DOCSLIB.ORG

University of Florida Thesis Or Dissertation Formatting

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
University of Florida Thesis Or Dissertation Formatting ANALYSIS OF IRRADIATION INDUCED DEFECTS ON CARBON NANOSTRUCTURES AND THEIR INFLUENCES ON NANOMECHNANICAL AND MORPHOLOGICAL PROPERTIES USING MOLECULAR DYNAMICS SIMULATION By SHARON KAY PREGLER A DISSERTATION PRESENTED TO THE GRADUATE SCHOOL OF THE UNIVERSITY OF FLORIDA IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF DOCTOR OF PHILOSOPHY UNIVERSITY OF FLORIDA 2008 1 © 2008 Sharon Kay Pregler 2 To my family and friends with love and gratitude 3 ACKNOWLEDGMENTS I would like to express my sincere gratitude to Prof. Susan Sinnott, for her encouragement and support during my graduate career. Her guidance and optimism has helped me accomplish my goals and tackle obstacles in academic research. I would also like to thank Prof. Simon Phillpot for guidance and valuable ideas on my research. Their care and enthusiasm for the members of the Computational Focus Group have truly made my last years at the University of Florida memorable and fulfilling. I would also like to acknowledge my supervisory committee, Prof. Jiangeng Xue, Prof. Wolfgang Sigmund, and Prof. Nam-Ho Kim, for their advice and support. I would also like to thank the members and graduated members of the computational focus group as well as fellow department colleagues, Abby Queale, Jillian Leifer, and Sean Bishop. Their encouragement and support especially during rough times have greatly impacted my time at UF. Especially, I show my deepest gratitude and appreciation to my parents, John and Norma Pregler, who have been compassionate and understanding throughout my collegiate studies. 4 TABLE OF CONTENTS page ACKNOWLEDGMENTS ...............................................................................................................4 LIST OF TABLES...........................................................................................................................7 LIST OF FIGURES .........................................................................................................................8 ABSTRACT...................................................................................................................................10 CHAPTER 1 INTRODUCTION ..................................................................................................................13 General Introduction...............................................................................................................13 Carbon Nanostructures ...........................................................................................................13 Graphene and Graphite....................................................................................................14 Fullerenes ........................................................................................................................16 Carbon Nanotubes ...........................................................................................................17 Structure and chirality .............................................................................................17 Mechanical properties and sword-in-sheath deformation.......................................19 Composites ......................................................................................................................20 Polymer as the composite matrix .............................................................................21 Carbon nanostructured based composites ...............................................................23 Interfacial Engineering of Nanocomposites ....................................................................24 Irradiation Effects in Carbon Systems and Composites .........................................................27 Graphite ...........................................................................................................................28 Fullerenes and Carbon Onions ........................................................................................29 Carbon Nanotubes ...........................................................................................................30 Composites ......................................................................................................................32 Photovoltaic Applications of Fullerenes and Hydrocarbons ..................................................34 2 COMPUTATIONAL METHODS..........................................................................................40 Classical Molecular Dynamics ...............................................................................................40 Reactive Bond Order Potential ...............................................................................................41 Lennard Jones Potential..........................................................................................................46 Adaptive Intermolecular Reactive