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Handbook of Materials Modeling

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Cover of 'Handbook of Materials Modeling'

Table of Contents

  1. Altmetric Badge
    Book Overview
  2. Altmetric Badge
    Chapter 1 Introduction
  3. Altmetric Badge
    Chapter 2 Understand, Predict, and Design
  4. Altmetric Badge
    Chapter 3 Concepts for Modeling Electrons in Solids: A Perspective
  5. Altmetric Badge
    Chapter 4 Achieving Predictive Simulations with Quantum Mechanical Forces Via the Transfer Hamiltonian: Problems and Prospects
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    Chapter 5 First-Principles Molecular Dynamics
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    Chapter 6 Electronic Structure Calculations with Localized Orbitals: The Siesta Method
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    Chapter 7 Electronic Structure Methods: Augmented Waves, Pseudopotentials and The Projector Augmented Wave Method
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    Chapter 8 Electronic Scale
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    Chapter 9 An Introduction to Orbital-Free Density Functional Theory
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    Chapter 10 AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions
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    Chapter 11 Density-Functional Perturbation Theory
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    Chapter 12 Quasiparticle and Optical Properties of Solids and Nanostructures: The GW-BSE Approach
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    Chapter 13 Hybrid Quantum Mechanics/ Molecular Mechanics Methods and their Application
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    Chapter 14 Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems
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    Chapter 15 Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems
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    Chapter 16 Environment-Dependent Tight-Binding Potential Models
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    Chapter 17 First-Principles Modeling of Phase Equilibria
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    Chapter 18 Diffusion and Configurational Disorder in Multicomponent Solids
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    Chapter 19 Data Mining in Materials Development
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    Chapter 20 Finite Elements in Ab Initio Electronic-Structure Calulations
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    Chapter 21 Ab Initio Study of Mechanical Deformation
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    Chapter 22 Introduction: Atomistic Nature of Materials
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    Chapter 23 Interatomic Potentials for Metals
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    Chapter 24 Interatomic Potential Models for Ionic Materials
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    Chapter 25 Modeling Covalent Bond with Interatomic Potentials
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    Chapter 26 Interatomic Potentials: Molecules
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    Chapter 27 Interatomic Potentials: Ferroelectrics
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    Chapter 28 Energy Minimization Techniques in Materials Modeling
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    Chapter 29 Basic Molecular Dynamics
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    Chapter 30 Generating Equilibrium Ensembles Via Molecular Dynamics
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    Chapter 31 Basic Monte Carlo Models: Equilibrium and Kinetics
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    Chapter 32 Accelerated Molecular Dynamics Methods
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    Chapter 33 Concurrent Multiscale Simulation at Finite Temperature: Coarse-Grained Molecular Dynamics
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    Chapter 34 The Theory and Implementation of the Quasicontinuum Method
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    Chapter 35 Perspective: Free Energies and Phase Equilibria
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    Chapter 36 Free-Energy Calculation Using Nonequilibrium Simulations
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    Chapter 37 Ensembles and Computer Simulation Calculation of Response Functions
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    Chapter 38 Non-Equilibrium Molecular Dynamics
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    Chapter 39 Thermal Transport Process by the Molecular Dynamics Method
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    Chapter 40 Atomistic Calculation of Mechanical Behavior
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    Chapter 41 The Peierls—Nabarro Model of Dislocations: A Venerable Theory and its Current Development
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    Chapter 42 Modeling Dislocations Using a Periodic Cell
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    Chapter 43 A Lattice Based Screw-Edge Dislocation Dynamics Simulation of Body Center Cubic Single Crystals
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    Chapter 44 Atomistics of Fracture
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    Chapter 45 Atomistic Simulations of Fracture in Semiconductors
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    Chapter 46 Multimillion Atom Molecular-Dynamics Simulations of Nanostructured Materials and Processes on Parallel Computers
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    Chapter 47 Modeling Lipid Membranes
