Average-atom interatomic potential for random alloys

C Varvenne and A Luque and WG Nohring and WA Curtin, PHYSICAL REVIEW B, 93, 104201 (2016).

DOI: 10.1103/PhysRevB.93.104201

An average-atom (A-atom) embedded-atom-method potential for random multicomponent alloys at any composition is derived analytically and validated by comparing A-atom and true random alloys bulk and defect properties, in model Fe-Ni-Cr systems. The A-atom can be mixed with the individual alloying-element potentials, thus enabling computation of defect/defect interactions. Its use provides quantitative insight into the physical role of the fluctuations, and has many applications, such as in atomistic/continuum modeling of random alloys and the development of new potentials with controlled properties.

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