Introduction to Computational Nanomechanics: Multiscale and Statistical Simulations

Shaofan Li; Jun Li

doi:10.1017/9780511894770

An original comprehensive guide on computational nanomechanics discussing basic concepts and implications in areas such as computational physics, materials, mechanics and engineering as well as several other interdisciplinary avenues. This book makes the underlying theory accessible to readers without specialised training or extensive background in quantum physics, statistical mechanics, or theoretical chemistry. It combines a careful treatment of theoretical concepts with a detailed tutorial on computer software and computing implementation, including multiscale simulation and computational statistical theory. Multidisciplinary perspectives are provided, yielding a true insight on the applications of computational nanomechanics across diverse engineering fields. The book can serve as a practical guide with step-by-step discussion of coding, example problems and case studies. This book will be essential reading for students new to the subject, as well as an excellent reference for graduates and researchers.

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Contents

Frontmatter
pp i-iv
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Contents
pp v-viii
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Preface
pp ix-x
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Acknowledgments
pp xi-xii
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Part I - First-Principles Calculations
pp 1-2
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1 - A Short Primer on Quantum Mechanics
pp 3-34
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2 - Density Functional Theory
pp 35-51
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3 - Quantum Stress
pp 52-75
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4 - Introduction to VASP
pp 76-102
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Part II - Statistical Molecular Dynamics
pp 103-104
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5 - Fundamentals of Statistical Mechanics
pp 105-157
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6 - Fundamentals of Molecular Dynamics
pp 158-188
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7 - Molecular Dynamics Time Integration Techniques
pp 189-203
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8 - Temperature Control in MD Simulations
pp 204-224
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9 - Andersen–Parrinello–Rahman Molecular Dynamics
pp 225-248
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10 - Introduction to LAMMPS
pp 249-312
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11 - Monte Carlo Methods
pp 313-344
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12 - Langevin Equations and Dissipative Particle Dynamics
pp 345-372
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13 - Nonequilibrium Molecular Dynamics
pp 373-406
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Part III - Multiscale Modeling and Simulation
pp 407-408
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14 - Virial Theorem and Virial Stress
pp 409-432
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15 - Cauchy–Born Rule and Multiscale Methods
pp 433-458
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16 - Statistical Theory of Cauchy Continuum
pp 459-471
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17 - Multiscale Method (I): Multiscale Micromorphic Molecular Dynamics
pp 472-506
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18 - Multiscale Methods (II): Multiscale Finite Element Methods
pp 507-535
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Appendix A - Crystal Structure
pp 536-558
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Bibliography
pp 559-564
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Author Index
pp 565-566
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Subject Index
pp 567-572
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Introduction to Computational Nanomechanics

Multiscale and Statistical Simulations

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