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    Chapter 48 Modeling Irradiation Damage Accumulation in Crystals
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    Chapter 49 Cascade Modeling
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    Chapter 50 Radiation Effects in Fission and Fusion Reactors
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    Chapter 51 Texture Evolution During Thin Film Deposition
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    Chapter 52 Atomistic Visualization
  54. Altmetric Badge
    Chapter 53 Mesoscale/Macroscale Computational Methods
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    Chapter 54 Perspective on Continuum Modeling of Mesoscale/ Macroscale Phenomena
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    Chapter 55 Dislocation Dynamics
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    Chapter 56 Discrete Dislocation Plasticity
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    Chapter 57 Crystal Plasticity
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    Chapter 58 Internal State Variable Theory
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    Chapter 59 Ductile Fracture
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    Chapter 60 Continuum Damage Mechanics
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    Chapter 61 Microstructure-Sensitive Computational Fatigue Analysis
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    Chapter 62 Overview of Chapter 4: Mathematical Methods
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    Chapter 63 Elastic Stability Criteria and Structural Bifurcations in Crystals Under Load
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    Chapter 64 Toward a Shear-Transformation-Zone Theory of Amorphous Plasticity
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    Chapter 65 Statistical Physics of Rupture in Heterogeneous Media
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    Chapter 66 Theory of Random Heterogeneous Materials
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    Chapter 67 Modern Interface Methods for Semiconductor Process Simulation
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    Chapter 68 Computing Microstructural Dynamics for Complex Fluids
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    Chapter 69 Continuum Descriptions of Crystal Surface Evolution
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    Chapter 70 Breakup and Coalescence of Free Surface Flows
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    Chapter 71 Conformal Mapping Methods for Interfacial Dynamics
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    Chapter 72 Equationfree Modeling For Complex Systems
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    Chapter 73 Mathematical Strategies for the Coarse-Graining of Microscopic Models
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    Chapter 74 Multiscale Modeling Of Crystalline Solids
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    Chapter 75 Multiscale Computation of Fluid Flow in Heterogeneous Media
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    Chapter 76 Certified Real-Time Solution of Parametrized Partial Differential Equations
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    Chapter 77 Introduction: Rate Processes
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    Chapter 78 A Modern Perspective on Transition State Theory
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    Chapter 79 Transition Path Sampling
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    Chapter 80 Simulating Reactions That Occur Once in a Blue Moon
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    Chapter 81 Order Parameter Approach to Understanding and Quantifying the Physico-Chemical Behavior of Complex Systems
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    Chapter 82 Determining Reaction Mechanisms
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    Chapter 83 Stochastic Theory of Rate Processes
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    Chapter 84 Approximate Quantum Mechanical Methods for Rate Computation in Complex Systems
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    Chapter 85 Quantum Rate Theory: A Path Integral Centroid Perspective
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    Chapter 86 Quantum Theory of Reactive Scattering and Adsorption at Surfaces
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    Chapter 87 Stochastic Chemical Kinetics
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    Chapter 88 Kinetic Monte Carlo Simulation of Non-Equilibrium Lattice-Gas Models: Basic and Refined Algorithms Applied to Surface Adsorption Processes
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    Chapter 89 Simple Models for Nanocrystal Growth
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    Chapter 90 Diffusion in Solids
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    Chapter 91 Kinetic Theory and Simulation of Single-Channel Water Transport
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    Chapter 92 Simplified Models of Protein Folding
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    Chapter 93 Protein Folding: Detailed Models
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    Chapter 94 Point Defects
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    Chapter 95 Point Defects in Metals
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    Chapter 96 Defects and Impurities in Semiconductors
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    Chapter 97 Point Defects in Simple Ionic Solids
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    Chapter 98 Fast Ion Conductors
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    Chapter 99 Defects and Ion Migration in Complex Oxides
