This book presents a unique combination of chapters that togetherprovide a practical introduction to multiscale modeling applied to nanoscalematerials mechanics. The goal of this book is to present a balancedtreatment of both the theory of the methodology, as well as some practicalaspects of conducting the simulations and models. The first half of thebook 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 multiscalemethods for bridging time and length scales applicable to mechanics at the nanoscaleregime. The second half of the book presents a range of casestudies from a varied selection of research groups focusing either on a the applicationof multiscale modeling to a specific nanomaterial, or novel analysis techniquesaimed at exploring nanomechanics. Readers are also directed tohelpful sites and other resources throughout the book where the simulationcodes and methodologies discussed herein can be accessed. Emphasis on thepracticality of the detailed techniques is especially felt in the latter halfof the book, which is dedicated to specific examples to studynanomechanics and multiscale materials behavior. An instructive avenue forlearning how to effectively apply these simulation tools to solve nanomechanicsproblems is to study previous endeavors. Therefore, each chapter iswritten by a unique team of experts who have used multiscale materials modelingto solve a practical nanomechanics problem. These chapters provide an extensivepicture of the multiscale materials landscape from problem statement throughthe final results and outlook, providing readers with a roadmap forincorporating these techniques into their own research.
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.