Zhuang, Chunqiang: Theoretical investigation and experimental confirmation of crystalline and amorphous Si, B, C, N–based hard materials. 2013
Inhalt
- Front page
- Zusammenfassung
- Acknowledgements
- List of Publications
- Table of Contents
- List of Abbreviations
- Abstract
- 1 Introduction
- 1.1 Research Background
- 1.2 Crystalline B–C–N Materials
- 1.3 Amorphous B–C–N Materials
- 1.4 The Aim of This Work
- 2 Theoretical Background
- 2.1 Born–Oppenheimer Approximation
- 2.2 Hartree–Fock Theory
- 2.3 Density Functional Theory
- 2.4 Pseudopotentials
- 2.5 Vienna ab initio Simulation Package (VASP)
- 2.6 Computational Methods Employed in This Work
- 3 Theoretical Calculations on Crystalline B–C–N Materials
- 3.1 Crystalline BC2N Materials
- 3.2 Crystalline BCxN Materials
- 3.3 Crystalline BxCyNz Materials
- 3.4 Crystalline BCx Materials
- 4 Theoretical Calculations on Amorphous B–C–N Materials
- 4.1 Structural Model
- 4.2 Computational Detail
- 4.3 Structural Stability
- 4.4 Mechanical Properties
- 4.5 Summary
- 5 Experimental Synthesis of Si, B, C and N–based Amorphous Materials
- 6 Summary and Outlook
- References