Current studentsExisting staffContact us
 

The energetics and topology of grain boundaries in magnesium: an ab initio study

Simple item page
dc.contributor.authorMahjoub, R.
dc.contributor.authorStanford, N.
dc.date.issued2022
dc.description.abstractFirst principles calculations were carried out on six different grain boundaries with complex, non-symmetrical, crystallography’s. Solute species (Gd and Zn) were placed in multiple locations to investigate their effect on the boundary energetics. The grain boundaries were found to have an intrinsic grain boundary energy, and this energy was not markedly affected by the solute concentration at the boundary. However, the work of separation (WSEP) was very sensitive to grain boundary chemistry. Boundaries of higher disorder were found to be more sensitive to boundary chemistry and showed higher values of WSEP and in the case of Gd, were more sensitive to solute concentration at the boundary. No correlation between the boundary behaviour and crystallography could be found, apart from the over-riding conclusion that all six boundaries showed markedly different behaviours, and the effect of solute on each were unique.
dc.identifier.citationAlloys, 2022; 1(1):15-16
dc.identifier.doi10.3390/alloys1010003
dc.identifier.issn2674-063X
dc.identifier.issn2674-063X
dc.identifier.orcidStanford, N. [0000-0002-2578-9795] [0000-0002-3298-4249]
dc.identifier.urihttps://hdl.handle.net/11541.2/30222
dc.language.isoen
dc.publisherMDPI AG
dc.relation.fundingNational Computational Merit Allocation Scheme (NCRIS) 12247
dc.relation.fundingNational Computational Merit Allocation Scheme (NCRIS) mk63
dc.rightsCopyright 2022 by the authors. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license. (https://creativecommons.org/licenses/by/4.0/)
dc.source.urihttps://doi.org/10.3390/alloys1010003
dc.subjectmagnesium
dc.subjectdensity functional theory
dc.subjectgrain boundary
dc.subjecttexture
dc.subjectgadolinium
dc.subjectzinc
dc.titleThe energetics and topology of grain boundaries in magnesium: an ab initio study
dc.typeJournal article
pubs.publication-statusPublished
ror.fileinfo12249800050001831 13249800040001831 The Energetics and Topology of Grain Boundaries in Magnesium An Ab Initio Study
ror.mmsid9916615347101831

Files

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
The Energetics and Topology of Grain Boundaries in Magnesium An Ab Initio Study.pdf
Size:
6.03 MB
Format:
Adobe Portable Document Format
Description:
Published version
Download

Collections