Atomistic Simulation of Materials: Beyond Pair Potentials

Front Matter....Pages i-ix
Total Energy and Force Calculations with the LMTO Method....Pages 1-13
Concentration Dependent Effective Cluster Interactions in Substitutional Alloys....Pages 15-28
Simulation of Isovalent Impurities in Magnesium Oxide Using Hartree-Fock Clusters....Pages 29-31
Defect Abundances and Diffusion Mechanisms in Diamond, SiC, Si and Ge....Pages 33-39
A Computational Metallurgical Approach to the Electronic Properties and Structural Stability of Intermetallic Compounds....Pages 41-54
Theory of Defects in Solids and Their Interactions....Pages 55-65
The Atomistic Structure of Silicon Clusters and Crystals: From the Finite to the Infinite....Pages 67-77
Applications of Simulated Annealing in Electronic Structure Studies of Metallic Clusters....Pages 79-85
Ab-Initio Molecular Dynamics Simulation of Alkali-Metal Microclusters....Pages 87-93
A Simplified First-Principles Tight-Binding Method for Molecular Dynamics Simulations and Other Applications....Pages 95-102
Angular Forces in Transition Metals and Diamond Structure Semiconductors....Pages 103-113
Pseudopotential Studies of Structural Properties for Transition Metals....Pages 115-123
Theory of Ground- and Excited-State Properties of Solids, Surfaces, and Interfaces: Beyond Density Functional Formalism....Pages 125-138
Molecular Dynamics Simulation of the Physics of Thin Film Growth on Silicon: Effects of the Properties of Interatomic Potential Models....Pages 139-145
Self-Consistent Cluster-Lattice Simulation of Impurities in Ionic Crystals....Pages 147-151
The Effective Medium Approach to the Energetics of Metallic Compounds....Pages 153-157
Ab-Initio Study of Amorphous and Liquid Carbon....Pages 159-165
Modelling of Inorganic Crystals and Glasses Using Many Body Potentials....Pages 167-180
Embedded Atom Method: Many-Atom Description of Metallic Cohesion....Pages 181-191
Application of Many-Body Potentials to Noble Metal Alloys....Pages 193-202
Many-Body Potentials for Hexagonal Close-Packed Metals....Pages 203-209
Derivation of Many Body Potentials to Reproduce Elastic and Vibrational Qualities of FCC and BCC Metals....Pages 211-218
Embedded Atom Potential for BCC Iron....Pages 219-222
Effects of B and S on Ni 3 Al Grain Boundaries....Pages 223-231
Embedded Atom Method Model for Close-Packed Metals....Pages 233-238
Boundary Conditions for Quantum Clusters Embedded in Classical Ionic Crystals....Pages 239-244
Physical Properties of Grain-Boundary Materials: Comparison of EAM and Central-Force Potentials....Pages 245-263
Temperature Dependence of Interatomic Forces....Pages 265-278
New, Simple Approach to Defect Energies in Solids via Equivalent Crystals....Pages 279-294
Grain-Boundary and Free-Surface Induced Thermodynamic Melting: A Molecular Dynamics Study in Silicon....Pages 295-301
Interatomic Potentials and the Bonding Energetics of Polytetrahedral Packing in Transition Metal Alloys....Pages 303-308
Transferability of Tight-Binding Matrix Elements....Pages 309-315
The Tight Binding Bond Model....Pages 317-326
Interatomic Forces and Bond Energies in the Tight Binding Approximation....Pages 327-345
A New Interatomic Potential for Non-Metals....Pages 347-352
Transferable Tight-Binding Models from Density Functional Theory....Pages 353-359
Stability of the (110) Face in Noble Metals Analyzed within a Tight-Binding Scheme....Pages 361-367
Application of the Tight-Binding Bond Model....Pages 369-380
Interatomic Forces from the Recursion Method with Gaussian Pseudopotentials....Pages 381-387
Application of Tight-Binding Recursion Method to Lattice Defects in Metals and Alloys....Pages 389-400
Atomistic Simulation of Superdislocation Dissociation in Ni 3 A1....Pages 401-410
A New Method for Coupled Elastic-Atomistic Modelling....Pages 411-418
Self-Diffusion and Impurity Diffusion of FCC Metals Using the Embedded Atom Method....Pages 419-424
Simulation of Atomic and Molecular Processes at Solid Surfaces....Pages 425-442
Molecular Dynamics Simulations of Materials: Beyond Pair Interactions....Pages 443-459
On some Spectacular Surface Segregation Behaviors in CuNi and PtNi Alloys Analyzed within the Tight-Binding Ising Model....Pages 461-466
Back Matter....Pages 467-469