An ab initio study of the crystal structure of the Tau-phase in Al-Mg-Zn alloys

ORAL

Abstract

Existing crystal structures for the intermetallic Tau-phase in Al-Mg-Zn alloy are studied by density functional theory calculations using projector augmented wave pseudopotentials. Favorable crystal structures are identified through volume optimization and formation energy calculations. Properties such as elastic constants and bulk modulus of the crystal structure are determined.

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Authors

  • Laalitha Liyanage

    Center for Advanced Vehicular Systems, Mississippi State University

  • Jeff Houze

    Center for Advanced Vehicular Systems, Mississippi State University, Mississippi State University

  • Sungho Kim

    Center for Advanced Vehicular Systems, Mississippi State University, Mississippi State University

  • Mark Horstemeyer

    Mississippi State University, Center for Advanced Vehicular Systems, Mississippi State University

  • Seong-Gon Kim

    Mississippi State University, Center for Advanced Vehicular Systems, Mississippi State University