计算热力学及其在材料科学中的应用

摘要

简要综述了材料科学领域中计算热力学与动力学的模型、数据库、软件及应用。介绍了当前最常用的软件。详细解释了用于描述不同相热力学性质的重要模型，以及获取热力学数据库中模型参数的优化过程。此外，还阐述了平衡计算中最常用的一种算法。最后本文给出了一些使用软件和数据库计算相平衡和相图，以及结合动力学数据用于相变及其过程模拟的示例。%A short review of the models,databases,software and applications of computational thermodynamics and ki-netics in the field of materials science is presented.The most common software is referenced and the most important mod-els for describing the thermodynamic properties of different phases are explained together with the assessment procedure used to obtain model parameters stored in thermodynamic databases.One of the most used algorithm for equilibrium calcu-lation is described and finally some examples of using the software and databases for calculation of equilibria and diagrams as well as the kinetic data for simulations of phase transformations and processes are demonstrated.