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Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys

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dc.contributor.author Phasha, MJ
dc.contributor.author Ngoepe, PE
dc.contributor.author Chauke, HR
dc.contributor.author Pettifor, DR
dc.contributor.author Nguyen-Mann, D
dc.date.accessioned 2010-10-22T07:11:59Z
dc.date.available 2010-10-22T07:11:59Z
dc.date.issued 2010-06
dc.identifier.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 en
dc.identifier.issn 0966-9795
dc.identifier.uri http://hdl.handle.net/10204/4483
dc.description Copyright: 2010 Elsevier. This is the author's pre print version. The definitive version is published in Intermetallics, Vol. 18, pp 2083-2089 en
dc.description.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 en
dc.language.iso en en
dc.publisher Elsevier en
dc.relation.ispartofseries Journal Article en
dc.subject Ab initio calculations en
dc.subject Elastic properties en
dc.subject Brittleness en
dc.subject Ductility en
dc.subject Phase stability en
dc.title Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys en
dc.type Article en
dc.identifier.apacitation Phasha, M., Ngoepe, P., Chauke, H., Pettifor, D., & Nguyen-Mann, D. (2010). Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys. http://hdl.handle.net/10204/4483 en_ZA
dc.identifier.chicagocitation Phasha, MJ, PE Ngoepe, HR Chauke, DR Pettifor, and D Nguyen-Mann "Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys." (2010) http://hdl.handle.net/10204/4483 en_ZA
dc.identifier.vancouvercitation Phasha M, Ngoepe P, Chauke H, Pettifor D, Nguyen-Mann D. Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys. 2010; http://hdl.handle.net/10204/4483. en_ZA
dc.identifier.ris TY - Article AU - Phasha, MJ AU - Ngoepe, PE AU - Chauke, HR AU - Pettifor, DR AU - Nguyen-Mann, D AB - 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 DA - 2010-06 DB - ResearchSpace DP - CSIR KW - Ab initio calculations KW - Elastic properties KW - Brittleness KW - Ductility KW - Phase stability LK - https://researchspace.csir.co.za PY - 2010 SM - 0966-9795 T1 - Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys TI - Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys UR - http://hdl.handle.net/10204/4483 ER - en_ZA


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