Yip, Sidney
Handbook of Materials Modeling
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.
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
Avainsanat: Physics, Numerical and Computational Methods, Condensed Matter, Continuum Mechanics and Mechanics of Materials, Theoretical and Computational Chemistry, Nanotechnology
- Tekijä(t)
- Yip, Sidney
- Julkaisija
- Springer
- Julkaisuvuosi
- 2005
- Kieli
- en
- Painos
- 1
- Sivumäärä
- 3004 sivua
- Kategoria
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- Tiedostomuoto
- E-kirja
- eISBN (PDF)
- 9781402032868