Computational Materials Science An Introduction 1st Lee Solution Manual

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Product Details:

• ISBN-10 ‏ : ‎ 1439836167
• ISBN-13 ‏ : ‎ 978-1439836163
• Author:  June Gunn Lee

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 Content:

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

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