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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 brief review of the computational thermodynamics and kinetics models, databases, software and applications in the field of materials science is given. Introduced the most commonly used software. The important models used to describe the thermodynamic properties of different phases are explained in detail and the optimization process for obtaining the model parameters in the thermodynamic database is explained in detail. In addition, one of the most commonly used algorithms for balancing calculations is described. Finally, some examples are given to calculate phase balance and phase diagram using software and database, and to combine kinetic data for phase transition and process simulation.