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Please use this identifier to cite or link to this item: http://hdl.handle.net/10204/4483

Title: Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys
Authors: Phasha, MJ
Ngoepe, PE
Chauke, HR
Pettifor, DR
Nguyen-Mann, D
Keywords: Ab initio calculations
Elastic properties
Brittleness
Ductility
Phase stability
Issue Date: Jun-2010
Publisher: Elsevier
Citation: Phasha, MJ, Ngoepe, PE, Chauke, HR et al. 2010. Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys. Intermetallics, Vol. 18, pp 2083-2089
Series/Report no.: Journal Article
Abstract: The first principles pseudopotential calculations based on the PerdeweBurkeeErnzerhof (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 MgeLi 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 calculated tetragonal shear modulus (C0) and formation energy of corresponding bcc and fcc ordered compounds relative to hcp Mg and Li lattices is drawn. The predicted stability trend due to structural energy difference was further confirmed by electronic structure calculations based on Jones-type analysis
Description: Copyright: 2010 Elsevier. This is the author's pre print version. The definitive version is published in Intermetallics, Vol. 18, pp 2083-2089
URI: http://hdl.handle.net/10204/4483
ISSN: 0966-9795
Appears in Collections:Metal and metal processes
Manufacturing science and technology
General science, engineering & technology

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