First-principles phase stability calculations of L12, DO 22 and DO23 structures in Al-TM(=Ti,Zr,Hf)-Zn systems

G. Ghosh*, A. Van De Walle, M. Asta

*Corresponding author for this work

Research output: Contribution to conferencePaper

5 Scopus citations

Abstract

The phase stability of Al3TM (TM=Ti, Zr, Hf), Zn3TM, and psuedobinary Al3TM-Zn3TM intermetallics in three fcc-based ordered structures, L12, DO22 and DO 23, is investigated from first-principles employing electronic density-functional theory within the generalized gradient approximation. Along the pseudo-binary sections, the zero-temperature thermodynamic stability is calculated by both supercell and sublattice-cluster-expansion methods. In all systems we find that the addition of Zn to Al3TM tends to stabilize the cubic L12 structure while destabilizing the tetragonal DO 22 and DO23 structures. Furthermore, calculated zero-temperature elastic constants show that the binary end members are mechanically stable in each of the three ordered structures.

Original languageEnglish (US)
Pages651-656
Number of pages6
StatePublished - Dec 1 2005
EventInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005 - Phoenix, AZ, United States
Duration: May 29 2005Jun 3 2005

Other

OtherInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005
CountryUnited States
CityPhoenix, AZ
Period5/29/056/3/05

Keywords

  • Ab initio
  • Aluminum alloys
  • Elastic properties
  • Intermetallics
  • Phase stability

ASJC Scopus subject areas

  • Engineering(all)

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    Ghosh, G., Van De Walle, A., & Asta, M. (2005). First-principles phase stability calculations of L12, DO 22 and DO23 structures in Al-TM(=Ti,Zr,Hf)-Zn systems. 651-656. Paper presented at International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005, Phoenix, AZ, United States.