput screening method is used to discover new piezoelectric materials. AlN has several beneficial properties such as high temperature stability, low dielectric permittivity, high hardness, large stiffness constant, high sound velocity, and complementary metal-oxide-semiconductor (CMOS) compatibility. This makes it widely accepted material in RF and resonant devices. However, it remains a challenge to enhance the piezoelectric modulus of AlN. The first part of this thesis establishes that the piezoelectric modulus of AlN could be improved by alloying with rocksalt transition metal nitrides such as scandium nitride (ScN), yttrium nitride (YN), and chromium nitride (CrN). As the content of the rocksalt end member in the alloy increases, the accompanying structural frustration enables a greater piezoelectric response. -
Standardal /Z<-Z
Hamilton Ui StandardAl HANL1r0N STNTVI) Bi;.TVGircr1h VP0FT SVHCA, 5712 1 0 L 'K-KY-o LaIUI P~FrcX.-19F TEST2 ?i0&at CONrxyhCT NO. TIAS 9-8159 NASA Aid!,zj.. SACECAFT CF.CErR ,_eb-r 1970 Prepared Byi/kA / 70 L.A. Wilis, axrer.mwtal Enineer Pae Aproved ByA1"" /Z<-Z -;' W. A. Blezhcr0 Chiet Pa tc Advanced -nginee.rin ONUMBE) AHRU) U NASA CR OR ?MX OR AD NUMBER) (CATEGORY) Hamilton L Standard cnisni _ This report contairs test results defining the operating chsractcristics of lithin peroxide to the extcnt required to quantify system level ponalties. The effects of chemical caulysts, bed cooling, che.,ical Panufacturing tech uiques, opera ing conditions, and cheaica) handling jroc Curea are evaluated. ii! StandardHamilton i5U TAlBLE OF CO_&E!PS Section me No. 1.0 SUMM4ARY 1 2 .0 INTRODUCTION 3 3.0 PROGRAM DEFINITION 3.1 Program Objectives 4 3.2 Test Objectives 4 3.3 Program Description 5 3.4 Test Conitions T 3.5 Test Facility 7 3.6 - Test Hardware 12 3.7 Planned Test Sequence 18 3.8 Test.Results 21 ho TEST DATA PRESENTATION 22 4.1 Performance Data 22 4.2 Chemical Analysis Data 1o6 5.0 PERFOrd4ICE ANALYSIS 109 5.1 Catalyst Evaluation 109 5.2 Bed Cooling Evaluation 134 5.3 Procedural Test Evaluation 0h5 5.4 Off Design Test Evaluation 153 5.5 End Item Canister Evaluation 157 5.6 Li 2O2 System Penalty Evaluation 163 6.0 RECOM ENDED FUTURE EFFORT 165 7.0 APPENDIX 167 7.1 Specification for Lithium Peroxide 167 Manufacturing 7.2 Specification for Lithium Peroxide Storage a68 7.3 Specification for Lithium Peroxide 170 Cartridge Loading iv Standard 5712 LIST OP TABLFS Table No. -
Transport of Dangerous Goods
ST/SG/AC.10/1/Rev.16 (Vol.I) Recommendations on the TRANSPORT OF DANGEROUS GOODS Model Regulations Volume I Sixteenth revised edition UNITED NATIONS New York and Geneva, 2009 NOTE The designations employed and the presentation of the material in this publication do not imply the expression of any opinion whatsoever on the part of the Secretariat of the United Nations concerning the legal status of any country, territory, city or area, or of its authorities, or concerning the delimitation of its frontiers or boundaries. ST/SG/AC.10/1/Rev.16 (Vol.I) Copyright © United Nations, 2009 All rights reserved. No part of this publication may, for sales purposes, be reproduced, stored in a retrieval system or transmitted in any form or by any means, electronic, electrostatic, magnetic tape, mechanical, photocopying or otherwise, without prior permission in writing from the United Nations. UNITED NATIONS Sales No. E.09.VIII.2 ISBN 978-92-1-139136-7 (complete set of two volumes) ISSN 1014-5753 Volumes I and II not to be sold separately FOREWORD The Recommendations on the Transport of Dangerous Goods are addressed to governments and to the international organizations concerned with safety in the transport of dangerous goods. The first version, prepared by the United Nations Economic and Social Council's Committee of Experts on the Transport of Dangerous Goods, was published in 1956 (ST/ECA/43-E/CN.2/170). In response to developments in technology and the changing needs of users, they have been regularly amended and updated at succeeding sessions of the Committee of Experts pursuant to Resolution 645 G (XXIII) of 26 April 1957 of the Economic and Social Council and subsequent resolutions. -
