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Fan, Jinghong

Multiscale Analysis of Deformation and Failure of Materials

€ 133.95

 


Taal / Language : English

Inhoudsopgave:
About the Author
Series Editors Foreword
Preface
Nomenclature
Chapter 1 Introduction
1.1 Material properties based on hierarchy of material structure
1.2 Overview of multiscale analysis
1.3 Framework of multiscale analysis covering a large range of spatial scales
1.4 Examples in formulating multiscale models from practice
References for chapter 1
Chapter 2 Basics of Atomistic Simulation
2.1 The role of atomistic simulation
2.2 Interatomic force and potential function
2.3 Pair potential
2.4 Numerical algorithms for integration and error estimation
2.5 Geometric model development of atomistic system
2.6 Boundary conditions
2.7 Statistical ensembles
2.8 Energy minimization for preprocessing and statistical mechanics data analyses
2.9 Statistical simulation Monte Carlo Methods
References for chapter 2
Chapter 3 Applications of Atomistic Simulation in Ceramics and Metals
Part I: Applications in Ceramics and Materials with Ionic and Covalent Bonds
3.1 Covalent and ionic potentials and atomistic simulation for ceramics
3.2 Born solid model for ionic bonding materials
3.3 Shell Model
3.4 Determination of parameters of short distance potential for oxides
3.5 Applications in ceramics: Defect structure in Scandium doped ceria using static lattice calculation
3.6 Applications in ceramics: Combined study of atomistic simulation with XRD for nonstoichometry mechanisms in Y3 Al5O12 (YAG) garnets
3.7 Applications in ceramics: Conductivity of the YSZ oxide fuel electrolyte and domain switching of ferroelectric ceramics using MD
3.8 Tersoff and Brenner Potentials for covalent materials
3.9 The atomistic stress and atomistic based stress measure
Part II Applications in Metallic Materials and Alloys
3.10 Metallic potentials and atomistic simulation for metals
3.11 Embedded atom methods EAM and MEAM
3.12 Constructing Binary and High Order Potentials from Monoatomic Potentials
3.13 Application examples of metals: MD simulation reveals yield mechanism of metallic nanowires
3.14 Collecting data of atomistic potentials from internet based on a specific technical requirement
References for chapter 3
Appendix for chapter 3
Chapter 4 Quantum Mechanics and Its Energy Linkage with Atomistic Analysis
4.1 From determination of uranium dioxide atomistic potential to see the significance of the QM study
4.2 Some basic concepts of quantum mechanics
4.3 Postulates of quantum mechanics
4.4 The steady state Schrödinger equation of a single particle
4.5 Example Solution: Square potential well with infinite depth
4.6 Schrödinger equation of many body systems and characteristics of its enginvalues and ground state energy
4.7 Three basic solution methods for multi body problems in QM
4.8 Tight binding method
4.9 Hartree Fock (HF) methods
4.10 Electronic density functional theory (DFT)
4.11 Brief introduction for developing interatomic potentials by DFT calculations
References for chapter 4
Appendix 4 Solution to Isolated hydrogen atom
Chapter 5: Concurrent multiscale Analysis by Generalized Particle Dynamics Methods
5.1 Introduction
5.2 The Geometric Model of the GP Method
5.3 Developing natural boundaries between domains of different scales
5.4 Verification of seamless transition via 1 D model
5.5 An Inverse Mapping Method for Dynamics Analysis of Generalized Particles
5.6 Applications of the GP method
5.7 Validation by comparison of dislocation initiation and evolution predicted by MD and GP
5.8 Validation by comparison of slip patterns predicted by MD and GP
5.9 Summary and Discussions
5.10 States of arts of concurrent multiscale analysis
References for chapter 5
Chapter 6 Quasicontinuum Concurrent and Semi Analytical hierarchical Multiscale Methods across Atoms/Continuum
6.1 Introduction
Part 6 1 Basic Energy Principle and Numerical Solution Techniques in Solid Mechanics
6.2 Principle of minimum potential energy of solids and structures
6.3 Essential points of finite element methods
Part 6 2 Quasicontinuum (QC) concurrent method of multiscale analysis
6.4 The idea, feature and the method of the QC method
6.5 Fully non localized QC method
6.6 Applications of the QC method
6.7 A short discussion about the QC method
Part 6 3 Analytical and Semi analytical Multiscale Methods across Atomic/Continuum Scales
6.8 More Discussions about deformation gradient and Cauchy Born rule
