Crystals Defects and Microstructures Modeling Across Scales 1st Edition by Rob Phillips ISBN 9780521790055 0521790050

Crystals Defects and Microstructures Modeling Across Scales 1st Edition by Rob Phillips – Ebook PDF Instant Download/Delivery: 9780521790055, 0521790050
Full download Crystals Defects and Microstructures Modeling Across Scales 1st Edition after payment

Product details: 

ISBN 10: 0521790050

ISBN 13:  9780521790055

Author: Rob Phillips

Physical and computational materials modeling converge in this substantial volume by Rob Phillips. With around 720–780 pages of theory, examples, case studies, and computational frameworks, it stands out as an accessible yet deep resource in materials science. The book is ideal for postgraduate study or as a long-term reference for researchers tackling multiscale modeling challenges.

Table of contents: 

Part One: Thinking About the Material World

1. Idealizing Material Response A Material World
Materials: A Databook Perspective
The Structure-Properties Paradigm
Controlling Structure: The World of Heat and Beat
Modeling of Materials
The Case for Modeling
Modeling Defined: Contrasting Perspectives
Case Studies in Modeling
Modeling and the Computer: Numerical Analysis vs Simulation
Further Reading

2. Continuum Mechanics Revisited
Continuum Mechanics as an Effective Theory
Kinematics: The Geometry of Deformation
Deformation Mappings and Strain
Geometry of Rigid Deformation
Geometry of Slip and Twinning
Geometry of Structural Transformations
Forces and Balance Laws
Forces Within Continua: Stress Tensors
Equations of Continuum Dynamics
Configurational Forces and the Dynamics of Defects
Continuum Descriptions of Deformation and Failure
Constitutive Modeling
Linear Elastic Response of Materials
Plastic Response of Crystals and Polycrystals
Continuum Picture of Fracture
Boundary Value Problems and Modeling
Principle of Minimum Potential Energy and Reciprocal Theorem
Elastic Green Function
Method of Eigenstrains
Numerical Solutions: Finite Element Method
Difficulties with the Continuum Approach
Further Reading
Problems

3. Quantum and Statistical Mechanics Revisited
Background
Quantum Mechanics
Background and Formalism
Catalog of Important Solutions
Finite Elements and Schrödinger
Quantum Corrals: A Finite Element Analysis
Metals and the Electron Gas
Quantum Mechanics of Bonding
Statistical Mechanics
Entropy of Mixing
The Canonical Distribution
Information Theoretic Approach to Statistical Mechanics
Statistical Mechanics Models for Materials
Bounds and Inequalities: The Bogoliubov Inequality
Correlation Functions: The Kinematics of Order
Computational Statistical Mechanics
Further Reading
Problems

Part Two: Energetics of Crystalline Solids

4. Energetic Description of Cohesion in Solids
The Role of the Total Energy in Modeling Materials
Conceptual Backdrop for Characterizing the Total Energy
Atomistic and Continuum Descriptions Contrasted
The Many-Particle Hamiltonian and Degree of Freedom Reduction
Pair Potentials
Generic Pair Potentials
Free Electron Pair Potentials
Potentials with Environmental and Angular Dependence
Diagnostics for Evaluating Potentials
Pair Functionals
Angular Forces: A First Look
Tight-Binding Calculations of the Total Energy
The Tight-Binding Method
An Aside on Periodic Solids: k-space Methods
Real Space Tight-Binding Methods
First-Principles Calculations of the Total Energy
Managing the Many-Particle Hamiltonian
Total Energies in the Local Density Approximation
Choosing a Description of the Total Energy: Challenges and Conundrums
Further Reading
Problems

5. Thermal and Elastic Properties of Crystals
Thermal and Elastic Material Response
Mechanics of the Harmonic Solid
Total Energy of the Thermally Fluctuating Solid
Atomic Motion and Normal Modes
Phonons
Buckminsterfullerene and Nanotubes: A Case Study in Vibration
Thermodynamics of Solids
Harmonic Approximation
Beyond the Harmonic Approximation
Modeling the Elastic Properties of Materials
Linear Elastic Moduli
Nonlinear Elastic Material Response: Cauchy-Bom Elasticity
Further Reading
Problems

6. Structural Energies and Phase Diagrams
Structures in Solids
Atomic-Level Geometry in Materials
Structural Energies of Solids
Pair Potentials and Structural Stability
Structural Stability in Transition Metals
Structural Stability Reconsidered: The Case of Elemental Si
Elemental Phase Diagrams
Free Energy of the Crystalline Solid
Free Energy of the Liquid
Putting It All Together
An Einstein Model for Structural Change
A Case Study in Elemental Mg
Alloy Phase Diagrams
Constructing the Effective Energy: Cluster Expansions
Statistical Mechanics for the Effective Hamiltonian
The Effective Hamiltonian Revisited: Relaxations and Vibrations
The Alloy Free Energy
Case Study: Oxygen Ordering in High Tc Superconductors
Summary
Further Reading
Problems

Part Three: Geometric Structures in Solids: Defects and Microstructures

7. Point Defects in Solids
Point Defects and Material Response
Material Properties Related to Point Disorder
Diffusion
Effective Theories of Diffusion
Geometries and Energies of Point Defects
Crystallographic Preliminaries
A Continuum Perspective on Point Defects
Microscopic Theories of Point Defects
Point Defects in Si: A Case Study
Point Defect Motions
Material Parameters for Mass Transport
Diffusion via Transition State Theory
Diffusion via Molecular Dynamics
A Case Study in Diffusion: Interstitials in Si
Defect Clustering
Further Reading
Problems