Mineralised Pegmatites of the Damara Belt, Namibia: Fluid Inclusion and Geochemical Characteristics with Implications for Post- Collisional Mineralisation
Mineralised Pegmatites of the Damara Belt, Namibia: Fluid inclusion and geochemical characteristics with implications for post- collisional mineralisation Luisa Ashworth A dissertation submitted to the Fa culty of Science, University of the Witwatersrand, Johannesburg, in fulfilment of the requirements for the degree of Doctor of Philosophy. Johannesburg, 2014 DECLARATION I declare that this thesis is my own, unaided work. It is being submitted for the degree of Doctor of Philosophy at the University of the Witwatersrand, Johannesburg. It has not been submitted before for any degree or examination in any other university. _______________________ Luisa Ashworth 20 of March 2014 i ABSTRACT Namibia is renowned for its abundant mineral resources, a large proportion of which are hosted in the metasedimentary lithologies of the Damara Belt, the northeast-trending inland branch of the Neoproterozoic Pan-African Damara Orogen. Deposit types include late- to post-tectonic (~ 523 – 506 Ma) LCT (Li-Be, Sn-, and miarolitic gem-tourmaline- bearing) pegmatites, and uraniferous pegmatitic sheeted leucogranites (SLGs), which have an NYF affinity. Fluid inclusion studies reveal that although mineralization differs between the different types of pegmatites located at different geographic locations, and by extension, different stratigraphic levels, the fluid inclusion assemblages present in these pegmatites are similar; thus different types of pegmatites are indistinguishable from each other based on their fluid inclusion assemblages. Thorough fluid inclusion petrography indicated that although fluid inclusions are abundant in the pegmatites, no primary fluid inclusions could be identified, and rather those studied are pseudosecondary and secondary. Fluid inclusions are aqueo-carbonic (± NaCl), carbonic, and aqueous. It is proposed that all of the pegmatites studied share a similar late-stage evolution, with fluids becoming less carbonic and less saline with the progression of crystallisation. -
Jadar Lithium Mine,Serbia
2021 Jadar Lithium Mine, Serbia A Raw Deal ICT metal mining case study Author Zvezdan Kalmar, CEKOR Editing Emily Gray Design Milan Trivic Cover SN040288, Depositphotos Acknowledgements Association Protect Jadar and Rađevina Center for Ecology and Sustainable Development (Centar za ekologiju i održivi razvoj – CEKOR) is an environmental and development organisation. Apart from monitoring international financial institutions’ activities in Serbia, CEKOR is working on issues in the areas of transport, waste, biodiversity, genetically modified organisms (GMO) and making the city of Subotica sustainable. CEKOR is a member of CEE Bankwatch Network. Coalition for Sustainable Mining, Serbia (Koalicija za održivo rudarstvo u Srbiji – KORS) is an organisation that promotes the application of the strictest social and environmental standards for mining and mineral use in Serbia. CEE Bankwatch Network is the largest network of grassroots, environmental and human rights groups in central and eastern Europe. It monitors public finance institutions that are responsible for hundreds of billions of investments across the globe. Together with local communities and other NGOs Bankwatch works to expose their influence and provide a counterbalance to their unchecked power. About ICT and the mining-related work of CEE Bankwatch Network CEE Bankwatch Network has been monitoring mining projects in Europe and abroad for years. Bankwatch cooperates with the Make ICT Fair consortium, which seeks to reform the information and communication technology (ICT) manufacture and minerals supply chains and to improve the lives of workers and those impacted along different stages of the ICT supply chain. Our long-term cooperation with groups monitoring the impact of mining on people and environment as well as with communities directly affected by mines or smelters strengthens our conviction that the many negative impacts of mining must finally come under the proper scrutiny. -
Presentation Materials
