Interatomic Potentials and Simulation of Lattice Defects

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 α-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 — 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