摘要
相图计算已经成为材料设计、冶金和化工等过程模拟的重要工具,越来越受到人们的重视。概述了相图计算(CALPHAD)的发展现状,重点强调了相图计算中描述有序相的模型、量子力学第一性原理与相图计算方法的结合和热力学与动力学的结合,并简要预测了今后相图计算的发展方向。
As an important approach for processing simulation in materials design, metallurgy and chemical engineering, CALPHAD approach attracts more and more attention. This paper summarizes the present situation of phase diagram ealculation. It emphasizes ordering models, the combination of first-principles and CALPHAD, the combination of thermodynamics and kinetics. It also predicts the future direction of CALPHAD.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2006年第4期94-97,共4页
Materials Reports
关键词
相图计算
热力学模型
第一性原理
动力学模拟
calculation of phase diagram, thermodynamic models, first-principles, kinetic simulation
