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| W-Zr体系的热力学优化 | |
| 引用本文： | 储茂友,郭江贵,商顺利,孙军,沈剑韵.W-Zr体系的热力学优化[J].稀有金属,2003,27(6):701-705. |
| 作者姓名： | 储茂友 郭江贵 商顺利 孙军 沈剑韵 |
| 作者单位： | 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 |
| 基金项目： | 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。 |
| 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 |
| 文章编号： | 0258-7076(2003)06-0701-05 |
| 修稿时间： | 2002年5月15日 |
Thermodynamic Optimization of W-Zr Binary Systems |
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| Chu Maoyou ,Guo Jianggui ,Shang Shunli ,Sun Jun ,Zhang Zhu ,Shen Jianyun.Thermodynamic Optimization of W-Zr Binary Systems[J].Chinese Journal of Rare Metals,2003,27(6):701-705. | |
| Authors: | Chu Maoyou Guo Jianggui Shang Shunli Sun Jun Zhang Zhu Shen Jianyun |
| Affiliation: | Chu Maoyou 1*,Guo Jianggui 2,Shang Shunli 3,Sun Jun 1,Zhang Zhu 1,Shen Jianyun 1 |
| Abstract: | 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. |
| Keywords: | W Zr phase diagram calculation thermodynamic optimization the first principle theory debye model |
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