Using molecular dynamics simulations, the energies of formation and migration of vacancies and interstitial atoms in the ordered CuPt and CuPt3 alloys are estimated. The energy-favorable configurations of the interstitial atoms are determined. In CuPt, high diffusion anisotropy is revealed during migration of an interstitial atom: in the ordered CuPt alloys it generally migrates along (111) planes containing Cu atoms.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 38–43, January, 2015.
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Poletaev, G.M., Potekaev, A.I., Starostenkov, M.D. et al. The Energy of Generation and Migration of Point Defects in the Ordered CuPt and CuPt3 Alloys. Russ Phys J 58, 42–47 (2015). https://doi.org/10.1007/s11182-015-0460-6
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DOI: https://doi.org/10.1007/s11182-015-0460-6