Atomistic Simulation of Materials: Beyond Pair Potentials

This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.

Table of Contents:
Total Energy and Force Calculations with the LMTO Method.- Concentration Dependent Effective Cluster Interactions in Substitutional Alloys.- Simulation of Isovalent Impurities in Magnesium Oxide Using Hartree-Fock Clusters.- Defect Abundances and Diffusion Mechanics in Diamond, SiC, Si and Ge.- A Computational Metallurgical Approach to the Electronic Properties and Structural Stability of Intermetallic Compounds.- Theory of Defects in Solids and their Interactions.- The Atomistic Structure of Silicon Clusters and Crystals: From the Finite to the Infinite.- Applications of Simulated Annealing in Electronic Structure Studies of Metallic Clusters.- Ab-Initio Molecular Dynamics Simulation of Alkali-Metal Microclusters.- A Simplified First Principles Tight-binding Method for Molecular Dynamics Simulations and Other Applications.- Angular Forces in Transition Metals and Diamond Structure Semiconductors.- Pseudopotential Studies of Structural Properties for Transition Metals.- Calculation of Ground- and Excited-State Properties of Solids, Surfaces and Interfaces: Beyond Density Functional Formalism.- Molecular Dynamics Simulation of the Physics of Thin Film Growth on Si: Effects of the Properties of Interatomic Potential Models.- Self-Consistent Cluster-Lattice Simulation of Impurities in Ionic Crystals.- The Effective Medium Approach to the Energetics of Metallic Compounds.- Ab-Initio Study of Amorphous and Liquid Carbon.- Modelling of Inorganic Crystals and Glasses Using Many-Body Potentials.- Embedded Atom Method: Many-Atom Description of Metallic Cohesion.- Application of Many-Body Potentials Noble Metal Alloys.- Many-Body Potentials for Hexagonal Close-Packed Metals.- Derivation of Embedding Functions to Reproduce Elastic and Vibrational Qualities of FCC and BCC Metals.-An Embedded Atom Potential for BCC Iron.- Effects of Boron and Sulfur on Ni3Al Grain Boundaries.- Embedded Atom Method Model for Close-Packed Metals.- Boundary Conditions for Quantum Clusters Embedded in Classical Ionic Crystals.- Physical Properties of Grain-Boundary Materials: Comparison of EAM and Central-Force Potentials.- Temperature Dependence of Interatomic Forces.- New, Simple Approach to Defect Energies in Solids via Equivalent Crystals.- Grain-Boundary and Free-Surface Induced Thermodynamic Melting: A Molecular Dynamics Study in Silicon.- Interatomic Potentials and the Bonding Energetics of Polytetrahedral Packing in Transition Metals.- Transferability of Tight-Binding Matrix Elements.- The Tight-Binding Bond Model.- Interatomic Forces and Bond Energies in the Tight-Binding Approximation.- A New Interatomic Potential for Non-Metals.- Transferable Tight-Binding Models Direct from Density Functional Theory.- Stability of the (110) Face in Noble Metals Analyzed within a Tight-Binding Scheme.- Application of the Tight-Binding Bond Model.- Interatomic Forces from the Recursion Method with Gaussian Pseudopotentials.- Application of Tight-Binding Recursion Methods to Lattice Defects in Metals and Alloys.- Atomic Simulation of Superdislocation Dissociation in Ni3Al.- A New Method for Coupled Elastic-Atomistic Modelling.- Self-Diffusion and Impurity Diffusion of FCC Metals Using the Embedded Atom Method.- Simulations of Atomic and Molecular Processes at Solid Surfaces.- Molecular Dynamics Simulations of Materials: Beyond Pair Interactions.- On some Spectacular Surface Segregation Behaviors in CuNi and PtNi Alloys Analyzed within the Tight-Binding Model.