Bond Order Potential.......................................................47 Periodic Boundary Conditions................................................................................................49 Predictor Corrector Algorithm................................................................................................50 Langevin Thermostats ............................................................................................................52 Primary Knock on Atoms .......................................................................................................53 3 ARGON IRRADIATION ON GRAPHITE AND EVOLUTION OF DEFECTS .................57 System Setup ..........................................................................................................................57 5 Experiment ......................................................................................................................57 Computation ....................................................................................................................58 Irradiation Results...................................................................................................................59 Defect Analysis.......................................................................................................................61 Conclusions.............................................................................................................................65 4 IRRADIATION AND AXIAL PULLOUT EFFECTS ON MWNTS....................................72 System Background................................................................................................................72 Results.....................................................................................................................................74 Irradiation ........................................................................................................................74 Pullout..............................................................................................................................76 Conclusions.............................................................................................................................79 5 ARGON BEAM MODIFICATION OF NANOTUBE BASED COMPOSITES ..................87 System Background................................................................................................................87 Results.....................................................................................................................................88 Effects on Irradiation.......................................................................................................88 Nanotube Pullout Analysis..............................................................................................92 Conclusions.............................................................................................................................94 6 MOLECULAR DYNAMICS AND MONTE CARLO STRUCTURE EVALUATION WITH ORGANIC SEMICONDUCTORS...........................................................................101 System Background..............................................................................................................101 Ordered Structures.........................................................................................................102 Random Structures ........................................................................................................103 Equilibration Using Molecular Dynamics.....................................................................105 Results...................................................................................................................................106 Phase Separation in Pentacene:C60 Mixtures ................................................................106 Controlling Film Morphology .......................................................................................109 Conclusions...........................................................................................................................111 7 GENERAL CONCLUSIONS...............................................................................................120 LIST OF REFERENCES.............................................................................................................123 BIOGRAPHICAL SKETCH .......................................................................................................132 6 LIST OF TABLES Table page 3-1 Defect formation energies of defects observed in graphite after Ar irradiation.....................66 4-1 The hybridization of the carbon
Load more

Recommended publications
  • From Cyberinfrastructure to Cyberdiscovery in Materials Science