Annual General Meeting 25 November 2016 Creative Resources Leadership Overview § Lepidico is a well funded ASX-listed lithium exploration and development company with an experienced management team § Lepidico’s strategic objective is to become a sustainable lithium producer with a portfolio of assets and pipeline of projects § Lepidico’s exploration initiatives largely focus on hard rock minerals that prior to L-Max® were not traditional sources of lithium § Lepidico is differentiated by having successfully produced lithium carbonate and a suite of by-products from non-traditional hard rock lithium bearing minerals using its patented L-Max® process technology § Lepidico provides exposure to a portfolio of lithium exploration assets through its wholly owned properties, JV’s and IP licence agreements in Asia, Australia, Canada, Europe and South America § At 30 September 2016 Lepidico had A$3.0M in cash and no debt 2 New sources of lithium § Micas and phosphates have been largely overlooked as a source of lithium as no commercially viable process was available to extract the lithium and process through to lithium chemicals prior to L-Max® § Lithium bearing micas Lepidolite and Zinnwaldite contain up to 5% Li2O and like spodumene, are hosted in pegmatites § Lepidolite and Zinnwaldite often occur with tin and tantalum bearing minerals as well as with spodumene § Lithium phosphates such as Amblygonite contain up to 10% Li2O Lepidolite (light purple) Zinnwaldite (dArk grey) Ambygonite/MontebrAsite K(Li,Al,Rb)3(Al,Si)4O10(F,OH)2 KLiFeAl(AlSi3)O10(OH,F)2 -
Afritin Mining Limited
Marketing Communication Your Capital is at Risk 24 June 2020 Stock Data Share Price: 2.10p Market Cap: £13.7m AfriTin Mining Limited Shares in issue: 653m Only primary tin producer on AIM Company Profile Sector: Mining AfriTin Mining’s (ATM) flagship asset is the Uis tin mine in Namibia comprising a large Ticker: ATM Exchanges: AIM tin (Sn), tantalum (Ta) and lithium (Li) bearing pegmatite field that is fully permitted and currently producing tin-in-concentrate. Mining operations have returned to full- Activities scale following easing of COVID-19 restrictions. Production is now being ramped up to AfriTin Mining is a tin development and 747tpa of Sn concentrate with an off-take agreement already in place. A phased exploration company with a portfolio of near- term production assets in Namibia (Uis tin development approach is planned over the near-term by increasing throughput by 50% mine) and South Africa (Mokopane tin project). plus the production of Li and Ta concentrates for potential revenue streams. Given the AfriTin’s vision is to create a portfolio of world class, conflict-free, tin producing assets and strong demand for tin forecast over the medium to long-term, on the back of new the first pure tin play on AIM applications for the high value metal, we believe ATM has a compelling investment case. As such, ATM is an inexpensive play on the fundamentally attractive tin market 1-year share price performance within a mining friendly jurisdiction and currently the only pure tin play on AIM. District-scale potential in a conflict-free and mine friendly jurisdiction Uis is part of the extensive Cape Cross – Uis pegmatite field composed of over 180 known mineralised pegmatites within 5km of ATM’s processing plant. -
Session 1 Sources and Availability of Materials for Lithium Batteries
Session 1: Sources and Availability of Materials for Lithium Batteries Session 1 Sources and Availability of Materials for Lithium Batteries Adrian Griffin Managing Director, Lithium Australia NL ABSTRACT Lithium, as a feedstock for the battery industry, originates from two primary sources: hard-rock (generally spodumene and petalite), and brines. Brine processing results in the direct production of lithium chemicals, whereas the output from hard-rock production is tradeable mineral concentrates that require downstream processing prior to delivery, as refined chemicals, into the battery market. The processors of the concentrates, the 'converters', are the major constraint in a supply chain blessed with abundant mineral feed. The battery industry must overcome the