Stability and elastic properties of L12-(Al,Cu)3(Ti,Zr) phases: Ab initio calculations and experiments

G. Ghosh*, S. Vaynman, M. Asta, M. E. Fine

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

66 Scopus citations


The total energies and equilibrium cohesive properties of L12, DO22 and DO23 structures along Al3Ti-Al3Zr and Al3X-Cu3X (X = Ti, Zr) sections are calculated from first principles employing electronic density-functional theory (DFT), ultrasoft pseudopotentials and the generalized gradient approximation. Calculated heats of formation are consistent with a narrow field of stability of the L12 structure at 12.5 at.% Cu for ternary (Al,Cu)0.75Zr0.25 and (Al,Cu)0.75Ti0.25 intermetallics at low temperatures. Experimentally, samples homogenized at 1000 °C establish a more extensive stability field for the L12 phase in quaternary alloys with Cu concentrations ranging from 6.7 to 12.6 at.% Cu. Two L12 phases were observed in as-cast alloys with near equal amounts of Ti and Zr, as well as alloys homogenized at 1000 °C. Good agreement is obtained between calculated and measured values of lattice parameters and elastic moduli. These results demonstrate high accuracy of ab initio calculations for phase stability, lattice parameters and elastic constants in multicomponent trialumide intermetallics.

Original languageEnglish (US)
Pages (from-to)44-54
Number of pages11
Issue number1
StatePublished - Jan 2007
Externally publishedYes


  • A. Intermetallics, miscellaneous
  • B. Thermodynamic and thermochemical properties
  • E. Ab initio calculations

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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