Statistical distribution of thermal vacancies close to the melting point

Abstract

A detailed description of the statistical distribution of thermal vacancies in anhomogeneous crystal near its melting point is presented, using the embedded atom model for copper as an example.As the tem- perature increase,the average number of thermal vacancies generated by atoms migrating to neigh- boring sites increases according to Arrhenius’ law.We present for the first time a model for the statistical distribution of thermal vacancies, which according to our atomistic computer simulations follow a Gamma distribution.All the simulations arecarried out by classical molecular dynamics and there- cognition of vacancies is achieved via a recently developedal gorithm.Our results could be useful in the further development of a theory explaining th emechanism of homogeneous melting,which seems to be mediated by the accumulation of thermal vacancies near th emelting point.