相图计算研究的进展  

New progress of CALPHAD approach

作　　者：乔芝郁[1] 郝士明[2] 

机构地区：[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

出　　处：《材料与冶金学报》2005年第2期83-91,共9页Journal of Materials and Metallurgy

基　　金：国家自然科学基金(No.50071009).

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.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.

关 键 词：相图计算 热力学 动力学 第一性原理计算 

分 类 号：TG113.14[金属学及工艺—物理冶金]