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    Chapter 100 Introduction: Modeling Crystal Interfaces
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    Chapter 101 Atomistic Methods for Structure-Property Correlations
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    Chapter 102 Structure and Energy of Grain Boundaries
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    Chapter 103 High-Temperature Structure and Properties of Grain Boundaries
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    Chapter 104 Crystal Disordering in Melting and Amorphization
  106. Altmetric Badge
    Chapter 105 Elastic Behavior of Interfaces
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    Chapter 106 Grain Boundaries in Nanocrystalline Materials
  108. Altmetric Badge
    Chapter 107 Introduction: Microstructure
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    Chapter 108 Phase-Field Modeling
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    Chapter 109 Phase-Field Modeling of Solidification
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    Chapter 110 Coherent Precipitation — Phase Field Method
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    Chapter 111 Ferroic Domain Structures using Ginzburg-Landau Methods
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    Chapter 112 Phase-Field Modeling of Grain Growth
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    Chapter 113 Recrystallization Simulation by Use of Cellular Automata
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    Chapter 114 ModeLing Coarsening Dynamics Using Interface Tracking Methods
  116. Altmetric Badge
    Chapter 115 Kinetic Monte Carlo Method to Model Diffusion Controlled Phase Transformations in the Solid State
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    Chapter 116 Diffusional Transformations: Microscopic Kinetic Approach
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    Chapter 117 Modeling the Dynamics of Dislocation Ensembles
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    Chapter 118 Dislocation Dynamics — Phase Field
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    Chapter 119 Level Set Dislocation Dynamics Method
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    Chapter 120 Coarse-Graining Methodologies for Dislocation Energetics and Dynamics
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    Chapter 121 Level Set Methods for Simulation of Thin Film Growth
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    Chapter 122 Stochastic Equations for Thin Film Morphology
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    Chapter 123 Monte Carlo Methods for Simulating Thin Film Deposition
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    Chapter 124 Microstructure Optimization
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    Chapter 125 Microstructural Characterization Associated with Solid-Solid Transformations
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    Chapter 126 Mesoscale Models of Fluid Dynamics
  128. Altmetric Badge
    Chapter 127 Finite Difference, Finite Element and Finite Volume Methods for Partial Differential Equations
  129. Altmetric Badge
    Chapter 128 Meshless Methods for Numerical Solution of Partial Differential Equations
  130. Altmetric Badge
    Chapter 129 Lattice Boltzmann Methods for Multiscale Fluid Problems
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    Chapter 130 Discrete Simulation Automata: Mesoscopic Fluid Models Endowed with Thermal Fluctuations
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    Chapter 131 Dissipative Particle Dynamics
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    Chapter 132 The Direct Simulation Monte Carlo Method: Going Beyond Continuum Hydrodynamics
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    Chapter 133 Hybrid Atomistic-Continuum Formulations for Multiscale Hydrodynamics
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    Chapter 134 Polymers and Soft Matter
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    Chapter 135 Atomistic Potentials for Polymers and Organic Materials
  137. Altmetric Badge
    Chapter 136 Rotational Isomeric State Methods
  138. Altmetric Badge
    Chapter 137 Monte Carlo Simulation of Chain Molecules
  139. Altmetric Badge
    Chapter 138 The Bond Fluctuation Model and Other Lattice Models
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    Chapter 139 Stokesian Dynamics Simulations for Particle Laden Flows
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    Chapter 140 Brownian Dynamics Simulations of Polymers and Soft Matter
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    Chapter 141 Mechanics of Lipid Bilayer Membranes
  143. Altmetric Badge
    Chapter 142 Field-Theoretic Simulations
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    Chapter 143 Progress in Unifying Condensed Matter Theory
  145. Altmetric Badge
    Chapter 144 The Future of Simulations in Materials Science
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    Chapter 145 Materials by Design
  147. Altmetric Badge
    Chapter 146 Modeling at the Speed of Light
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    Chapter 147 Modeling Soft Matter
  149. Altmetric Badge
    Chapter 148 Drowning in Data — A Viewpoint on Strategies for Doing Science with Simulations
  150. Altmetric Badge
    Chapter 149 Dangers of “Common Knowledge” in Materials Simulations
  151. Altmetric Badge
    Chapter 150 Quantum Simulations as a Tool for Predictive Nanoscience
  152. Altmetric Badge
    Chapter 151 A Perspective of Materials Modeling
  153. Altmetric Badge
    Chapter 152 An Application Oriented View on Materials Modeling
  154. Altmetric Badge
    Chapter 153 The Role of Theory and Modeling in the Development of Materials for Fusion Energy
  155. Altmetric Badge
    Chapter 154 Where are the Gaps?
