Volume 291, Issue 1

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December 1992

Symposium O — Materials Theory and Modeling

Issue Editors:

Paul Bristowe,
Jeremy Broughton,
John Newsam

104 articles in this issue

Classical and Quantum Simulations for Large Systems on Parallel Computers
Priya Vashishta
Rajiv K. Kalla
Jin Yu
OriginalPaper 01 November 1992 Pages: 3 - 14
New Technique for AB Initio Atomistic Potentials and Application to Thermal Expansion of Ni/Cr Alloys
J. Mei
B.R. Cooper
F.L. VanScoy
OriginalPaper 01 November 1992 Pages: 15 - 20
Pseudohamiltonians and Quantum Monte Carlo
A. Bosin
V. Fiorentini
G. B. Bachelet
OriginalPaper 01 November 1992 Pages: 21 - 26
Transferable Total Energy Parametrization for Metals
M. Sigalas
D.A. Papaconstantopoulos
OriginalPaper 01 November 1992 Pages: 27 - 30
Interatomic Potentials from First-Principles Calculations
Furio Ercolessi
James B. Adams
OriginalPaper 01 November 1992 Pages: 31 - 36
Parallel Molecular Dynamics with the Embedded Atom Method
Steven J. Plimpton
Bruce A. Hendrickson
OriginalPaper 01 November 1992 Pages: 37 - 42
A Method for the Determination of Real-Space Interatomic Force-Constants
Andrew A. Quong
Amy Y. Liu
Barry M. Klein
OriginalPaper 01 November 1992 Pages: 43 - 48
Reconstruction of Twist Grain Boundaries in Gold
S. R. Phillpot
OriginalPaper 01 November 1992 Pages: 49 - 54
A Tight-Binding Molecular Dynamics Simulation of the Melting and Solidification of Silicon
Andrew Horsfield
Paulette Clancy
OriginalPaper 01 November 1992 Pages: 55 - 60
Quantum Simulation of Amorphous Silicon: Preparation, Structure and Properties
L. Colombo
G. Servalli
OriginalPaper 01 November 1992 Pages: 61 - 66
The Si Vacancy: An Example of a Pressure-Sensitive Jahn-Teller System
Eugen Tarnow
OriginalPaper 01 November 1992 Pages: 67 - 72
Quantum Dynamical Simulation of Many Electron-Phonon Coupled Systems on Parallel Computers
Aiichiro Nakano
Rajiv K. Kalia
Priya Vashishta
OriginalPaper 01 November 1992 Pages: 73 - 78
Can the Strength of Brittle Materials be Enhanced?
L. Monette
M. P. Anderson
G. S. Grest
OriginalPaper 01 November 1992 Pages: 79 - 84
Simple Flexible Boundary if Conditions for the Atomistic Simulation of Dislocation Core Structure and Motion
Roberto Pasianot
Eduardo J. Savino
Diana Farkas
OriginalPaper 01 November 1992 Pages: 85 - 90
Massively Parallel Molecular Dynamics Simulations of Two-dimensional Materials at High Strain Rates
Norman J. Wagner
Brad Lee Holian
OriginalPaper 01 November 1992 Pages: 91 - 96
Analogy Between the Groundstate of an Antiferromagnet and the Mode of Quasi-Static Deformation of a Packing of Spheres
P. Evesque
OriginalPaper 01 November 1992 Pages: 97 - 102
Effect of Hydrogen on Dislocation Emission from a Crack Tip in Nickel
Richard G. Hoagland
OriginalPaper 01 November 1992 Pages: 103 - 108
Effect of Impurities on the Electronic Structure of Grain Boundaries and Intergranular Cohesion in Tungsten
Genrich L. Krasko
OriginalPaper 01 November 1992 Pages: 109 - 114
Phase Stability and Diagrams from First Principles
J.M. Sanchez
J.D. Becker
OriginalPaper 01 November 1992 Pages: 115 - 127
An AB Initio Calculation of the Pd-V FCC Superstructure Phase Diagram with Fourth Nearest Neighbor Cluster Interactions
Patrick D. Tepesch
G. Ceder
D. de Fontaine
OriginalPaper 01 November 1992 Pages: 129 - 134
A Study on First Principle Calculation of Alloy Phase Diagram by Monte Carlo Simulation
Hideaki Sawada
Atsushi Nogami
Tooru Matsumiya
OriginalPaper 01 November 1992 Pages: 135 - 141
Calculations of Alloy Phases with a Direct Monte-Carlo Method
J. S. Faulkner
Yang Wang
G. M. Stocks
OriginalPaper 01 November 1992 Pages: 143 - 151
Effect of Pressure on Order and Stability in Alloys: The Case of Al-Ge
P. E. A. Turchi
M. Sluiter
G. M. Stocks
OriginalPaper 01 November 1992 Pages: 153 - 158
A Tight-Binding-Bond Approach to Interatomic Forces in Disordered Transition Metal Alloys
A. Pasturel
OriginalPaper 01 November 1992 Pages: 159 - 164
