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

ORAL

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 used to successfully investigate the electronic and elastic properties of cubic-based Mg-Li alloys. The heats of formation, Jones-type analysis and mechanical elasticity were utilized in predicting structural stability profile, and their results consistent with each other. An interesting correlation between shear modulus (C$\prime )$ and the predicted energy differences of corresponding bcc and fcc ordered compounds relative to hcp Mg and Li lattices is observed.

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Authors

  • Maje Phasha

    • Materials Science and Manufacturing, CSIR, Pretoria,SA

  • Phuti Ngoepe

    • Materials Modeling Centre, University of Limpopo, SOVENGA, SA
    • Materials Modeling Centre, University of Limpopo, SOVENGA,SA

  • Hasani Chauke

    • Materials Modeling Centre, University of Limpopo, SOVENGA, SA

  • Duc Nguyen-Manh

    • UKAEA, Culham Science Centre, Oxfordshire, UK

  • David Pettifor

    • Materials Modeling Laboratory, Department of Materials, University of Oxford, Oxford, UK