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Interatomic potentials and the simulation of lattice defects in metals.

By Wilhelmus Florimundus Werenfridus Maria van Heugten


The computer simulation technique is applied to investigate the properties of point defects and line defects in metals. For that purpose crystallites are constructed in which these defects are stimulated. In the case of line defects (dislocations) the initial positions of the atoms, surrounding the dislocations, are determind using the elastic theory of anisotropic media (chapter 2). Hereafter the atoms in such crystallites are allowed to relax to their minimum potential energy positions under the influence of the interatomic forces. These forces are derived from interatomic interaction potentials. These potentials are together with the boundary conditions of the simulated crystallite the main inpunt data in these computer simulation models. ... Zie: Summary

Year: 1979
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