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

Fronzi, M; Kimizuka, H; Ogata, S

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

Fronzi, M

Kimizuka, H Ogata, S

Permalink

Publication Type:: Journal Article
Citation:: Computational Materials Science, 2015, 98 pp. 76 - 82
Issue Date:: 2015-02-15

Closed Access

	Filename	Description	Size
	rita.pdf	Published Version	1.17 MB	Adobe PDF	View/Open

Copyright Clearance Process

Recently Added
In Progress
Closed Access

This item is closed access and not available.

Full metadata record

Field	Value	Language
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.contributor.author	Kimizuka, H	en_US
dc.contributor.author	Ogata, S	en_US
dc.date.issued	2015-02-15	en_US
dc.identifier.citation	Computational Materials Science, 2015, 98 pp. 76 - 82	en_US
dc.identifier.issn	0927-0256	en_US
dc.identifier.uri	http://hdl.handle.net/10453/119119
dc.description.abstract	© 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.	en_US
dc.relation.ispartof	Computational Materials Science	en_US
dc.relation.isbasedon	10.1016/j.commatsci.2014.10.053	en_US
dc.subject.classification	Materials	en_US
dc.title	Atomistic investigation of vacancy assisted diffusion mechanism in Mg ternary (Mg-RE-M) alloys	en_US
dc.type	Journal Article
utslib.citation.volume	98	en_US
utslib.for	0204 Condensed Matter Physics	en_US
utslib.for	0912 Materials Engineering	en_US
utslib.for	0205 Optical Physics	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	closed_access
pubs.publication-status	Published	en_US
pubs.volume	98	en_US

Abstract:

© 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.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/119119