First-Principle Calculation Assisted Thermodynamic Assessment of the Pt-Pb System
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．
计算辅助评估 第一原理 热力学评估 铂铅系统
Z.H.Long X.M.Tao W.J.Zhu H.S.Liu Z.P.Jin
School of Materials Science and Engineering,Central South University,Chang-Sha,HuNan province,410083,China
国内会议
长沙
英文
318-324
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）