<p>This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Intro
Interatomic Potentials and Simulation of Lattice Defects
β Scribed by G. H. Vineyard (auth.), Pierre C. Gehlen, Joe R. Beeler Jr., Robert I. Jaffee (eds.)
- Publisher
- Springer US
- Year
- 1972
- Tongue
- English
- Leaves
- 777
- Edition
- 1
- Category
- Library
No coin nor oath required. For personal study only.
β¦ Synopsis
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.
β¦ Table of Contents
Front Matter....Pages i-xx
Front Matter....Pages 1-1
Computer Experiments with Lattice Models....Pages 3-25
Potential Functions and the Simulation of Defects in Lattice Dynamical Defect Problems....Pages 27-68
The Theory of Interatomic Potentials in Solids....Pages 69-90
Ion-Ion Interactions in Metals: Their Nature and Physical Manifestations....Pages 91-110
Kanzaki Forces and Electron Theory of Displaced Charge in Relaxed Defect Lattices....Pages 111-138
Front Matter....Pages 139-139
Screening Functions in Simple Metals....Pages 141-154
The Direct Construction of the Lattice Green Function....Pages 155-176
Computer Simulation of Quantum Phenomena....Pages 177-188
On the Validity of Two-Body Potentials in Metals....Pages 189-215
Experimental Techniques Used to Obtain Potentials....Pages 217-232
Molecular Dynamics Studies of Liquids....Pages 233-248
Interatomic Potentials; Aspects Which are Visible in Experimental Radial Pair Distributions....Pages 249-264
Derivation of Long-Range Interaction Energies from Diffuse Scattering in Diffraction Patterns....Pages 265-280
The Study of Interatomic Potentials by Planar Channeling Experiments....Pages 281-297
Front Matter....Pages 299-299
Defect Calculations for FCC and BCC Metals....Pages 301-319
Pseudopotential Calculation of Point Defect Properties in Simple Metals....Pages 321-338
Impurity Atom Effects in Metallic Crystals....Pages 339-374
Rare Gases in Metals....Pages 375-390
On Pseudopotential Calculations of Point Defects in Metals....Pages 391-401
Computer Simulation of the Short-Term Annealing of Displacement Cascades....Pages 403-422
Front Matter....Pages 299-299
Computer Simulation of Atomic Displacement Cascades in Solids....Pages 423-436
Temperature Dependence of the Vacancy Formation Energy in Krypton by Molecular Dynamics....Pages 439-449
Front Matter....Pages 461-461
Influence of Dislocations on Electron Microscope Crystal Lattice Images....Pages 463-473
On the Motion of the a /2 <111> Screw Dislocation in Ξ±-Iron....Pages 475-491
On the Factors Controlling the Structure of Dislocation Cores in B.C.C. Crystals....Pages 493-508
Extended Defects in Copper and Their Interactions with Point Defects....Pages 509-524
Partial Dislocation Interactions in a Face-Centred Cubic Model Sodium Lattice....Pages 525-536
The Motion of Screw Dislocations in a Model B.C.C. Sodium Lattice....Pages 537-552
Atomistic Calculation of Peierls-Nabarro Stress in a Planar Square Lattice....Pages 553-560
Front Matter....Pages 571-571
Experimental Studies of Atomic Behavior at Crystal Surfaces....Pages 573-619
Simulating Surfaces by the Summation of Pairwise Interatomic Potentials....Pages 621-632
Interaction Energy and Configuration of Ledges on (001) Copper Surfaces....Pages 633-651
Computer Calculations of Dynamical Surface Properties of Crystals....Pages 653-671
A Computer Simulation Study of Grain Boundaries in FCC Gamma β Iron and Their Interactions with Point Defects....Pages 673-694
Computer Simulation of the Structure of High Angle Grain Boundaries....Pages 695-712
A Study of Crack Propagation in Alpha-Iron....Pages 713-724
Front Matter....Pages 733-733
Agenda Discussion: Computer Techniques....Pages 735-751
Front Matter....Pages 753-753
Concluding agenda discussion: Critical Issues....Pages 755-765
Back Matter....Pages 767-782
β¦ Subjects
Solid State Physics;Spectroscopy and Microscopy
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