| 相图计算研究的进展 |
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| 引用本文： | 乔芝郁,郝士明.相图计算研究的进展[J].材料与冶金学报,2005,4(2):83-91. |
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| 作者姓名： | 乔芝郁 郝士明 |
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| 作者单位： | 北京科技大学,冶金与生态学院,北京,100083;东北大学,材料与冶金学院,辽宁,沈阳,110004 |
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| 摘 要： | 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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| 关 键 词： | 相图计算 热力学 动力学 第一性原理计算 |
| 文章编号： | 1671-6620(2005)02-0083-08 |
| 修稿时间： | 2005年2月27日 |
New progress of CALPHAD approach |
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| QIAO Zhi-yu,HAO Shi-ming.New progress of CALPHAD approach[J].Journal of Materials and Metallurgy,2005,4(2):83-91. |
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| Authors: | QIAO Zhi-yu HAO Shi-ming |
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| Abstract: | As a part of materials design, CALPHAD approach attracts more and more attention. Following an overview of the advantages of CALPHAD approach, its current status and trends are summarized. It is emphasized that to incorporate more ab-initio results from first principle calculation into CALPHAD database (both of thermodynamics and kinetics) and to predict the physical properties of the system based on CALPHAD thermodynamic database are of great importance for materials design and metallurgical processing. |
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| Keywords: | calculation of phase diagram thermodynamics kinetics first-principles calculation |
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