6.9 Analytical/semi analytical methods across atom/continuum scales based on the Cauchy Born rule
6.10 Atomistic based continuum model of hydrogen storage with carbon nanotubes
6.11 Atomistic based model for mechanical, electric and thermal properties of nanotubes
6.12 A proof of three dimensional inverse mapping rule of the GP method
References for chapter 6
Chapter 7 A further Introduction of Concurrent Multiscale Methods
7.1 General feature in geometry of concurrent multiscale modeling
7.2 Physical feature of concurrent multiscale models
7.3 MAAD method for analysis across ab initio, atomic and macroscopic scales
7.4 Force Based formulation of concurrent multiscale modeling
7.5 Coupled atom discrete dislocation dynamics (CADD) multiscale method
7.6 One dimension model for a multiscale dynamic analysis
7.7 Bridging domains method
7.8 One dimensional benchmark tests of interface compatibility for DC methods
7.9 Systematic performance benchmark of most DC atomistic/Continuum coupling methods
7.10 The embedded statistical coupling method (ESCM)
References for chapter 7
Chapter 8 Hierarchical Multiscale Methods for Plasticity
8.1 A methodology of hierarchical multiscale analysis across micro/meso/macroscopic scales and information transformation between these scales
8.2 Quantitative meso macro bridging based on self consistent scheme
8.3 Basics of continuum plasticity theory
8.4 Internal variable theory, back stress and elastoplastic constitutive equations
8.5 Quantitative micro meso bridging by developing meso cell constitutive equation based on microscopic analysis
8.6 Determining size effect on yield stress and kinematic hardening through dislocation analysis 
8.7 Numerical methods to link plastic strains at the mesoscopic and macroscopic scales
8.8 Experimental study on layer thickness effects on cyclic creep (ratcheting)
8.9 Numerical results and comparison between experiments and multiscale simulation
8.10 Findings in microscopic scale by the multiscale analysis
8.11 Summary and conclusions
References for chapter 8
Appendix 8A The constitutive equations and expressions of parameters
Appendix 8B: Derivation of equation (8 12e) and matrix elements
Chapter 9 Topics in Material Design, Temporal Multiscale Problems and Bio Materials
Part I Materials Design
9.1 Multiscale Modeling in Materials Design
Part II Temporal Multiscale Problems
9.2 General introduction of temporal multiscale problems
9.3 Concepts of infrequent events
9.4 Minimum energy path (MEB) and transition state theory in atomistic simulation
9.5 Applications and Impacts of NEB methods
Part 3: Multiscale Analysis of Protein Materials and Medical Implant Problems
9.6 Multiscale analysis of protein materials
9.7 Multiscale Analysis of Medical Implants
References for chapter 9
Appendix 9A Derivation of governing equation (9 11) for implicit relationship of stress, strain rate, temperature in terms of activation energy and activation volume
Chapter 10 Simulation Schemes, Softwares, Lab Practice and Applications
Part 1:  Basics of Computer Simulations
10.0 Prerequisite: Basic knowledge of UNIX system and shell commands
10.1 A simple molecular dynamics (MD) program
10.2 Static lattice calculations using GULP
10.3 Introduction of visualization tools and gnuplot
10.4 Running an atomistic simulation using a public MD software DL POLY
10.5 Nve and npt ensemble in MD simulation
Part 2:  Simulation applications in metals and ceramics by molecular dynamics (MD)
10.6 Non Equilibrium MD simulation of one phase model under external shearing (1)
10.7 Non Equilibrium MD simulation of a one phase model under external Shearing (2)
10.8 Non equilibrium MD simulation of a two phase model under external shearing
Part 3:  Atomistic Simulation for Protein Water System and Brief Introduction of Large scale Atomic/Molecular System (LAMMPS)
10.9 Using NAMD software for biological atomistic simulation
10.10 Stretching of a protein Module (1): System building and equilibration with VMD/NAMD
10.11 Stretching of a protein Module (2): Non Equilibrium MD simulation with NAMD
10.12 Brief introduction of LAMMPS
References for chapter 10
Appendix 10.1: Code Installation Guide
Appendix 10.2: Brief Introduction of FORTRAN90
Appendix 10.3: Brief introduction of VIM
Appendix 10.4 Basic knowledge of numerical algorithm for force calculation
Appendix 10.5 Basic knowledge of parallel numerical algorithm
References for Appendix 10:
Postface
 
Extra informatie: 
Hardback
512 pagina's
Januari 2010
1018 gram
249 x 178 x 32 mm
Wiley-Blackwell us

Levertijd: 5 tot 11 werkdagen