Yip, Sidney

Handbook of Materials Modeling

Yip, Sidney - Handbook of Materials Modeling, ebook


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Table of contents

Part A. Part A. Methods

1. Understand, Predict, and Design
Nicola Marzari

2. Concepts for Modeling Electrons in Solids: A Perspective
Marvin L. Cohen

3. Achieving Predictive Simulations with Quantum Mechanical orces Via the Transfer Hamiltonian: Problems and Prospects
Rodney J. Bartlett, Decarlos E. Taylor, Anatoli Korkin

4. First-Principles Molecular Dynamics
Roberto Car, Filippo Angelis, Paolo Giannozzi, Nicola Marzari

5. Electronic Structure Calculations with Localized Orbitals: The Siesta Method
Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Richard M. Martin, Pablo Ordejón, Deniel Sánchez-Portal, José M. Soler

6. Electronic Structure Methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method
Peter E. Blöchl, Johannes Kästner, Clemens J. Först

7. Electronic Scale
James R. Chelikowsky

8. An Introduction to Orbital-Free Density Functional Theory
Vincent L. Lignères, Emily A. Carter

9. Ab Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions
Karsten Reuter, Catherine Stampfl, Matthias Scheffler

10. Density-Functional Perturbation Theory
Paolo Giannozzi, Stefano Baroni

11. Quasiparticle and Optical Properties of Solids and Nanostructures: The GW-BSE Approach
Steven G. Louie, Angel Rubio

12. Hybrid Quantum Mechanics/MolecularMechanics Methods and their Application
Marek Sierka, Joachim Sauer

13. Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems
Alessandra Magistrato, Paolo Carloni

14. Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems
Michael J. Mehl, D. A. Papaconstantopoulos

15. Environment-Dependent Tight-Binding Potential Models
C. Z. Wang, K. M. Ho

16. First-Principles Modeling of Phase Equilibria
Axel Walle, Mark Asta

17. Diffusion and Configurational Disorder in Multicomponent Solids
A. Ven, G. Ceder

18. Data Mining in Materials Development
Dane Morgan, Gerbrand Ceder

19. Finite Elements in Ab Initio Electronic-Structure Calculations
J. E. Pask, P. A. Sterne

20. Ab Initio Study of Mechanical Deformation
Shigenobu Ogata

21. Introduction: Atomistic Nature of Materials
Efthimios Kaxiras, Sidney Yip

22. Interatomic Potentials for Metals
Y. Mishin

23. Interatomic Potential Models for Ionic Materials
Julian D. Gale

24. Modeling Covalent Bond with Interatomic Potentials
João F. Justo

25. Interatomic Potentials: Molecules
Alexander D. MacKerell

26. Interatomic Potentials: Ferroelectrics
Marcelo Sepliarsky, Marcelo G. Stachiotti, Simon R. Phillpot

27. Energy Minimization Techniques in Materials Modeling
C. R. A. Catlow

28. Basic Molecular Dynamics
Ju Li

29. Generating Equilibrium Ensembles Via Molecular Dynamics
Mark E. Tuckerman

30. Basic Monte Carlo Models: Equilibrium and Kinetics
George Gilmer, Sidney Yip

31. Accelerated Molecular Dynamics Methods
Blas P. Uberuaga, Francesco Montalenti, Timothy C. Germann, Arthur F. Voter

32. Concurrent Multiscale Simulation at Finite Temperature: Coarse-Grained Molecular Dynamics
Robert E. Rudd

33. The Theory and Implementation of the Quasicontinuum Method
E. B. Tadmor, R. E. Miller

34. Perspective: Free Energies and Phase Equilibria
David A. Kofke, Daan Frenkel

35. Free-Energy Calculation Using Nonequilibrium Simulations
Maurice Koning, William P. Reinhardt

36. Ensembles and Computer Simulation Calculation of Response Functions
John R. Ray

37. Non-Equilibrium Molecular Dynamics
Giovanni Ciccotti, Raymond Kapral, Alessandro Sergi

38. Thermal Transport Process by the Molecular Dynamics Method
Hideo Kaburaki

39. Atomistic Calculation of Mechanical Behavior
Ju Li

40. The Peierls–Nabarro Model of Dislocations: A Venerable Theory and its Current Development
Gang Lu

41. Modeling Dislocations Using a Periodic Cell
Wei Cai

42. A Lattice Based Screw-Edge Dislocation Dynamics Simulation of Body Center Cubic Single Crystals
Meijie Tang

43. Atomistics of Fracture
Diana Farkas, Robin L. B. Selinger

44. Atomistic Simulations of Fracture in Semiconductors
Noam Bernstein

45. Multimillion Atom Molecular-Dynamics Simulations of Nanostructured Materials and Processes on Parallel Computers
Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano

