Computational Materials Science

June Gunn Lee is an emeritus research fellow in the Computational Science Center at the Korea Institute of Science and Technology, where he has worked for 28 years. Currently, he is also lecturing at the University of Seoul. He has published about 70 papers on engineering ceramics and computational materials science. He received his M.S. and Ph.D. in Materials Science and Engineering from the University of Utah, U.S.A.

Preface


Chapter 1 Introduction













1.1 Computational Materials Science
















1.2 Methods in Computational Materials Science
















1.3 Computers













References


Chapter 2 Molecular Dynamics (MD)


2.1 Introduction


2.2 Potentials


2.3 Solutions for Newton’s Equations of Motion


2.4 Initialization


2.5 Integration and Equilibration


2.6 Data Production





Homework


Further Reading


References


Chapter 3 MD Exercises with XMD and LAMMPS



3.1 Potential Curve of Al


3.2 Melting of Ni Cluster


3.3 Sintering of Ni Nano-particles


3.4 Speed Distribution of Ar Gas: A Computer Experiment


3.5 SiC Deposition on Si(001)


3.6 Yield mechanism of Au Nano-wire


3.7 Water Nano-droplet Wrapped by Graphene Nano-ribbon (GNR)


3.8 Stress-strain Behavior of Si-CNT Composite





Homework


References





Chapter 4 First-Principles Methods





4.1 Quantum Mechanics: The Beginning


4.2 Schrödinger’s Wave Equation


4.3 Early First-principles Calculations





Homework


Further Reading


References





Chapter 5 Density Functional Theory (DFT)





5.1 Introduction


5.2 Kohn-Sham (KS) Approach


5.3 Kohn-Sham (KS) Equations


5.4 Exchange-correlation (XC) Functionals


5.5 Solving Kohn-Sham (KS) Equations


5.6 DFT Extensions and Limitations





Homework


Further Reading


References





Chapter 6 Treating Solids





6.1 Pseudo-potential (PP) Approach


6.2 Reducing the Calculation Size


6.3 Bloch Theorem


6.4 Plane-wave (PW) Expansions


6.5 Some Practical Topics


6.6 Practical Algorithms for DFT Runs





Homework


Further Reading


References





Chapter 7 DFT Exercises with VASP





7.1 VASP (Vienna ab-initio Simulation Package)


7.2 Pt-atom


7.3 Pt-FCC
7.4 Convergence Tests


7.5 Pt-bulk


7.6 Pt(111)-surface


7.7 Nudged Elastic Band (Neb) Method


7.8 Pt(111)-catalyst


7.9 Band Structure of Silicon (Si)


7.10 Band Structure of Silicon (Si)-HSE06


7.11 Phonon Calculation for Silicon (Si)


7.12 W12C9-Co28-interface


7.13 Li2MnO3 Battery System with GGA+U Method


7.14 Using GUI for VASP Calculations





Homework


References





Appendix





Appendix 1 List of Symbols and Abbreviations


Appendix 2 LINUX Basic Commands


Appendix 3 Convenient Scripts


Appendix 4 The Greek Alphabet


Appendix 5 SI Prefixes


Appendix 6 Atomic Units





Index