论文部分内容阅读
The Pt-Pb binary system has been thermodynamically assessed by combining the first-principles calculation and CALPHAD method.Firstly,formation cnthalpies of the Pt3Pb and PtPb4 were calculated by using the projector augmented-wave(PAW)method within the generalized gradient approximation(GGA).Subsequently,thermodynamic assessment of the Pt-Pb system Was performed.The solution phases including Liquid and Fee were treated as substitutional solutions,of which the excess Gibbs energies were modeled by Redlich-Kister polynomial.And the three intcrmctallic compounds,PbPb,PIPb and PtPb4,wcrc described as stoichiometric phases.Thermodynamic parameters of various phases have been optimized and most experimental data were well reproduced.