Kinetics of Ordering in Cu₃Au: An Atomistic Approach
Zhigang Xi
Bulbul Chakraborty
OriginalPaper 01 November 1992 Pages: 165 - 170
How Small a System is too Small for Studying Liquid Behavior?
Marcia. H. Grabow
OriginalPaper 01 November 1992 Pages: 171 - 176
Tight-Binding Molecular Dynamics Study of Liquid and Amorphous Carbon
C. Z. Wang
K. M. Ho
C. T. Chan
OriginalPaper 01 November 1992 Pages: 177 - 182
Real-Space Descriptions of Structural Energies in Metals
A. E. Carlsson
J. Zou
OriginalPaper 01 November 1992 Pages: 183 - 192
Self Diffusion Parameters from Non-empirical Pair Potentials
S. Dorfman
D. Fuks
S. Rashkeev
OriginalPaper 01 November 1992 Pages: 193 - 198
Bond Rotations at the Si(100) Surface: Anharmonicity, Chaotic Dynamics, and Signature of Tilted-Dimer Reconstruction
J. Gryko
R. E. Allen
OriginalPaper 01 November 1992 Pages: 199 - 203
Dynamics of a Metal Overlayer on Metallic Substrates–High Temperature Effects
Talat S. Rahman
John E. Black
Zeng Ju Tian
OriginalPaper 01 November 1992 Pages: 205 - 210
Molecular Mechanics and Dynamics Studies of Chemisorbed Monolayers of Alkanethiolates
Yitzhak Shnidman
James E. Eilers
Harrell Sellers
OriginalPaper 01 November 1992 Pages: 211 - 216
Simulation Study of Strain-Related Morphology in YBa₂Cu₃}_−x(Al,Fe)_xO₇
Zhi-Xiong Cai
Yimei Zhu
David O. Welch
OriginalPaper 01 November 1992 Pages: 217 - 222
Cooperative Pseudo Jahn-Teller Effect as Microscopic Mechanism of (OMT)-(LTT) Structural Phase Transition in La_2−xBa_xCuO₄ Superconductors
Michael D. Kaplan
OriginalPaper 01 November 1992 Pages: 223 - 226
Electronic Properties of Alumina/Titania Mixed Oxides and Interfacial Surface Models: A Theoretical Analysis
S.A. Jansen
S.A. Grabania
G. Whitwell
OriginalPaper 01 November 1992 Pages: 227 - 232
Ionic Overlayers on Corrugated Surfaces I: Structure
Tahir Çağin
Surajit Sen
S.D. Mahanti
OriginalPaper 01 November 1992 Pages: 233 - 237
Application of Density Functional Theory to Al Distribution in Mordenite
G. Fitzgerald
C.G. Coe
J.E. Macdougall
OriginalPaper 01 November 1992 Pages: 239 - 245
Reactions and Segregation on α-Cristobalite (011) Surfaces by the Electronegativity Equalization Method
W. M. Mullins
OriginalPaper 01 November 1992 Pages: 247 - 251
Exact Diagonalization Study of Real Materials
Changfeng Chen
OriginalPaper 01 November 1992 Pages: 253 - 258
Ground State Analysis on the FCC Lattice with Four Pair Interactions
Gerardo D. Garbulsky
Patrick D. Tepesch
Gerbrand Ceder
OriginalPaper 01 November 1992 Pages: 259 - 265
Parallel Algorithms for Molecular-Dynamics Simulations of Coulombic Systems
Wei Li
Rajiv K. Kalia
Priya Vashishta
OriginalPaper 01 November 1992 Pages: 267 - 272
Statistical Modelling in Materials Research
G. Pouskouleli
A. Ahmad
S.E. Prasad
OriginalPaper 01 November 1992 Pages: 273 - 278
An Exact Approach to the Diluted Hubbard Model
Chumin Wang
O. Navarro
R. Oviedo-Roa
OriginalPaper 01 November 1992 Pages: 279 - 284
Ergodicity and Convergence of Fluctuations in Parrinello-Rahman Molecular Dynamics
M. Li
W. L. Johnson
W. A. Goddard III
OriginalPaper 01 November 1992 Pages: 285 - 290
Pseudopotential Portability in the QMC Framework
M. Menchi
A. Bosin
G. B. Bachelet
OriginalPaper 01 November 1992 Pages: 291 - 296
Ionic Overlayers on Corrugated Surfaces II: Melting
Hyangsuk Seong
S.D. Mahanti
Tahir Çaġin
OriginalPaper 01 November 1992 Pages: 297 - 301
Ionic Overlayers on Corrugated Surfaces III: Dynamics in the Fluid Phase
Hyangsuk Seong
S. D. Mahanti
OriginalPaper 01 November 1992 Pages: 303 - 307
Dimerization on GaN(001) Surfaces
Min-Hsiung Tsai
John D. Dow
OriginalPaper 01 November 1992 Pages: 309 - 314
Elastic Modulus of the (GaAs)_m(AlAs)_n Superlattices
Vadim Yu. Mirovitskii
OriginalPaper 01 November 1992 Pages: 315 - 320
Mechanical Response of High Performance Polymers: ABPBO, ABPBI and ABPBT
Tahïr Çağin
OriginalPaper 01 November 1992 Pages: 321 - 324

Volume 291, Issue 1

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