Atomistic investigation of vacancy assisted diffusion mechanism in Mg ternary (Mg-RE-M) alloys

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Journal Article
Computational Materials Science, 2015, 98 pp. 76 - 82
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© 2014 Elsevier B.V. All rights reserved. To investigate the kinetics of the formation of solute cluster structures in some of the Mg ternary alloys, we perform a first-principles analysis of some fundamental quantities in doped Mg lattices. We calculate interaction energies between vacancy and solute atoms in both Mg hexagonal close packed (HCP) and face-centered cubic (FCC) crystal structures. In particular, we consider in this work Al, Gd, Y, and Zn solute atoms. Also, to understand the diffusion mechanism, we calculate vacancy-assisted diffusion for Mg and solute atoms in HCP and FCC lattices using the nudge elastic band method.
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