Computational Materials Science

An Introduction, Second Edition

June Gunn Lee

• Publisher: CRC Press
• Year: 2016
• Print ISBN: 9781138582552
• eBook ISBN: 9781000005233
• Edition: 2
• Topic: Physical Sciences
• Subtopic: Condensed Matter

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Table of contents

• Cover
• Half Title
• Title Page
• Copyright Page
• Dedication
• Contents
• Preface
• Author
• Chapter 1 Introduction
• Chapter 2 Molecular dynamics
• Chapter 3 MD exercises with XMD and LAMMPS
• Chapter 4 First-principles methods
• Chapter 5 Density functional theory
• Chapter 6 Treating solids
• Chapter 7 DFT exercises with Quantum Espresso
• Chapter 8 DFT exercises with VASP
• Chapter 9 DFT exercises with MedeA-VASP
• Appendix A: List of symbols and abbreviations
• Appendix B: Linux basic commands
• Appendix C: Convenient scripts
• Appendix D: The Greek alphabet
• Appendix E: SI prefixes
• Appendix F: Atomic units
• Index