Interatomic Potentials and Simulation of Lattice Defects

ISBN-13: 9781468419948 / Angielski / Miękka / 2012 / 782 str.

P. Gehlen

Opis

This book is the proceedings of the Sixth Battelle Colloquium on the Science of Materials. The Colloquium was devoted to a new field of materials science in which computers are used to conduct the experiments. Although the computer methods used have reached a high degree of sophistication, the underlying principles are relatively straightforward and well understood. The interatomic force laws - a vital input into these computations - however are less well understood. Interatomic Potentials and Simulation of Lattice Defects primarily discusses the validity of a variety of force laws - either from a theoretical point of view or through comparisons of experimental results and those obtained with computer simulation. The format used in previous Battelle Institute Colloquia is followed. The opening session was aimed at providing an overall view of the field of interatomic forces and defect calculations by major contributors. It was led by Dr. G. H. Vineyard, one of the pioneers in this field. The second day was devoted to research papers on theoretical and experimental aspects of interatomic forces. The remaining days were devoted to research papers on computer simulation of the four types of defects: point defects, line defects, surface defects, and volume defects.

Spis treści

One Introductory Lectures.- 1. Computer Experiments With Lattice Models.- Discussion.- 2. Potential Functions and the Simulation of Defects in Lattice Dynamical Defect Problems.- Discussion.- 3. The Theory of Interatomic Potentials in Solids….- Discussion.- 4. Ion-Ion Interactions in Metals: Their Nature and Physical Manifestations.- Discussion.- 5. Kanzaki Forces and Electron Theory of Displaced Charges in Relaxed Defect Lattices.- Discussion.- Two Interatomic Potentials.- 1. Screening Functions in Simple Metals.- Discussion.- 2. The Direct Construction of the Lattice Green Function.- Discussion.- 3. Computer Simulation of Quantum Phenomena.- Discussion.- 4. On the Validity of Two-Body Potentials in Metals.- Discussion.- 5. Experimental Techniques Used to Obtain Potentials.- Discussion.- 6. Molecular Dynamics Studies of Liquids.- Discussion.- 7. Interatomic Potentials; Aspects Which are Visible in Experimental Radial Pair Distributions.- 8. Derivation of Long-Range Interaction Energies from Diffuse Scattering in Diffraction Patterns.- Discussion.- 9. The Study of Interatomic Potentials by Planar Channeling Experiments.- Discussion.- Three Point Defects.- 1. Defect Calculations for FCC and BCC Metals.- Discussion.- 2. Pseudopotential Calculation of Point Defect Properties in Simple Metals.- Discussion.- 3. Impurity Atom Effects in Metallic Crystals.- Discussion.- 4. Rare Gases in Metals.- Discussion.- 5. On Pseudopotential Calculation of Point Defects in Metals.- Discussion.- 6. Computer Simulation of the Short-Term Annealing of Displacement Cascades.- Discussion.- 7. Computer Simulation of Atomic Displacement Cascades in Solids.- Discussion.- 8. Temperature Dependence of the Vacancy Formation Energy in Krypton by Molecular Dynamics.- Discussion.- Agenda Discussion: Point Defects.- Four Dislocations and Stacking Faults.- 1. Influence of Dislocations on Electron Microscope Crystal Lattice Images.- Discussion.- 2. On the Motion of the a/2 Screw Dislocation in Models of ?-Iron.- Discussion.- 3. On the Factors Controlling the Structure of the Dislocation Cores in BCC Crystals.- Discussion.- 4. Extended Defects in Copper and Their Interactions with Point Defects.- Discussion.- 5. Partial Dislocation Interactions in a Face-Centered Cubic Sodium Lattice.- Discussion.- 6. The Motion of Screw Dislocations in a Model B.C.C. Sodium Lattice.- Discussion.- 7. Atomistic Calculations of Peierls-Nabarro Stress in a Planar Square Lattice.- Agenda Discussion: Dislocations and Stacking Faults.- Five Surfaces and Interfaces.- 1. Experimental Studies of Atomic Behavior at Crystal Surfaces.- Discussion.- 2. Simulating Surfaces by the Summation of Pairwise Interatomic Potentials.- Discussion.- 3. Interaction Energy and Configuration of Ledges on (001) Copper Surfaces.- Discussion.- 4. Computer Calculations of Dynamical Surface Properties of Crystals.- Discussion.- 5. A Computer Simulation Study of Grain Boundaries in FCC Gamma-Iron and Their Interactions With Point Defects.- Discussion.- 6. Computer Simulation of the Structure of High Angle Grain Boundaries.- Discussion.- 7. A Study of Crack Propagation in Alpha-Iron.- Discussion.- Agenda Discussion: Surfaces and Interfaces.- Six Computer Techniques.- Agenda Discussion: Computer Techniques.- Seven Critical Issues.- Concluding Agenda Discussion: Critical Issues.