    From Cyberinfrastructure to Cyberdiscovery in Materials Science: Enhancing outcomes in materials research, education and outreach through cyberinfrastructure From Cyberinfrastructure to Cyberdiscovery in Materials Science: Enhancing outcomes in materials research, education and outreach Report from a workshop held in Arlington, Virginia August 3rd- 5th, 2006 Sponsored by the National Science Foundation Professor Simon J. L. Billinge Department of Physics and Astronomy, Michigan State University Professor Krishna Rajan Department of Materials Science and Engineering, Iowa State University Professor Susan B. Sinnott Department of Materials Science and Engineering, University of Florida Steering Committee Prof. Simon Billinge (coChair, Michigan State U) Dr. Ernest Fontes (Cornell/CHESS) Prof. Mark Novotny (Mississippi State U) Prof. Krishna Rajan (coChair, Iowa State U) Prof. Bruce Robinson (U. Washington) Prof. Fred Sachs (SUNY Buffalo), Prof. Susan Sinnott (coChair, U. Florida) Prof. Henning Winter (U Mass, Amherst) Table of Contents 1. Preamble 2. Executive summary and recommendations 3. Cyberinfrastructure revolution through materials evolution 3.1 Introduction 3.2 Extrapolating Moore’s law by materials research 3.3 Revolutions in computing through non traditional architectures and algorithms enabled by materials 4. Materials revolution through cyberinfrastructure evolution 4.1 Materials by design 4.2 Nanostructured materials 4.3 Materials out of equilibrium 4.4 Building research and learning communities 5. Cross-cutting cyberinfrastructure
    [Show full text]
  • Institute for Pure and Applied Mathematics, UCLA Annual Progress Report for 2016-2017 Award #1440415 August 7, 2017
    Institute for Pure and Applied Mathematics, UCLA Annual Progress Report for 2016-2017 Award #1440415 August 7, 2017 TABLE OF CONTENTS EXECUTIVE SUMMARY 2 A. PARTICIPANT LIST 3 B. FINANCIAL SUPPORT LIST 3 C. INCOME AND EXPENDITURE REPORT 3 D. POSTDOCTORAL PLACEMENT LIST 4 E. INSTITUTE DIRECTORS’ MEETING REPORT 4 F. PARTICIPANT SUMMARY 15 G. POSTDOCTORAL PROGRAM SUMMARY 16 H. GRADUATE STUDENT PROGRAM SUMMARY 17 I. UNDERGRADUATE STUDENT PROGRAM SUMMARY 18 J. PROGRAM DESCRIPTION 19 K. PROGRAM CONSULTANT LIST 47 L. PUBLICATIONS LIST 49 M. INDUSTRIAL AND GOVERNMENTAL INVOLVEMENT 50 N. EXTERNAL SUPPORT 51 O. COMMITTEE MEMBERSHIP 52 IPAM Annual Report 2016-17 Institute for Pure and Applied Mathematics, UCLA Annual Progress Report for 2016-2017 Award #1440415 August 7, 2017 EXECUTIVE SUMMARY This report covers our activities from June 1, 2016 to June 10, 2017 (which I will refer to as the reporting period). Last year the reporting period ended on May 31. This year, we decided to extend the reporting period to June 10, so the culminating retreat of the spring long program is part of this year’s report, along with the two reunion conferences, which are held the same week. This report includes our 2016 “RIPS” programs, but not 2017. IPAM held two long program in the reporting period: Understanding Many-Particle Systems with Machine Learning Computational Issues in Oil Field Applications IPAM held the following workshops in the reporting period: Turbulent Dissipation, Mixing and Predictability Beam Dynamics Emerging Wireless Networks Big Data Meets Computation Regulatory and Epigenetic Stochasticity in Development and Disease Gauge Theory and Categorification IPAM offers two reunion conferences for each IPAM long program; the first is held a year and a half after the conclusion of the long program, and the second is held one year after the first.
    [Show full text]
  • Evolution of Intrinsic Point Defects in Fluorite-Based Materials: Insights from Atomic-Level Simulation
    EVOLUTION OF INTRINSIC POINT DEFECTS IN FLUORITE-BASED MATERIALS: INSIGHTS FROM ATOMIC-LEVEL SIMULATION By DILPUNEET SINGH AIDHY A DISSERTATION PRESENTED TO THE GRADUATE SCHOOL OF THE UNIVERSITY OF FLORIDA IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF DOCTOR OF PHILOSOPHY UNIVERSITY OF FLORIDA 2009 1 © 2009 Dilpuneet S. Aidhy 2 To my parents with love and gratitude 3 ACKNOWLEDGMENTS At this very juncture of my life, where I now bridge my educational and professional career, I want to take this opportunity to thank some very important people who have made my PhD a wonderful journey. I express my deepest gratitude towards my mentor Prof. Simon Phillpot, whose advising skills, besides scientific knowledge, I find to be exceptional. His enthusiasm towards science, trust and patience with students blended with a great sense of humor has made my PhD thoroughly enjoyable. He has always provided liberty to explore things even not directly related to research and has shared his wisdom. I feel fortunate to have him as an advisor, responsibility of which, he fulfilled perfectly. I also want to thank Dr. Dieter Wolf with whom I have had many thought-provoking discussions from which this thesis has benefited immensely. I have never met a more humble person than him. I admire his love for nature and thank him for stimulating me to explore western US. I also thank Dr. Paul Millet, Dr. Tapan Desai and Srujan, with whom I enjoyed our collaborative work on nuclear materials. Thanks to the friends I made in Idaho, their generosity and warmth softened the blow of Idaho winters.
