Introduction to Computational Nanomechanics: Multiscale and Statistical Simulations

Shaofan Li; Jun Li

doi:10.1017/9780511894770

Introduction to Computational Nanomechanics

Multiscale and Statistical Simulations

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Cao, Guoxin and Ren, Y. 2024. Fracture behaviour of bicrystalline graphene characterized via freestanding indentation. Journal of Micromechanics and Molecular Physics, Vol. 09, Issue. 01, p. 49.

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Hsiung, Wei Jun and Tan, Chih Shan 2024. New Debye Temperature Model of 4H‐SiC Crystal. physica status solidi (b), Vol. 261, Issue. 6,

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Shaofan Li, University of California, Berkeley, Jun Li, Wuhan University of Technology

Publisher:: Cambridge University Press
Online publication date:: October 2022
Print publication year:: 2022
Online ISBN:: 9780511894770
DOI:: https://doi.org/10.1017/9780511894770

Subjects:: Engineering, Solid Mechanics and Materials, Materials Science

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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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Introduction to Computational Nanomechanics

Multiscale and Statistical Simulations

This Book has been cited by the following publications. This list is generated based on data provided by Crossref.

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Contents

Frontmatter
pp i-iv

Contents
pp v-viii

Preface
pp ix-x

Acknowledgments
pp xi-xii

Part I - First-Principles Calculations
pp 1-2

1 - A Short Primer on Quantum Mechanics
pp 3-34

2 - Density Functional Theory
pp 35-51

3 - Quantum Stress
pp 52-75

4 - Introduction to VASP
pp 76-102

Part II - Statistical Molecular Dynamics
pp 103-104

5 - Fundamentals of Statistical Mechanics
pp 105-157

6 - Fundamentals of Molecular Dynamics
pp 158-188

7 - Molecular Dynamics Time Integration Techniques
pp 189-203

8 - Temperature Control in MD Simulations
pp 204-224

9 - Andersen–Parrinello–Rahman Molecular Dynamics
pp 225-248

10 - Introduction to LAMMPS
pp 249-312

11 - Monte Carlo Methods
pp 313-344

12 - Langevin Equations and Dissipative Particle Dynamics
pp 345-372

13 - Nonequilibrium Molecular Dynamics
pp 373-406

Part III - Multiscale Modeling and Simulation
pp 407-408

14 - Virial Theorem and Virial Stress
pp 409-432

15 - Cauchy–Born Rule and Multiscale Methods
pp 433-458

16 - Statistical Theory of Cauchy Continuum
pp 459-471

17 - Multiscale Method (I): Multiscale Micromorphic Molecular Dynamics
pp 472-506

18 - Multiscale Methods (II): Multiscale Finite Element Methods
pp 507-535

Appendix A - Crystal Structure
pp 536-558

Bibliography
pp 559-564

Author Index
pp 565-566

Subject Index
pp 567-572

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Introduction to Computational Nanomechanics

Multiscale and Statistical Simulations

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