TY - JOUR
T1 - Atomistic investigation of vacancy assisted diffusion mechanism in Mg ternary (Mg-RE-M) alloys
AU - Fronzi, Marco
AU - Kimizuka, Hajime
AU - Ogata, Shigenobu
N1 - Funding Information:
This study was supported by Grants-in-Aid for Scientific Research on Innovative Area, No. 23109004; Young Scientists (A), No. 24686072; Scientific Research (A), No. 23246025; and Challenging Exploratory Research, No. 25630013. H.K. and S.O. also appreciate the support from the Elements Strategy Initiative for Structural Materials, No. 22656030.
Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.
PY - 2015/2/15
Y1 - 2015/2/15
N2 - 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.
AB - 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.
KW - Mg ternary alloys
KW - Solute diffusion
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U2 - 10.1016/j.commatsci.2014.10.053
DO - 10.1016/j.commatsci.2014.10.053
M3 - Article
AN - SCOPUS:84911869667
SN - 0927-0256
VL - 98
SP - 76
EP - 82
JO - Computational Materials Science
JF - Computational Materials Science
ER -