Computational Materials Science: An Introduction, Second Edition

✍ Scribed by Lee, June Gunn

• Publisher: CRC Press
• Year: 2017
• Tongue: English
• Leaves: 376
• Edition: Second edition
• Category: Library

✦ Synopsis

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

Content: 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 Schrodinger'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

✦ Subjects

Materials;Mathematical models.;Materials;Data processing.;Molecular dynamics;Mathematics.