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

Marco Fronzi; Hajime Kimizuka; Shigenobu Ogata

doi:10.1016/j.commatsci.2014.10.053

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

Marco Fronzi, Hajime Kimizuka, Shigenobu Ogata

Research output: Contribution to journal › Article › peer-review

14 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 language	English
Pages (from-to)	76-82
Number of pages	7
Journal	Computational Materials Science
Volume	98
DOIs	https://doi.org/10.1016/j.commatsci.2014.10.053
Publication status	Published - 2015 Feb 15
Externally published	Yes

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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10.1016/j.commatsci.2014.10.053

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

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.",

keywords = "Mg ternary alloys, Solute diffusion",

author = "Marco Fronzi and Hajime Kimizuka and Shigenobu Ogata",

note = "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: {\textcopyright} 2014 Elsevier B.V. All rights reserved.",

year = "2015",

month = feb,

day = "15",

doi = "10.1016/j.commatsci.2014.10.053",

language = "English",

volume = "98",

pages = "76--82",

journal = "Computational Materials Science",

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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 -

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

Abstract

Keywords

ASJC Scopus subject areas

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