Self-diffusion of Fe and Pt in L10-Ordered FePt: Molecular Dynamics simulation

S.I. Konorev,R. Kozubski,M. Albrecht,I.A. Vladymyrskyi

Computational Materials Science（2021）

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摘要

•MD simulation of self-diffusion in FePt is implemented with vacancy thermodynamics.•Anisotropy of the process due to tetragonal distortion is reproduced.•Energetic parameters related to the vacancy-mediated atomic migration are evaluated.

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关键词

Molecular dynamics,Lattice diffusion,Diffusion coefficient,FePt,L10 phase

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