计算材料学经过近30年的发展，已形成针对材料不同层次和尺度的理论模型，包括第一性原理计算、分子动力学、蒙特卡洛模拟、相场理论、CALPHAD技术及有限元分析等。其中计算材料热力学在多层次跨尺度材料设计中占据重要的地位。通过计算材料热力学获得的多元合金体系的相关系、相组成和相对量、相转变驱动力及其它热化学数据等基础性研究成果，将直接服务于相关材料的设计与研发。简要介绍了计算材料热力学的发展历程及其基本原理，结合Mg基合金设计过程，基于建立的部分Mg合金体系的热力学数据库，从固溶强化、时效强化、析出强化、晶粒细化、非晶形成能力等方面，对Mg合金体系的热力学评估方法和研究现状进行了概述，并根据Mg合金热力学数据库中关于Mg-Zn-Zr／Ca体系的热力学特征函数，计算相平衡关系，示例分析了Mg-Zn合金中Zr和Ca的合金化作用。
The computational materials thermodynamics is very important for the multi-scale materials design.The re-search works,including the phase equilibria of multi-components alloy systems and the thermodynamic databases based on the CALPHAD technique,will be served for the composition design and development of the related materials.In the pres-ent work,the development process and basic principle of the computational materials thermodynamics are briefly intro-duced.Combined with the materials design of advanced magnesium alloys and based on the database of the magnesium-based alloys,the methods of thermodynamic assessments and the situation of Mg-based alloy phase diagrams are summa-rized from the views of solid solution strengthening,age hardening,precipitation strengthening,grain refinement and glass formation ability.According to the Gibbs energy functions of Mg-Zn-Zr/Ca systems in the Mg-based database,the equilib-rium phase relations are calculated and the alloying effects of Zr and Ca are analyzed.The mutual integration and promo-tion between the study of materials design integration and the development of Magnesium alloys are greatly important to give full play to their effective functions.
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