Presenting cutting-edge research and development within multiscale modeling techniques and frameworks, Multiscale Analysis of Deformation and Failure of Materials systematically describes the background, principles and methods withinthis exciting new & interdisciplinary field. The author’s approach emphasizesthe principles and methods of atomistic simulation and its transition to the nano and sub-micron scale of a continuum, which is technically important for nanotechnology and biotechnology. He also pays close attention to multiscale analysis across the micro/meso/macroscopy of a continuum, which has a broad scope of applications encompassing different disciplines and practices, and is an essential extension of mesomechanics. Of equal interest to engineers, scientists, academics and students, Multiscale Analysis of Deformation and Failure of Materials is a multidisciplinary text relevant to those working in the areas of materials science, solid and computational mechanics, bioengineering and biomaterials, and aerospace, automotive, civil, and environmental engineering INDICE: 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 analysiscovering a large range of spatial scales 1.4 Examples in formulating multiscale models from practice References for chapter 1 Chapter 2 Basics of AtomisticSimulation 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 3.3Shell 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 Tersoffand 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: Squarepotential 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 Methods5.1 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 Analysisof 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 shortdiscussion 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 proofof 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 andmultiscale 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 ofequation (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 ofvisualization 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) 10.6Non-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 Referencesfor Appendix 10: Postface
- ISBN: 978-0-470-74429-1
- Editorial: John Wiley & Sons
- Encuadernacion: Rústica
- Páginas: 504
- Fecha Publicación: 17/12/2010
- Nº Volúmenes: 1
- Idioma: Inglés