  156. Altmetric Badge
    Chapter 155 Bridging the Gap Between Quantum Mechanics and Large-Scale Atomistic Simulation
  157. Altmetric Badge
    Chapter 156 Bridging the Gap Between Atomistics and Structural Engineering
  158. Altmetric Badge
    Chapter 157 Multiscale Modeling of Polymers
  159. Altmetric Badge
    Chapter 158 Hybrid Atomistic Modelling of Materials Processes
  160. Altmetric Badge
    Chapter 159 The Fluctuation Theorem and its Implications for Materials Processing and Modeling
  161. Altmetric Badge
    Chapter 160 The Limits of Strength
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    Chapter 161 Simulations of Interfaces Between Coexisting Phases: What Do They Tell Us?
  163. Altmetric Badge
    Chapter 162 How Fast Can Cracks Move?
  164. Altmetric Badge
    Chapter 163 Lattice Gas Automaton Methods
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    Chapter 164 Multi-Scale Modeling of Hypersonic Gas Flow
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    Chapter 165 Commentary on Liquid Simulations and Industrial Applications
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    Chapter 166 Computer Simulations of Supercooled Liquids and Glasses
  168. Altmetric Badge
    Chapter 167 Interplay between Materials Theory and High-Pressure Experiments
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    Chapter 168 Perspectives on Experiments, Modeling and Simu1lations of Grain Growth
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    Chapter 169 Atomistic Simulation of Ferroelectric Domain Walls
  171. Altmetric Badge
    Chapter 170 Measurements of Interfacial Curvatures and Characterization of Bicontinuous Morphologies
  172. Altmetric Badge
    Chapter 171 Plasticity at the Atomic Scale: Parametric, Atomistic, and Electronic Structure Methods
  173. Altmetric Badge
    Chapter 172 A Perspective on Dislocation Dynamics
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    Chapter 173 Dislocation-Pressure Interactions
  175. Altmetric Badge
    Chapter 174 Dislocation Cores and Unconventional Properties of Plastic Behavior
  176. Altmetric Badge
    Chapter 175 3-D Mesoscale Plasticity and Its Connections to Other Scales
  177. Altmetric Badge
    Chapter 176 Simulating Fluid and Solid Particles and Continua with SPH and Spam
  178. Altmetric Badge
    Chapter 177 Modeling of Complex Polymers and Processes
  179. Altmetric Badge
    Chapter 178 Liquid and Glassy Water: Two Materials of Interdisciplinary Interest
  180. Altmetric Badge
    Chapter 179 Material Science of Carbon
  181. Altmetric Badge
    Chapter 180 Concurrent Lifetime-Design of Emerging High Temperature Materials and Components
  182. Altmetric Badge
    Chapter 181 Towards a Coherent Treatment of the Self-Consistency and the Environment-Dependency in a Semi-Empirical Hamiltonian for Materials Simulation
Attention for Chapter 10: AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions
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Chapter title
AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions
Chapter number 10
Book title
Handbook of Materials Modeling
Published in
arXiv, January 2005
DOI 10.1007/978-1-4020-3286-8_10
Book ISBNs
978-1-4020-3287-5, 978-1-4020-3286-8
Authors

Karsten Reuter, Catherine Stampf, Matthias Scheffler, Reuter, Karsten, Stampf, Catherine, Scheffler, Matthias

Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 115 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
United Kingdom 2 2%
Germany 1 <1%
Korea, Republic of 1 <1%
Colombia 1 <1%
India 1 <1%
Austria 1 <1%
Russia 1 <1%
United States 1 <1%
Unknown 106 92%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 34 30%
Researcher 24 21%
Student > Master 11 10%
Student > Bachelor 8 7%
Professor 8 7%
Other 18 16%
Unknown 12 10%
Readers by discipline Count As %
Chemistry 26 23%
Physics and Astronomy 24 21%
Materials Science 18 16%
Chemical Engineering 13 11%
Engineering 9 8%
Other 4 3%
Unknown 21 18%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 3. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 12 January 2023.
All research outputs
#14,663,254
of 25,466,764 outputs
Outputs from arXiv
#182,255
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Outputs of similar age
#127,063
of 151,458 outputs
Outputs of similar age from arXiv
#184
of 274 outputs
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So far Altmetric has tracked 920,677 research outputs from this source. They receive a mean Attention Score of 4.3. This one has done well, scoring higher than 78% of its peers.
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We're also able to compare this research output to 274 others from the same source and published within six weeks on either side of this one. This one is in the 29th percentile – i.e., 29% of its contemporaries scored the same or lower than it.