1. Introduction to Atomistic Simulation Methods.- 2. Fundamentals of Dislocation Dynamics Simulations.- 3. Continuum Approximations.- 4. Density Functional Theory Methods for Computing and Predicting Mechanical Properties.- 5. The Quasicontinuum Method: Theory and Applications.- 6. A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics.- 7. Principles of Coarse-graining and Coupling using the Atom-to-Continuum (AtC) Method.- 8. Concurrent Atomistic-Continuum Simulation of Defects in Polyatomic Ionic Materials.- 9. Continuum Metrics for Atomistic Simulation Analysis.- 10. Visualization and Analysis Strategies for Atomistic Simulations.- 11. Advances in Discrete Dislocation Dynamics Modeling of Size-Affected Plasticity.- 12. Modeling Dislocation Nucleation in Nanocrystals.- 13. Quantized Crystal Plasticity Modeling of Nanocrystalline Metals.- 14. Kinetic Monte Carlo Modeling of Nanomechanics in Amorphous Systems.- 15. Nanomechanics of Ferroelectric Thin Films and Heterostructures.- 16. Modeling of Lithiation in Silicon Electrodes.- 17. Multiscale Modeling of Thin Liquid Films.- Appendix: Available Software and Codes.- Index.

This book presents a unique combination of chapters that together
provide a practical introduction to multiscale modeling applied to nanoscale
materials mechanics. The goal of this book is to present a balanced
treatment of both the theory of the methodology, as well as some practical
aspects of conducting the simulations and models. The first half of the
book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale.
Included in this set of methods are several different concurrent multiscale
methods for bridging time and length scales applicable to mechanics at the nanoscale
regime. The second half of the book presents a range of case
studies from a varied selection of research groups focusing either on a the application
of multiscale modeling to a specific nanomaterial, or novel analysis techniques
aimed at exploring nanomechanics. Readers are also directed to
helpful sites and other resources throughout the book where the simulation
codes and methodologies discussed herein can be accessed. Emphasis on the
practicality of the detailed techniques is especially felt in the latter half
of the book, which is dedicated to specific examples to study
nanomechanics and multiscale materials behavior. An instructive avenue for
learning how to effectively apply these simulation tools to solve nanomechanics
problems is to study previous endeavors. Therefore, each chapter is
written by a unique team of experts who have used multiscale materials modeling
to solve a practical nanomechanics problem. These chapters provide an extensive
picture of the multiscale materials landscape from problem statement through
the final results and outlook, providing readers with a roadmap for
incorporating these techniques into their own research.