相图热力学数据库及其计算软件:过去、现在和将来

Thermodynamic databases and software: past, present and future

相图热力学信息是材料设计和研发的重要基础之一。基于热力学数据库的CALPHAD (CALculation of PHAse Diagram)方法使得多元多相材料的相图热力学计算成为可能。随着材料基因组工程(Materials Genome Initiative, MGI)和集成计算材料工程(Integrated Computational Material Engineering, ICME)的发展,各种材料的热力学数据库及计算软件不断涌现。本文结合本课题组在该方向的研究工作对相图热力学数据库及其计算软件的过去进行了简单回顾,并对现状以及未来的发展趋势进行了讨论。

Phase diagram and thermodynamic data are essential for the design and development of materials. The CALPHAD(Calculation of Phase Diagrams) technique has made it possible to calculate properties of multicomponent systems using databases of thermodynamic descriptions with models that were assessed from experimental data. A number of thermodynamic databases and softwares are available for the calculation of properties of multicomponent systems under the frame of ICME(Integrated Computational Material Engineering) or MGI(Materials Genome Initiative). This article briefly reviewed the past and present of the thermodynamic databases and softwares and discussed their future development combining our own research work.