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Ab initio studies on phase transformation of boron nitride =: 氮化硼相變的第一原理計算. / 氮化硼相變的第一原理計算 / Ab initio studies on phase transformation of boron nitride =: Dan hua peng xiang bian de di yi yuan li ji suan. / Dan hua peng xiang bian de di yi yuan li ji suan

Yu Wei-jian. / Thesis submitted in: November 2000. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2001. / Includes bibliographical references (leaves 70-71). / Text in English; abstracts in English and Chinese. / Yu Wei-jian. / TITLE PAGE --- p.i / THESIS COMMITTEE --- p.ii / ABSTRACT (English) --- p.iii / ABSTRACT (Chinese) --- p.iv / ACKNOWLEDGEMENTS --- p.v / TABLE OF CONTENTS --- p.vi / LIST OF FIGURES --- p.viii / LIST OF TABLES --- p.ix / Chapter CHAPTER 1 --- INTRUDUCTION --- p.1 / Chapter Section 1.1 --- Background of the BN System --- p.1 / Chapter 1.1.1 --- Desirable Properties of c-BN --- p.1 / Chapter 1.1.2 --- Phases in the BN System --- p.2 / Chapter 1.1.3 --- Phase Diagram of BN --- p.4 / Chapter 1.1.4 --- Synthesis Techniques for c-BN Films --- p.5 / Chapter 1.1.5 --- Characterization of BN Films --- p.6 / Chapter Section 1.2 --- Background of Theory --- p.7 / Chapter Section 1.3 --- Objectives --- p.9 / Chapter 1.3.1 --- Determination of Stable State of BN --- p.9 / Chapter 1.3.2 --- Phonon-dispersion Relations of BN --- p.9 / Chapter 1.3.3 --- "Phase (p, T) Diagram" --- p.10 / Chapter 1.3.4 --- Transformation Paths in Direct Compressions --- p.10 / Chapter Section 1.4 --- Roadmap --- p.11 / Chapter CHAPTER 2 --- METHODS --- p.12 / Chapter Section 2.1 --- Density Functional Theory (DFT) for E0 Calculation --- p.12 / Chapter Section 2.2 --- Direct Force-constant Method --- p.16 / Chapter Section 2.2 --- Quasi-harmonic Approximation --- p.26 / Chapter CHAPTER 3 --- RESULTS --- p.27 / Chapter Section 3.1 --- Stable State of BN --- p.27 / Chapter Section 3.2 --- Phonon-dispersion Relations --- p.29 / Chapter Section 3.3 --- "Phase (p, T) Diagram of BN" --- p.36 / Chapter Section 3.4 --- Transformation Paths via Direct Compression --- p.44 / Chapter 3.4.1 --- Direct Compression of h-BN and r-BN --- p.46 / Chapter 3.4.2 --- Direct Compression of t-BN --- p.50 / Chapter Section 3.5 --- Energy Barriers in the Transformation of h-BN to c-BN --- p.52 / Chapter CHAPTER 4 --- DISCUSSION --- p.58 / Chapter Section 4.1 --- Transition States in the Transformation of h-BN to c-BN --- p.58 / Chapter Section 4.2 --- Phonon-dispersion Relations --- p.60 / Chapter Section 4.3 --- Phase Diagrams --- p.62 / Chapter Section 4.4 --- Future Studies --- p.63 / Chapter 4.4.1 --- Cubic BN Films Formation --- p.63 / Chapter 4.4.1.1 --- Nanoarches Nucleation --- p.64 / Chapter 4.4.1.2 --- Growth: Interfaces Between h-BN {0001} and c-BN Planes --- p.64 / Chapter 4.4.2 --- Transformation Paths of w-BN to c-BN and h-BN to r-BN --- p.65 / Chapter CHAPTER 5 --- CONCLUSION --- p.66 / APPENDIX: Mechanistic Models in c-BN Films Formation --- p.67 / REFERENCES --- p.70

Identiferoai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_323556
Date January 2001
ContributorsYu, Weijian., Chinese University of Hong Kong Graduate School. Division of Physics.
Source SetsThe Chinese University of Hong Kong
LanguageEnglish, Chinese
Detected LanguageEnglish
TypeText, bibliography
Formatprint, ix, 71 leaves : ill. ; 30 cm.
RightsUse of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/)

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