Multiscale materials modeling for nanomechanics
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 con...
| Other Authors: | Weinberger, Christopher R.,, Tucker, Garritt J.,, SpringerLink (Online service) |
|---|---|
| Format: | eBook |
| Language: | English |
| Published: |
Switzerland :
Springer,
2016.
Switzerland : 2016. |
| Physical Description: |
1 online resource. |
| Series: |
Springer series in materials science ;
v. 245. |
| Subjects: |
| Summary: |
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 nanomechanics 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. |
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| Item Description: |
Includes bibliographical references and index. Preface; Acknowledgments; Contents; Contributors; 1 Introduction to Atomistic Simulation Methods; 1.1 Introduction; 1.2 Molecular Statics; 1.2.1 Energy Minimization; 1.2.1.1 Line Search Minimization Methods; 1.2.1.2 Damped Dynamics Minimization Methods; 1.2.2 Transition States and Reaction Pathways; 1.3 Boundary Conditions; 1.4 Molecular Dynamics; 1.4.1 Time Integrators; 1.4.1.1 Verlet; 1.4.1.2 SHAKE; 1.4.2 Ensembles and Thermostats; 1.4.3 Initial Conditions and Replicas; 1.5 Observables, Properties, and Continuum Fields; 1.5.1 Equilibrium Properties; 1.5.2 Transport Properties. 1.5.2.1 Analytical Methods1.5.2.2 Direct Methods; 1.5.2.3 Green-Kubo Methods; 1.6 Interatomic Potentials; 1.6.1 Pair Potentials; 1.6.1.1 Lennard-Jones; 1.6.1.2 Morse; 1.6.2 Coulombic Potentials; 1.6.2.1 Advantages and Disadvantages of Pair Potentials; 1.6.3 The Embedded Atom Method; 1.6.4 Extensions of the EAM Formalism; 1.6.5 Other Many-Body Functions; 1.6.6 Ionic Many-Body Potentials; 1.7 Available Software and Potentials; 1.8 Atomistic Simulation Analysis and Visualization; 1.9 Summary and Applications; 1.9.1 Applications to Nanomechanics; References. 2 Fundamentals of Dislocation Dynamics Simulations2.1 Overview; 2.2 Fundamentals; 2.2.1 Problem Formulation; 2.2.2 Basic Features; 2.2.2.1 Driving Forces; 2.2.2.2 Mobility Laws; 2.2.2.3 Line Discretization and Remeshing; 2.2.2.4 Time Integration; 2.2.2.5 Dislocation Collisions; 2.2.3 Additional Aspects; 2.2.3.1 Junctions and Dislocation Intersections; 2.2.3.2 Boundary Conditions; 2.2.3.3 Cross-Slip; 2.2.3.4 2-Dimensional Dislocation Dynamics; 2.3 Running a DD Simulation; 2.3.1 Types of Simulations; 2.3.2 DD Codes; 2.3.3 Input Specification; 2.3.4 Designing a Simulation. 2.3.4.1 Initial Configuration2.3.4.2 Loads and Boundary Conditions; 2.3.4.3 Outputs; 2.3.4.4 Solution Convergence; 2.3.5 Example Simulations; 2.3.5.1 Case Study 1: Activation Stress of a Frank-Read Source; 2.3.5.2 Case Study 2: Spiral-Arm Source Activation in a Cylinder; 2.3.5.3 Case Study 3: Bulk Plasticity Simulation; 2.4 Relation to Models at Other Length/Time Scales; 2.4.1 Lower Scale Models; 2.4.2 Higher Scale Models; 2.4.3 Concurrently Modeling Across Scales; 2.5 Challenges and Current Research Topics; References; 3 Continuum Approximations; 3.1 Introduction. 3.2 Continuum Approximations3.2.1 Classical Theory; 3.2.2 Micromorphic Theories; 3.2.3 Surface Stress; 3.2.4 Nonlocal Theories; 3.3 Homogenization Theory; 3.3.1 Method of Two-Scale Asymptotic Expansion; 3.3.2 Convergence: Strong and Weak; 3.3.3 Homogenization Example; 3.3.4 Computational Homogenization; 3.4 Crystal-Plasticity Models; 3.4.1 Background; 3.4.2 Model Formulations; 3.4.3 CP and Nanomechanics; 3.5 Conclusions; Appendix; Example: Error in the Continuum Approximation; Example: Absence of a Surface Effect in Classical Continuum Mechanics; References. 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 nanomechanics 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. |
| Physical Description: |
1 online resource. |
| Bibliography: |
Includes bibliographical references and index. |
| ISBN: |
9783319334806 3319334808 |