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材料与冶金学报, 2005, 4(2): 83-90. doi: 10.3969/j.issn.1671-6620.2005.02.004

相图计算研究的进展

乔芝郁 1, , 郝士明 2,

1.北京科技大学,冶金与生态学院,北京,100083

2.东北大学,材料与冶金学院,辽宁,沈阳,110004

基金项目:   国家自然科学基金(50071009)  

关键词： 相图计算 , 热力学 , 动力学 , 第一性原理计算

New progress of CALPHAD approach

相图计算作为材料设计的一部分受到了人门更多的重视.本文概述了相图计算的优点,简要评述了相图计算方法的发展现状和前沿研究,着重强调了将第一性原理计算和相图计算方法相结合以及基于相图计算热力学数据库预测体系物理性质对于材料设计和冶金过程优化的重要性.

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