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Molecular Dynamics Study of the Point Defect Migration in the Ordered CuPt Alloy during Deformation

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Abstract—The migration energies of a vacancy and an interstitial atom in the ordered CuPt alloy are calculated using molecular dynamics simulation. A high interstitial atom migration anisotropy is detected: as a rule, an interstitial atom migrates along the (111) planes containing copper atoms. A similar anisotropy is also observed for the vacancy migration during elastic tensions along these planes.

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Correspondence to G. M. Poletaev.

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Translated by K. Shakhlevich

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Poletaev, G.M., Starostenkov, M.D., Zorya, I.V. et al. Molecular Dynamics Study of the Point Defect Migration in the Ordered CuPt Alloy during Deformation. Russ. Metall. 2019, 927–931 (2019) doi:10.1134/S0036029519100227

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  • Keywords: molecular dynamics
  • ordered alloy
  • point defect
  • vacancy
  • interstitial atom
  • diffusion
  • migration energy