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dc.contributorNational Energy Technology Laboratory, Albany, OR USAen_US
dc.contributorOak Ridge Institute for Science and Education, Oak Ridge, TN USA
dc.contributorURS, Albany, OR USA
dc.contributorCarnegie Mellon University, Pittsburgh, PA USA
dc.contributor.authorDogan, O.
dc.contributor.authorGao, M.
dc.contributor.authorHu, R.X.
dc.contributor.authorKing, P.
dc.contributor.authorWidom, M.
dc.contributor.othermichael.gao@netl.doe.goven_US
dc.date.accessioned2013-03-29T12:36:34Z
dc.date.accessioned2015-08-05T17:49:27Z
dc.date.available2013-03-29T12:36:34Z
dc.date.available2015-08-05T17:49:27Z
dc.date.issued2013-03-29
dc.identifier.citationCalphad Volume 34, Issue 3, September 2010, Pages 324–331en_US
dc.identifier.urihttp://hdl.handle.net/11115/68
dc.description.abstractSulfur poisoning of PdCu membrane alloys has promoted new alloy development that requires quantitative understanding of the thermodynamics of the Pd–Cu–S system. This study attempts to develop a self-consistent thermodynamic description of the Pd-rich Pd–S binary system using the CALPHAD approach, based on available phase equilibrium information and thermochemistry data. The optimized phase diagram and enthalpies of formation agree well with the experimental values and first-principles calculations. The phase stability of this system is further investigated using first-principles calculations, confirming that the five intermetallic compounds reported are stable phases. The present density functional theory (DFT) calculations using various exchange–correlation functionals, pseudo-potentials and settings demonstrate that using the PBEsol functional reproduces the experimental enthalpies and phase stability of S, Pd and Pd–S compounds acceptably, and is able to reproduce the lattice parameters nearly perfectly.en_US
dc.relation.urihttp://dx.doi.org/10.1016/j.calphad.2010.07.002en_US
dc.rightsAttribution-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-sa/3.0/us/*
dc.subjectPd–Sen_US
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.titlePd–S Thermodynamic modelingen_US
dc.typeFunctional Descriptionen_US


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