46. Modeling Lipid Membranes
Christophe Chipot, Michael L. Klein, Mounir Tarek

47. Modeling Irradiation Damage Accumulation in Crystals
Chung H. Woo

48. Cascade Modeling
Jean-Paul Crocombette

49. Radiation Effects in Fission and Fusion Reactors
G. Robert Odette, Brian D. Wirth

50. Texture Evolution During Thin Film Deposition
Hanchen Huang

51. Atomistic Visualization
Ju Li

52. Mesoscale/Macroscale Computational Methods
M. F. Horstemeyer

53. Perspective on Continuum Modeling of Mesoscale/Macroscale Phenomena
D. J. Bammann

54. Dislocation Dynamics
H. M. Zbib, T. A. Khraishi

55. Discrete Dislocation Plasticity
E. Giessen, A. Needleman

56. Crystal Plasticity
M. F. Horstemeyer, G. P. Potirniche, E. B. Marin

57. Internal State Variable Theory
D. L. McDowell

58. Ductile Fracture
M. Zikry

59. Continuum Damage Mechanics
G. Z. Voyiadjis

60. Microstructure-Sensitive Computational Fatigue Analysis
D. L. McDowell

61. Overview of Chapter 4: Mathematical Methods
Martin Z. Bazant, Dimitrios Maroudas

62. Elastic Stability Criteria and Structural Bifurcations in Crystals Under Load
Frederick Milstein

63. Toward a Shear-Transformation-Zone Theory of Amorphous Plasticity
Michael L. Falk, James S. Langer, Leonid Pechenik

64. Statistical Physics of Rupture in Heterogeneous Media
Didier Sornette

65. Theory of Random Heterogeneous Materials
S. Torquato

66. Modern Interface Methods for Semiconductor Process Simulation
J. A. Sethian

67. Computing Microstructural Dynamics for Complex Fluids
Michael J. Shelley, Anna-Karin Tornberg

68. Continuum Descriptions of Crystal Surface Evolution
Howard A. Stone, Dionisios Margetis

69. Breakup and Coalescence of Free Surface Flows
Jens Eggers

70. Conformal Mapping Methods for Interfacial Dynamics
Martin Z. Bazant, Darren Crowdy

71. Equation-Free Modeling for Complex Systems
Ioannis G. Kevrekidis, C. William Gear, Gerhard Hummer

72. Mathematical Strategies for the Coarse-Graining of Microscopic Models
Markos A. Katsoulakis, Dionisios G. Vlachos

73. Multiscale Modeling of Crystalline Solids
E. Weinan, Xiantao Li

74. Multiscale Computation of Fluid Flow in Heterogeneous Media
Thomas Y. Hou

75. Certified Real-Time Solution of Parametrized Partial Differential Equations
Nguyen Ngoc Cuong, Karen Veroy, Anthony T. Patera

Part B. Part B. Methods

76. Introduction: Rate Processes
Horia Metiu

77. A Modern Perspective on Transition State Theory
J. D. Doll

78. Transition Path Sampling
Christoph Dellago

79. Simulating Reactions that Occur Once in a Blue Moon
Giovanni Ciccotti, Raymond Kapral, Alessandro Sergi

80. Order Parameter Approach to Understanding and Quantifying the Physico-Chemical Behavior of Complex Systems
Ravi Radhakrishnan, Bernhardt L. Trout

81. Determining Reaction Mechanisms
Blas P. Uberuaga, Arthur F. Voter

82. Stochastic Theory of Rate Processes
Abraham Nitzan

83. Approximate Quantum Mechanical Methods for Rate Computation in Complex Systems
Steven D. Schwartz

84. Quantum Rate Theory: A Path Integral Centroid Perspective
Eitan Geva, Seogjoo Jang, Gregory A. Voth

85. Quantum Theory of Reactive Scattering and Adsorption at Surfaces
Axel Groß

86. Stochastic Chemical Kinetics
Daniel T. Gillespie

87. Kinetic Monte Carlo Simulation of Non-Equilibrium Lattice-Gas Models: Basic and Refined Algorithms Applied To Surface Adsorption Processes
J. W. Evans