8. Line Defects in Solids
Permanent Deformation of Materials
Yield and Hardening
Structural Consequences of Plastic Deformation
Single Crystal Slip and the Schmid Law
The Ideal Strength Concept and the Need for Dislocations
Geometry of Slip
Topological Signature of Dislocations
Crystallography of Slip
Elastic Models of Single Dislocations
The Screw Dislocation
The Volterra Formula
The Edge Dislocation
Mixed Dislocations
Interaction Energies and Forces
The Peach-Koehler Formula
Interactions and Images: Peach-Koehler Applied
The Line Tension Approximation
Modeling the Dislocation Core: Beyond Linearity
Dislocation Dissociation
The Peierls-Nabarro Model
Structural Details of the Dislocation Core
Three-Dimensional Dislocation Configurations
Dislocation Bow-Out
Kinks and Jogs
Cross Slip
Dislocation Sources
Dislocation Junctions
Further Reading
Problems

9. Wall Defects in Solids: Interfaces in Materials
Interfacial Confinement
Free Surfaces
Crystallography and Energetics of Ideal Surfaces
Reconstruction at Surfaces
Steps on Surfaces
Stacking Faults and Twins
Structure and Energetics of Stacking Faults
Planar Faults and Phase Diagrams
Grain Boundaries
Bicrystal Geometry
Grain Boundaries in Polycrystals
Energetic Description of Grain Boundaries
Triple Junctions of Grain Boundaries
Diffuse Interfaces
Modeling Interfaces: A Retrospective
Further Reading
Problems

10. Microstructure and its Evolution
Microstructures in Materials
Microstructural Taxonomy
Microstructural Change
Models of Microstructure and its Evolution
Inclusions as Microstructure
Eshelby and the Elastic Inclusion
The Question of Equilibrium Shapes
Precipitate Morphologies and Interfacial Energy
Equilibrium Shapes: Elastic and Interfacial Energy
A Case Study in Inclusions: Precipitate Nucleation
Temporal Evolution of Two-Phase Microstructures
Microstructure in Martensites
The Experimental Situation
Geometrical and Energetic Preliminaries
Twinning and Compatibility
Fine-Phase Microstructures and Attainment
The Austenite-Martensite Free Energy Reconsidered
Microstructural Evolution in Polycrystals
Phenomenology of Grain Growth
Modeling Grain Growth
Microstructure and Materials
Further Reading
Problems

Part Four: Facing the Multiscale Challenge of Real Material Behavior

11. Points, Lines and Walls: Defect Interactions and Material Response
Defect Interactions and the Complexity of Real Material Behavior
Diffusion at Extended Defects
Background on Short-Circuit Diffusion
Diffusion at Surfaces
Mass Transport Assisted Deformation
Phenomenology of Creep
Nabarro-Herring and Coble Creep
Dislocations and Interfaces
Dislocation Models of Grain Boundaries
Dislocation Pile-Ups and Slip Transmission
Cracks and Dislocations
Variation on a Theme of Irwin
Dislocation Screening at a Crack Tip
Dislocation Nucleation at a Crack Tip
Dislocations and Obstacles: Strengthening
Conceptual Overview of the Motion of Dislocations Through a Field of Obstacles
The Force Between Dislocations and Glide Obstacles
The Question of Statistical Superposition
Solution Hardening
Precipitate Hardening
Dislocation-Dislocation Interactions and Work Hardening
Further Reading
Problems

12. Bridging Scales: Effective Theory Construction
Problems Involving Multiple Length and Time Scales
Problems with Multiple Temporal Scales: The Example of Diffusion
Problems with Multiple Spatial Scales: The Example of Plasticity
Generalities on Modeling Problems Involving Multiple Scales
Historic Examples of Multiscale Modeling
Effective Theory Construction
Degree of Freedom Selection: State Variables, Order Parameters and Configurational Coordinates
Dynamical Evolution of Relevant Variables: Gradient Flow Dynamics and Variational Principles
Inhomogeneous Systems and the Role of Locality
Models with Internal Structure
Effective Hamiltonians
Bridging Scales in Microstructural Evolution
Hierarchical Treatment of Diffusive Processes
From Surface Diffusion to Film Growth
Solidification Microstructures
Two-Phase Microstructures Revisited
A Retrospective on Modeling Microstructural Evolution
Bridging Scales in Plasticity
Mesoscopic Dislocation Dynamics
A Case Study in Dislocations and Plasticity: Nanoindentation
A Retrospective on Modeling Plasticity Using Dislocation Dynamics
Bridging Scales in Fracture
Atomic-Level Bond Breaking
Cohesive Surface Models
Cohesive Surface Description of Crack Tip Dislocation Nucleation
Further Reading
Problems

13. Universality and Specificity in Materials
Materials Observed
What is a Material: Another Look
Structural Observations
Concluding Observations on the Observations
How Far Have We Come?
Universality in Materials
Specificity in Materials
The Program Criticized
Intriguing Open Questions
In Which the Author Takes His Leave
References
Index

People also search for:

    
crystals defects and microstructures
    
crystals defects and microstructures modeling across scales
    
explain crystal defects
    
what are defects in crystals
    
types of defects in crystals

Tags: Rob Phillips, Crystals Defects, Microstructures Modeling