First-principles calculations and thermodynamic modeling of the Al–Pt binary system
Calphad, ISSN: 0364-5916, Vol: 35, Issue: 1, Page: 20-29
2011
- 45Citations
- 35Captures
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Article Description
Thermodynamic description of the Al–Pt 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 Al 21 Pt 5, Al 21 Pt 8, Al 2 Pt, Al 3 Pt 2, AlPt, Al 3 Pt 5 and AlPt 2 intermetallic phases. The enthalpy of formation for the stoichiometric compounds and end-members of ordered L1 2 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 L1 2 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.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0364591610000829; http://dx.doi.org/10.1016/j.calphad.2010.10.008; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=79251604236&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0364591610000829; https://dx.doi.org/10.1016/j.calphad.2010.10.008
Elsevier BV
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