First-principles calculations and thermodynamic modeling of the AlPt binary system

D. E. Kim, V. R. Manga, S. N. Prins, Zi-kui Liu

27 Scopus citations


Thermodynamic description of the AlPt binary system is modeled by combining first-principles calculations with the CALPHAD method. The four-sublattice and two-sublattice compound energy formalisms are used to model the ordered L1 2 and B2 phases, respectively. The modeling includes the solution phases and the stoichiometric Al21Pt5, Al 21Pt8, Al2Pt, Al3Pt2, AlPt, Al3Pt5 and AlPt2 intermetallic phases. The enthalpy of formation for the stoichiometric compounds and end-members of ordered L12 and B2 phases are calculated from first-principles study. In addition the enthalpies of mixing for the disordered fcc and bcc phases and the ordered L12 and B2 phases are calculated from first-principles study of special quasirandom structures. The obtained phase equilibria and thermodynamic properties are in good agreement with the experimental data in the literature as well as the first-principles calculations from the present work.

Original languageEnglish (US)
Pages (from-to)20-29
Number of pages10
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Issue number1
Publication statusPublished - Mar 3 2011


All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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