Calculation of defect migration rates by molecular dynamics simulation

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Abstract
The migration of point defects is usually treated using Vineyard's theory, but recent work has shown that this is inadequate for some important materials. The authors discuss techniques based on molecular dynamics simulation which do not rely on the approximations of this theory. They have made calculations for a rigid-ion model of cobalt oxide that demonstrate the practical effectiveness of the molecular dynamics techniques. Their results indicate that for this particular model the Vineyard theory is qualitatively reliable.