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Link between structural and mechanical stablility of fcc- and bcc-based ordered Mg-Li alloys

Abstract:

The first principles pseudopotential calculations based on the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA) within density functional theory (DFT) have been utilized to investigate the structural and elastic properties of cubic-based Mg-Li alloys. The heats of formation and elastic moduli were used in predicting structural stability profile, and their results are consistent with each other. In terms of phase stability, an interesting correlation between the ca...

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Publication status:
Published
Peer review status:
Peer reviewed

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Institution:
"University of Limpopo, Sovenga, South Africa", "Materials Science and Manufacturing CSIR, Meiring Naude, Brummeria, Pretoria, South Africa"
Department:
Materials Modelling Center,School of Physical and Minerals Sciences
Role:
Author
More by this author
Institution:
"University of Limpopo, Sovenga, South Africa", "Materials Science and Manufacturing CSIR, Meiring Naude, Brummeria, Pretoria, South Africa"
Department:
Materials Modelling Center,School of Physical and Minerals Sciences
Role:
Author
More by this author
Institution:
University of Limpopo, Sovenga, South Africa
Department:
Materials Modelling Center,School of Physical and Minerals Sciences
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Research group:
Materials Modelling Laboratory
Role:
Author
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Institution:
UKAEA, Culham Science Centre, Oxfordshire, UK
Role:
Author
Royal Society More from this funder
National Research Foundation More from this funder
Council for the Scientific and Industrial Research Materials Science and Manufacturing More from this funder
Publisher:
Elsevier Publisher's website
Journal:
Intermetallics Journal website
Volume:
18
Issue:
11
Pages:
2083-2089
Publication date:
2010-11-01
DOI:
ISSN:
0966-9795
Language:
English
Keywords:
Subjects:
UUID:
uuid:db604c80-0bb4-4312-84c0-12eff2f269a9
Local pid:
ora:4368
Deposit date:
2010-11-04

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