W-Zr体系的热力学优化  

Thermodynamic Optimization of W-Zr Binary Systems

作　　者：储茂友[1] 郭江贵[2] 商顺利 孙军[1] 沈剑韵[1] 

机构地区：[1]北京有色金属研究总院矿冶所,北京100088 [2]北京科技大学,北京100083 [3]Delft University of Technology

出　　处：《稀有金属》2003年第6期701-705,共5页Chinese Journal of Rare Metals

基　　金：国家 973项目 ( 2 0 0 0 0 6710 1) ;国家自然科学基金 ( 5 0 0 710 11)资助项目

摘　　要：综合评估了W Zr体系的实验结果。采用Redlich Kister多项式描述体系液相、bcc和hcp相的过剩自由焓。利用第一性原理和德拜理论得到化合物W2 Zr的自由焓 ,并结合选取合理的实验数据 ,优化得到W Zr二元体系各相的热力学参数 ,用优化结果计算的相图与实验结果吻合较好。The experiments of W Zr binary system were evaluated. Redich Kister polynomial was used to describe the excess Gibbs energy of liquid, bcc and hcp phase. Ab Initio combined with Debye theory was used to calculate the Gibbs energy of stoichiometric W 2Zr phase. The parameters of different phases were optimized based on available experimental data and the calculated Gibbs energy of W 2Zr compound. The caculated phase diagram is in good agreement with the experimental data.

关 键 词：凝聚态物理 相图计算 热力学优化 W-Zr 第一性原理 德拜模型 

分 类 号：TG111.3[金属学及工艺—物理冶金]