W-Zr体系的热力学优化

稀有金属, 2003, 27(6): 701-705. doi: 10.3969/j.issn.0258-7076.2003.06.010

W-Zr体系的热力学优化

储茂友 ^1, , 郭江贵 ^2, , 商顺利 ^3, , 孙军 ^4, , 沈剑韵 ^5,

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, Delft, Netherlands

4.北京有色金属研究总院矿冶所,北京,100088

5.北京有色金属研究总院矿冶所,北京,100088

基金项目: 国家重点基础研究发展计划(973计划)(2000067101) 国家自然科学基金(50071011)

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

Thermodynamic Optimization of W-Zr Binary Systems

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W2Zr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.

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W-Zr体系的热力学优化

Thermodynamic Optimization of W-Zr Binary Systems

参考文献