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.

Provides a comprehensive introduction to the common computational tools used in multiscale modeling with a particular focus on Features chapters on a number of key emerging multiscale and analysis methods written by the experts who are developing these tools Presents an extensive collection of case studies demonstrating the use of multiscale modeling in real nanomechanics applications and novel approaches to analyze and connect scales in nanomechanics Includes links to both commercial and open source codes and software Equips readers with the necessary background, practical tips, and codes to incorporate these techniques into their own research Includes supplementary material: sn.pub/extras

Inhalt

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.