88. Simple Models for Nanocrystal Growth
Pablo Jensen

89. Diffusion in Solids
Göran Wahnström

90. Kinetic Theory and Simulation of Single-Channel Water Transport
Emad Tajkhorshid, Fangqiang Zhu, Klaus Schulten

91. Simplified Models of Protein Folding
Hue Sun Chan

92. Protein Folding: Detailed Models
Vijay Pande

93. Point Defects
C. R. A. Catlow

94. Point Defects in Metals
Kai Nordlund, Robert Averback

95. Defects and Impurities in Semiconductors
Chris G. Walle

96. Point Defects in Simple Ionic Solids
John Corish

97. Fast Ion Conductors
Alan V. Chadwick

98. Defects and Ion Migration in Complex Oxides
M. Saiful Islam

99. Introduction: Modeling Crystal Interfaces
Sidney Yip, Dieter Wolf

100. Atomistic Methods for Structure–Property Correlations
Sidney Yip

101. Structure and Energy of Grain Boundaries
Dieter Wolf

102. High-Temperature Structure and Properties of Grain Boundaries
Dieter Wolf

103. Crystal Disordering in Melting and Amorphization
Sidney Yip, Dieter Wolf, Simon R. Phillpot

104. Elastic Behavior of Interfaces
Dieter Wolf

105. Grain Boundaries in Nanocrystalline Materials
Dieter Wolf

106. Introduction: Microstructure
David J. Srolovitz, Long-Qing Chen

107. Phase-Field Modeling
Alain Karma

108. Phase-Field Modeling of Solidification
Seong Gyoon Kim, Won Tae Kim

109. Coherent Precipitation – Phase Field Method
C. Shen, Y. Wang

110. Ferroic Domain Structures using Ginzburg–LandauMethods
Avadh Saxena, Turab Lookman

111. Phase-Field Modeling of Grain Growth
Carl E. Krill

112. Recrystallization Simulation by Use of Cellular Automata
Dierk Raabe

113. Modeling Coarsening Dynamics using Interface Tracking Methods
John Lowengrub

114. Kinetic Monte Carlo Method to Model Diffusion Controlled Phase Transformations in the Solid State
Georges Martin, Frédéric Soisson

115. Diffusional Transformations: Microscopic Kinetic Approach
I. R. Pankratov, V. G. Vaks

116. Modeling the Dynamics of Dislocation Ensembles
Nasr M. Ghoniem

117. Dislocation Dynamics – Phase Field
Yu U. Wang, Yongmei M. Jin, Armen G. Khachaturyan

118. Level Set Dislocation Dynamics Method
Yang Xiang, David J. Srolovitz

119. Coarse-Graining Methodologies for Dislocation Energetics and Dynamics
J. M. Rickman, R. LeSar

120. Level Set Methods for Simulation of Thin Film Growth
Russel Caflisch, Christian Ratsch

121. Stochastic Equations for Thin Film Morphology
Dimitri D. Vvedensky

122. Monte Carlo Methods for Simulating Thin Film Deposition
Corbett Battaile

123. Microstructure Optimization
S. Torquato

124. Microstructural Characterization Associated with Solid–Solid Transformations
J. M. Rickman, K. Barmak

125. Mesoscale Models of Fluid Dynamics
Bruce M. Boghosian, Nicolas G. Hadjiconstantinou

126. Finite Difference, Finite Element and Finite Volume Methods for Partial Differential Equations
Joaquim Peiró, Spencer Sherwin

127. Meshless Methods for Numerical Solution of Partial Differential Equations
Gang Li, Xiaozhong Jin, N. R. Aluru

128. Lattice Boltzmann Methods for Multiscale Fluid Problems
Sauro Succi, E. Weinan, Efthimios Kaxiras

129. Discrete Simulation Automata: Mesoscopic Fluid Models Endowed with Thermal Fluctuations
Tomonori Sakai, Peter V. Coveney

130. Dissipative Particle Dynamics
Pep Español

131. The Direct Simulation Monte Carlo Method: Going Beyond Continuum Hydrodynamics
Nicolas G. Hadjiconstantinou, Hettithanthrige S. Wijesinghe

