Multiscale Materials Modeling for Nanomechanics

1. Front Matter

   Pages i-xv

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2. Introduction to Atomistic Simulation Methods

   • Reese E. Jones, Christopher R. Weinberger, Shawn P. Coleman, Garritt J. Tucker

   Pages 1-52

3. Fundamentals of Dislocation Dynamics Simulations

   • Ryan B. Sills, William P. Kuykendall, Amin Aghaei, Wei Cai

   Pages 53-87

4. Continuum Approximations

   • Joseph E. Bishop, Hojun Lim

   Pages 89-129

5. Density Functional Theory Methods for Computing and Predicting Mechanical Properties

   • Niranjan V. Ilawe, Marc N. Cercy Groulx, Bryan M. Wong

   Pages 131-158

6. The Quasicontinuum Method: Theory and Applications

   • Dennis M. Kochmann, Jeffrey S. Amelang

   Pages 159-193

7. A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics

   • Pratyush Tiwary, Axel van de Walle

   Pages 195-221

8. Principles of Coarse-Graining and Coupling Using the Atom-to-Continuum Method

   • Reese E. Jones, Jeremy Templeton, Jonathan Zimmerman

   Pages 223-259

9. Concurrent Atomistic-Continuum Simulation of Defects in Polyatomic Ionic Materials

   • Shengfeng Yang, Youping Chen

   Pages 261-296

10. Continuum Metrics for Atomistic Simulation Analysis

    • Garritt J. Tucker, Dan Foley, Jacob Gruber

    Pages 297-315

11. Visualization and Analysis Strategies for Atomistic Simulations

    • Alexander Stukowski

    Pages 317-336

12. Advances in Discrete Dislocation Dynamics Modeling of Size-Affected Plasticity

    • Jaafar A. El-Awady, Haidong Fan, Ahmed M. Hussein

    Pages 337-371

13. Modeling Dislocation Nucleation in Nanocrystals

    • Matthew Guziewski, Hang Yu, Christopher R. Weinberger

    Pages 373-411

14. Quantized Crystal Plasticity Modeling of Nanocrystalline Metals

    • Lin Li, Peter M. Anderson

    Pages 413-440

15. Kinetic Monte Carlo Modeling of Nanomechanics in Amorphous Systems

    • Eric R. Homer, Lin Li, Christopher A. Schuh

    Pages 441-468

16. Nanomechanics of Ferroelectric Thin Films and Heterostructures

    • Yulan Li, Shengyang Hu, Long-Qing Chen

    Pages 469-488

17. Modeling of Lithiation in Silicon Electrodes

    • Feifei Fan, Ting Zhu

    Pages 489-506

18. Multiscale Modeling of Thin Liquid Films

    • Han Hu, Ying Sun

    Pages 507-536

19. Back Matter

    Pages 537-547

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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.

• Atomistic Simluations Nanomechanics
• CAAD
• Coarse-Grained Atomistic Simulations
• Continuum Models
• Continuum Simulations
• Extended Timescale Atomistics
• Graphene Mechanics
• Interface Plasticity
• Metallic Glasses
• Microstructure Defects Modeling
• Multiscale Materials Modeling
• Multiscale Materials Modeling Open Source Code
• Multiscale Modeling Nano
• Multiscale Modeling Nanomechanics
• Nanomechanics
• Particle Simulations
• Quasi-Continuum Models

• Drexel University, Philadelphia, USA

  Christopher R. Weinberger, Garritt J. Tucker

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