Phasha, MJNgoepe, PEChauke, HRPettifor, DRNguyen-Mann, D2010-10-222010-10-222010-06Phasha, 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 2083-20890966-9795http://hdl.handle.net/10204/4483Copyright: 2010 Elsevier. This is the author's pre print version. The definitive version is published in Intermetallics, Vol. 18, pp 2083-2089The 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 analysisenAb initio calculationsElastic propertiesBrittlenessDuctilityPhase stabilityArticlePhasha, 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/10204/4483Phasha, 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/10204/4483Phasha 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.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 -