Computational Materials Science: An Introduction

Computational Materials Science: An Introduction covers the essentials of computational science and explains how computational tools and techniques work to help solve materials science problems. The book focuses on two levels of a materials system: the electronic structure level of nuclei and electrons and the atomistic/molecular level. It presents computational treatments of these system levels using molecular dynamics (MD) and first-principles methods, since they are most relevant in materials science and engineering. After a general overview of computational science, the text introduces MD methods based on classical mechanics and covers their implementation with run examples of XMD and LAMMPS. The author discusses first-principles methods based on quantum mechanics at an introductory level, using illustrations and analogies to assist students in understanding this difficult subject. The book then describes the density functional theory (DFT)—the first-principles method that can handle materials practically. It also reveals how each orbital of electron leads to particular properties of solids, such as total energy, band structure, and barrier energy. The final chapter implements the DFT into actual calculations with various run examples via the VASP program. Computational methods are contributing more than ever to the development of advanced materials and new applications. For students and newcomers to computational science, this text shows how computational science can be used as a tool for solving materials problems. Further reading sections provide students with more advanced references.

Table of Contents:
Introduction Computational materials science Methods in computational materials science Computers Molecular Dynamics Introduction Potentials Solutions for Newton’s equations of motion Initialization Integration/equilibration Data production MD Exercises with XMD and LAMMPS Potential curve of Al Melting of Ni cluster Sintering of Ni nanoparticles Speed distribution of Ar gas: A computer experiment SiC deposition on Si(001) Yield mechanism of Au nanowire Nanodroplet of water wrapped by graphene nanoribbon First-Principles Methods Quantum mechanics: The beginning Schrödinger’s wave equation Early first-principles calculations Density Functional Theory Introduction Kohn–Sham approach Kohn–Sham equations Exchange-correlation functional Solving Kohn–Sham equations DFT extensions and limitations Treating Solids Pseudopotential approach Reducing the calculation size Bloch theorem Plane-wave expansions Some practical topics Practical algorithms for DFT runs DFT Exercises with VASP VASP Pt-atom Pt-FCC Convergence tests Pt-bulk Pt(111)-surface Nudged elastic band method Pt(111)-catalyst Band structure of silicon Phonon calculation for silicon 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 References appear at the end of each chapter.

About the Author :
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. He has published roughly 70 papers on engineering ceramics and computational materials science. He earned a Ph.D. in materials science and engineering from the University of Utah.