Thermal vacancies in random alloys in the single-site mean-field approximation

Andrei V. Ruban

doi:10.1103/physrevb.93.134115

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arXiv · 1512.06379

Thermal vacancies in random alloys in the single-site mean-field approximation

Andrei V. Ruban

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Abstract

A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can substantially reduce the concentration of vacancies at high temperatures. The energetics of vacancies in random Cu-0.5Ni-0.5 alloy is considered as a numerical example illustrating the developed formalism. It is shown that the effective formation energy is increases with temperature, however, in this particular system it is still below the mean value of the vacancy formation energy which would correspond to the vacancy formation energy in a homogeneous model of a random alloy, such as given by the coherent potential approximation.

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Andrei V. Ruban. 2016-02-17. Thermal vacancies in random alloys in the single-site mean-field approximation. https://doi.org/10.1103/physrevb.93.134115

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