    [Show full text]
  • A Molecular-Dynamics Study of the Frictional Anisotropy on the 2-Fold
    University of South Florida Scholar Commons Graduate Theses and Dissertations Graduate School 9-16-2008 A Molecular-Dynamics Study of the Frictional Anisotropy on the 2-fold Surface of a d-AlNiCo Quasicrystalline Approximant Heather McRae Harper University of South Florida Follow this and additional works at: https://scholarcommons.usf.edu/etd Part of the American Studies Commons Scholar Commons Citation Harper, Heather McRae, "A Molecular-Dynamics Study of the Frictional Anisotropy on the 2-fold Surface of a d-AlNiCo Quasicrystalline Approximant" (2008). Graduate Theses and Dissertations. https://scholarcommons.usf.edu/etd/280 This Thesis is brought to you for free and open access by the Graduate School at Scholar Commons. It has been accepted for inclusion in Graduate Theses and Dissertations by an authorized administrator of Scholar Commons. For more information, please contact [email protected]. A MolecularDynamics Study of the Frictional Anisotropy on the fold Surface of a dAlNiCo Quasicrystalline Approximant by Heather McRae Harp er A thesis submitted in partial fulllment of the requirements for the degree of Master of Science Department of Physics College of Arts and Sciences University of South Florida Ma jor Professor David Rabson PhD William Matthews Jr PhD Brian Space PhD Matthias Batzill PhD Date of Approval Septemb er Keywords atomistic simulation quasicrystals nanotrib ology contact mechanics ap erio dicity c Copyright Heather McRae Harp er DEDICATION I would like to dedicate this work to my mom for doing everything
    [Show full text]
  • Towards Reality in Nanoscale Materials V
    Towards Reality in Nanoscale Materials V 20th — 22nd February 2012 Levi, Lapland, Finland http://trnm.aalto.fi Contents Contents 2 Organizers 8 Support 8 Report 9 Programme 10 Monday 11 Emilio Artacho: Origin of the 2DEG at oxide interfaces, relation with topology and with redox defects, and possible 1DEG . 12 Peter Bøggild: On chip synthesis and characterisation of nanostructures in- and outside TEM . 13 Mojmír Sob: Ab initio study of mechanical and magnetic properties of Mn-Pt compounds and nanocomposites . 14 Simone Borlenghi: Electronic transport and magnetization dynamics in realistic devices: a multiscale approach . 15 Matthew Watkins: Developing realistic models of interfaces from sim- ulation . 17 Clemens Barth: Two-dimensional growth of nanoclusters and molecules on Suzuki surfaces . 19 Kari Laasonen: Reaction studies of Al-O clusters in water . 20 Mark Rayson: Towards large-scale accurate Kohn-Sham DFT for the cost of tight-binding . 21 Patrick Rinke: Towards a unified description of ground and excited state properties: RPA vs GW ....................... 22 Toma Susi: Core level binding energies of defected and functionalized graphene . 23 Sebastian Standop: Spatial Analysis of Ion Beam induced Defects in Graphene . 24 Thomas Chamberlain: Utilizing carbon nanotubes as nanoreactors . 25 Jonas Björk: Molecular self-assembly of covalent nanostructures: Un- ravelingtheir formation mechanisms . 26 3 4 CONTENTS Patrick Philipp: Simulation of defect formation and sputtering of Si(100) surface under low-energy oxygen bombardment using a reactive force field . 27 Tuesday 29 Carsten Busse: Graphene on metal surfaces . 30 Ossi Lehtinen: Detailed structure and transformations of grain bound- aries in graphene . 31 Fabio Pietrucci: Graph theory meets ab-initio molecular dynamics: atomic structures and transformations at the nanoscale .
    [Show full text]
  • Multiscale Computational Understanding and Growth of 2D Materials: a Review
    www.nature.com/npjcompumats REVIEW ARTICLE OPEN Multiscale computational understanding and growth of 2D materials: a review ✉ Kasra Momeni1,2,3 , Yanzhou Ji4,5, Yuanxi Wang6,7, Shiddartha Paul 1, Sara Neshani8, Dundar E. Yilmaz9, Yun Kyung Shin9, Difan Zhang5, Jin-Wu Jiang10, Harold S. Park11, Susan Sinnott 5, Adri van Duin9, Vincent Crespi 6,7 and Long-Qing Chen3,4,12,13 The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general. npj Computational Materials (2020) 6:22 ; https://doi.org/10.1038/s41524-020-0280-2 1234567890():,; INTRODUCTION thermodynamics and kinetics of mass transport, reaction, and The perfection and physical properties of atomically thin two- growth mechanisms during synthesis of 2D materials.
    [Show full text]