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

Marco Fronzi, Hajime Kimizuka, Shigenobu Ogata

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)76-82
Number of pages7
JournalComputational Materials Science
Volume98
DOIs
Publication statusPublished - 2015 Feb 15
Externally publishedYes

Keywords

  • Mg ternary alloys
  • Solute diffusion

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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