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．