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: |
Table of Contents:
- 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.