First-Principle Calculation Assisted Thermodynamic Assessment of the Pt-Pb System
- 作者：Z.H.LongX.M.TaoW.J.ZhuH.S.LiuZ.P.Jin
- 会议时间：2008-11-01
- 关键词：计算辅助评估 ; 第一原理 ; 热力学评估 ; 铂铅系统
- 作者单位：School of Materials Science and Engineering,Central South University,Chang-Sha,HuNan province,410083,China
- 母体文献：第十四届全国相图会议暨国际相图与材料设计研讨会论文集
- 会议名称：第十四届全国相图会议暨国际相图与材料设计研讨会
- 会议地点：长沙
- 主办单位：中国物理学会
- 语种：chi
摘要
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.