constraints imposed by the converters, and this can be achieved through the application of the Sileach™ process, which produces lithium chemicals from concentrates direct, without the need for roasting. The cathode chemistries of the most efficient lithium batteries have a common thread – a high dependence on cobalt. Battery manufacturers consume around 40% of the current production of cobalt, a by-product of the nickel and copper industries. This means cobalt is at a tipping point – production will not keep up with demand. In the short term, the solution lies in developing alternative cathode compositions, while in the longer term recycling may be the answer. Lithium Australia NL is researching the application of its Sileach™ process to waste batteries to achieve a high-grade, low-cost source of battery materials and, in so doing, ease the supply constraints on cathode metals. To ensure that the battery industry is sustainable, better utilisation of mineral resources, more efficient processing technology, an active battery reprocessing capacity and less reliance on cobalt as a cathode material are all necessary. -
Geology of the Kranzberg Syncline and Emplacement Controls of the Usakos Pegmatite Field, Damara Belt, Central Namibia
GEOLOGY OF THE KRANZBERG SYNCLINE AND EMPLACEMENT CONTROLS OF THE USAKOS PEGMATITE FIELD, DAMARA BELT, CENTRAL NAMIBIA by Geoffrey J. Owen Thesis presented in fulfilment of the requirements for the degree Master of Science at the University of Stellenbosch Supervisor: Prof. Alex Kisters Faculty of Science Department of Earth Sciences March 2011 i DECLARATION By submitting this thesis electronically, I declare that the entirety of the work contained therein is my own, original work, that I am the sole author thereof (save to the extent explicitely otherwise stated), that reproduction and publication thereof by Stellenbosch University will not infringe any third party rights and that I have not previously in its entirety or in part submitted it for obtaining any qualification. Signature: Date: 15. February 2011 ii ABSTRACT The Central Zone (CZ) of the Damara belt in central Namibia is underlain by voluminous Pan-African granites and is host to numerous pegmatite occurrences, some of which have economic importance and have been mined extensively. This study discusses the occurrence, geometry, relative timing and emplacement mechanisms for the Usakos pegmatite field, located between the towns of Karibib and Usakos and within the core of the regional-scale Kranzberg syncline. Lithological mapping of the Kuiseb Formation in the core of the Kranzberg syncline identified four litho-units that form an up to 800 m thick succession of metaturbidites describing an overall coarsening upward trend. This coarsening upwards trend suggests sedimentation of the formation’s upper parts may have occurred during crustal convergence and basin closure between the Kalahari and Congo Cratons, rather than during continued spreading as previously thought. -
Investigation of Lithium Superoxide-Based Batteries
Investigation of Lithium Superoxide-Based Batteries P.I.: K. Amine L. Curtiss Argonne National Laboratory DOE merit review June 1-4, 2020 Project ID# BAT-431 This presentation does not contain any proprietary, confidential, or otherwise restricted information. Overview Timeline Barriers ▪ Start: 2019 ▪ Barriers addressed ▪ Finish: 2023 – Cycle life ▪ 60 % – Capacity – Efficiency Budget Partners • Total project funding • Interactions/ collaborations – DOE share: $ 1280 K • M. Asadi, IIT – Contractor 0 • S. Al-Hallaj and B. Chaplin, UIC • FY 18: $ 400 K • J. G. Wen, ANL • FY 19: $ 450 K • K. C. Lau University of • FY 20: $ 430 K California-Northridge • M. Asadi, IIT 2 Project Objectives and Relevance ▪ Investigation of Li-O2 batteries based on lithium superoxide to achieve understanding of discharge chemistry and how to enhance cycle life. ▪ Use an integrated approach based on experimental synthesis and state-of-the-art characterization combined with high level computational studies focused on materials design and understanding ▪ Li-air batteries based on lithium superoxide have the potential for being the basis for closed systems without need for an external O2 source 3 Milestones Month/ Milestones Year Characterization of electronic properties of high temperature Jun/20 synthesized Ir3Li, (Completed) Voltage profiles and characterization of discharge product by titration Sep/20 and other techniques in an Ir3Li cell, (Completed) TEM studies of large LiO particles, investigation of stability and Dec/21 2 formation mechanism, (Completed) -