132. Hybrid Atomistic–Continuum Formulations for Multiscale Hydrodynamics
Francis J. Alexander

133. Polymers and Soft Matter
L. Mahadevan, Gregory C. Rutledge

134. Atomistic Potentials for Polymers and Organic Materials
Grant D. Smith

135. Rotational Isomeric State Methods
Wayne L. Mattice

136. Monte Carlo Simulation of Chain Molecules
V. G. Mavrantzas

137. The Bond Fluctuation Model and Other Lattice Models
Marcus Müller

138. Stokesian Dynamics Simulations for Particle Laden Flows
Asimina Sierou

139. Brownian Dynamics Simulations of Polymers and Soft Matter
Patrick S. Doyle, Patrick T. Underhill

140. Mechanics of Lipid Bilayer Membranes
Thomas R. Powers

141. Field-Theoretic Simulations
Venkat Ganesan, Glenn H. Fredrickson

142. Progress in Unifying Condensed Matter Theory
Duane C. Wallace

143. The Future of Simulations in Materials Science
D. P. Landau

144. Materials by Design
Gregory B. Olson

145. Modeling at the Speed of Light
J. D. Joannopoulos

146. Modeling Soft Matter
Kurt Kremer

147. Drowning in Data – A Viewpoint on Strategies for Doing Science with Simulations
Dierk Raabe

148. Dangers of “Common Knowledge” in Materials Simulations
Vasily V. Bulatov

149. Quantum Simulations as a Tool for Predictive Nanoscience
Giulia Galli, François Gygi

150. A Perspective of Materials Modeling
William A. Goddard III

151. An Application Oriented View on Materials Modeling
Peter Gumbsch

152. The Role of Theory and Modeling in the Development of Materials for Fusion Energy
Nasr M. Ghoniem

153. Where are the Gaps?
Marshall Stoneham

154. Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation
John A. Moriarty

155. Bridging the Gap between Atomistics and Structural Engineering
J. S. Langer

156. Multiscale Modeling of Polymers
Doros N. Theodorou

157. Hybrid Atomistic Modelling of Materials Processes
Mike Payne, Gábor Csányi, Alessandro Vita

158. The Fluctuation Theorem and its Implications for Materials Processing and Modeling
Denis J. Evans

159. The Limits of Strength
J. W. Morris

160. Simulations of Interfaces between Coexisting Phases: What Do They Tell us?
Kurt Binder

161. How Fast Can Cracks Move?
Farid F. Abraham

162. Lattice Gas Automaton Methods
Jean Pierre Boon

163. Multi-Scale Modeling of Hypersonic Gas Flow
Iain D. Boyd

164. Commentary on Liquid Simulations and Industrial Applications
Raymond D. Mountain

165. Computer Simulations of Supercooled Liquids and Glasses
Walter Kob

166. Interplay between Materials Theory and High-Pressure Experiments
Raymond Jeanloz

167. Perspectives on Experiments, Modeling and Simulation of Grain Growth
Carl V. Thompson

168. Atomistic Simulation of Ferroelectric Domain Walls
I. -Wei Chen

169. Measurements of Interfacial Curvatures and Characterization of Bicontinuous Morphologies
Sow-Hsin Chen

170. Plasticity at the Atomic Scale: Parametric, Atomistic, and Electronic Structure Methods
Christopher Woodward

171. A Perspective on Dislocation Dynamics
Nasr M. Ghoniem

172. Dislocation-Pressure Interactions
J. P. Hirth

173. Dislocation Cores and Unconventional Properties of Plastic Behavior
V. Vitek

174. 3-D Mesoscale Plasticity and its Connections to Other Scales
Ladislas P. Kubin

175. Simulating Fluid and Solid Particles and Continua with SPH and SPAM
Wm.G. Hoover

176. Modeling of Complex Polymers and Processes
Tadeusz Pakula

177. Liquid and Glassy Water: Two Materials of Interdisciplinary Interest
H. Eugene Stanley

178. Material Science of Carbon
Wesley P. Hoffman

179. Concurrent Lifetime-Design of Emerging High Temperature Materials and Components
Ronald J. Kerans

180. Towards a Coherent Treatment of the Self-Consistency and the Environment-Dependency in a Semi-Empirical Hamiltonian for Materials Simulation
C. S. Jayanthi, C. Leahy, M. Yu, S. Y. Wu

Keywords: Physics, Numerical and Computational Methods, Condensed Matter, Continuum Mechanics and Mechanics of Materials, Theoretical and Computational Chemistry, Nanotechnology

Publication year
Page amount
3004 pages
Natural Sciences

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