Show simple item record

Al–Pt First-principles calculations and thermodynamic modeling

dc.contributorDepartment of Materials Science and Engineering, The Pennsylvania State University, University Park, PA USAen_US
dc.contributor.authorKim, D.E.
dc.contributor.authorLiu, Z.-K.
dc.contributor.authorManga, V.R.
dc.contributor.authorPrins, S.N.
dc.contributor.otherliu@matse.psu.eduen_US
dc.date.accessioned2013-03-29T17:07:30Z
dc.date.accessioned2015-08-05T17:49:32Z
dc.date.available2013-03-29T17:07:30Z
dc.date.available2015-08-05T17:49:32Z
dc.date.issued2013-03-29
dc.identifier.citationCalphad Volume 35, Issue 1, March 2011, Pages 20–29en_US
dc.identifier.urihttp://hdl.handle.net/11115/81
dc.description.abstractThermodynamic 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 L12 and B2 phases, respectively. The modeling includes the solution phases and the stoichiometric Al21Pt5, Al21Pt8, 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.en_US
dc.description.sponsorshipOffice of Naval Research (ONR) N0014-07-1-0638 ; NSF DMR-9983532, DMR-0122638 DMR-0205232 ; US Department of Energy Office of Science. DE-AC02-05CH11231 ; South African Platinum Development Initiative ; South African Department of Science and Technologyen_US
dc.relation.urihttp://dx.doi.org/10.1016/j.calphad.2010.10.008en_US
dc.rightsAttribution-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-sa/3.0/us/*
dc.subjectAl–Pten_US
dc.subjectFile Repository Categories::Phases::Disordered::BCC_A2
dc.subjectFile Repository Categories::Phases::Disordered::FCC_A1
dc.subjectFile Repository Categories::Phases::Intermetallics
dc.subjectFile Repository Categories::Phases::Liquid
dc.subjectFile Repository Categories::Property Classes::Thermodynamics
dc.titleAl–Pt First-principles calculations and thermodynamic modelingen_US
dc.typeFunctional Descriptionen_US


Files in this item
Name:
Al_Pt_thermodymanics_description
Size:
8.476Kb
Format:
Unknown
View/Open

This item appears in the following Collection(s)

Show simple item record

Attribution-ShareAlike 3.0 United States
Except where otherwise noted, this item's license is described as Attribution-ShareAlike 3.0 United States