Interatomic Bonding in Solids ：Fundamentals, Simulation, Applications

Publication subTitle ：Fundamentals, Simulation, Applications

Author： Valim Levitin  

Publisher： John Wiley & Sons Inc‎

Publication year： 2013

E-ISBN: 9783527671588

P-ISBN(Hardback):  9783527335077

Subject： O641.1 chemical bonding theories

Language： ENG

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Description

The connection between the quantum behavior of the structure elements of a substance and the parameters that determine the macroscopic behavior of materials has a major influence on the properties exhibited by different solids. Although quantum engineering and theory should complement each other, this is not always the case.

This book aims to demonstrate how the properties of materials can be derived and predicted from the features of their structural elements, generally electrons. In a sense, electronic structure forms the glue holding solids together and it is central to determining structural, mechanical, chemical, electrical, magnetic, and vibrational properties. The main part of the book is devoted to an overview of the fundamentals of density functional theory and its applications to computational solid-state physics and chemistry.

The author shows the technique for construction of models and the computer simulation methods in detail. He considers fundamentals of physical and chemical interatomic bonding in solids and analyzes the predicted theoretical outcome in comparison with experimental data. He applies first-principle simulation methods to predict the properties of transition metals, semiconductors, oxides, solid solutions, and molecular and ionic crystals. Uniquely, he presents novel theories of creep and fatigue that help to anticipate, and prevent, possibly fatal material failures.

As a result, readers gain the knowledge and tools to simulate material properties and design materials with desired characteristics. Due to the interdisciplinary nature of the book, it is suitable for a variety of markets from students to engineers and researchers.

Chapter

Title Page

pp.：  1 – 5

Cover

pp.：  1 – 1

Contents

pp.：  5 – 7

Preface

pp.：  7 – 13

1 Introduction

pp.：  13 – 17

2 From Classical Bodies to Microscopic Particles

pp.：  17 – 23

3 Electrons in Atoms

pp.：  23 – 37

4 The Crystal Lattice

pp.：  37 – 65

5 Homogeneous Electron Gas and Simple Metals

pp.：  65 – 79

6 Electrons in Crystals and the Bloch Waves in Crystals

pp.：  79 – 95

7 Criteria of Strength of Interatomic Bonding

pp.：  95 – 111

8 Simulation of Solids Starting from the First Principles (“ab initio” Models)

pp.：  111 – 125

9 First-Principle Simulation in Materials Science

pp.：  125 – 147

10 Ab initio Simulation of the Ni3Al-based Solid Solutions

pp.：  147 – 161

11 The Tight-Binding Model and Embedded-Atom Potentials

pp.：  161 – 173

12 Lattice Vibration: The Force Coefficients

pp.：  173 – 191

13 Transition Metals

pp.：  191 – 209

14 Semiconductors

pp.：  209 – 231

15 Molecular and Ionic Crystals

pp.：  231 – 249

16 High-Temperature Creep

pp.：  249 – 269

17 Fatigue of Metals

pp.：  269 – 279

18 Modeling of Kinetic Processes

pp.：  279 – 295

Appendix A Table of Symbols

pp.：  295 – 301

Appendix B Wave Packet and the Group and Phase Velocity

pp.：  301 – 305

Appendix C Solution of Equations of the Kronig–Penney Model

pp.：  305 – 307

Appendix D Calculation of the Elastic Moduli

pp.：  307 – 309

Appendix E Vibrations of One-Dimensional Atomic Chain

pp.：  309 – 311

References

pp.：  311 – 315

Index

pp.：  315 – 319

LastPages

pp.：  319 – 323

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