The Challenges of Li Determination in Minerals: a Comparison of Stoichiometrically Determined Li by EPMA with Direct Measurement by LA-ICP-MS and Handheld LIBS
The challenges of Li determination in minerals: A comparison of stoichiometrically determined Li by EPMA with direct measurement by LA-ICP-MS and handheld LIBS Robin Armstrong (NHM) THE TEAM & ACKNOWLEDGEMENTS • This work was carried out as part of the WP2 of the FAME project • The “analysts”: John Spratt & Yannick Buret (NHM) and Andrew Somers (SciAps) • The “mineralogists”: Fernando Noronha &Violeta Ramos (UP), Mario Machado Leite (LNEG), Jens Anderson, Beth Simmons & Gavyn Rollinson (CSM), Chris Stanley, Alla Dolgopolova, Reimar Seltmann & Mike Rumsey* (NHM) • Literature mineral data is taken from Mindat, Webmineral and DHZ • Robin Armstrong ([email protected]) INTRODUCTION • The analytical problems of Li • Whole Rock analysis (WR) • Examples and is it safe to make mineralogical assumptions on the base of WR • Li Mineral analysis • Li-minerals overview • Li-minerals examined • EPMA • LA-ICP-MS • LIBS • Summary and thoughts for the future LITHIUM ORES ARE POTENTIALLY COMPLEX 50mm • Li-bearing phases identified: • Lepidolite, Amblygonite-Montebrasite Li = 1.17 wt% group, Lithiophosphate(tr) and Petalite WHOLE ROCK ANALYSIS (Li ASSAYS) • Li is not that straight forward to analyse in whole rock • Its low mass means that there are low fluorescence yields and long wave-length characteristic radiation rule out lab-based XRF and pXRF • We cannot use conventional fluxes as these are generally Li- based • We can use “older” non Li fluxes such as Na2O2 but then there maybe contamination issues in the instruments • We can use multi-acid digests (HF+HNO3+HClO4 digestion with HCl-leach) (FAME used the ALS ME-MS61) however there may still be contamination issues and potentially incomplete digestion. -
RESEARCH Petrogenesis of the Cogenetic
RESEARCH Petrogenesis of the cogenetic Stewart pegmatite-aplite, Pala, California: Regional implications Douglas M. Morton1, J. Blue Sheppard2, Fred K. Miller3, and Cin-Ty A. Lee4 1U.S. GEOLOGICAL SURVEY AND DEPARTMENT OF EARTH SCIENCES, UNIVERSITY OF CALIFORNIA, RIVERSIDE, CALIFORNIA 92521, USA 2STEWART LITHIA MINES, P.O. BOX 382, PALA, CALIFORNIA 92059, USA 3U.S. GEOLOGICAL SURVEY, SPOKANE, WASHINGTON 99201, USA 4DEPARTMENT OF EARTH, ENVIRONMENTAL, AND PLANETARY SCIENCES, RICE UNIVERSITY, HOUSTON, TEXAS 77005, USA ABSTRACT The Stewart pegmatite-aplite dike in Pala, California (USA) is well known as a source of lithium, gem minerals, and unusual phosphate minerals. We reinterpret the petrogenesis of the dike based on a combination of new regional and detailed geochemical isotopic and textural data. The Stewart dike, like other pegmatites in the Pala district and other major pegmatite districts in the northern Peninsular Ranges batholith, is enclosed within gabbro/mafic tonalite. The 40Ar/39Ar method of dating on muscovite from the dike, and U/Pb dating of zircon from the gabbro yield essentially the same age. Initial 87Sr/86Sr is similar for the dike, 0.7042, and the gabbro, 0.7036–0.7037, indicating a juvenile and likely common source for both. The extreme mineralogic, lithologic, and textural variations within the dike are interpreted to have resulted from in situ mineral seg- regation, autometasomatism, and migration of volatiles within an essentially closed system. Contacts between the pegmatite dike and the host gabbro are diffuse. All previous interpretations of the Stewart pegmatite dike invoked an allogenic origin, formed by fluids derived externally from a nearby or distant granitic body, with the fluids subsequently migrating to, and intruding, their gabbro/mafic tonalite host.