计算材料热力学与镁合金设计-中国材料进展

文章信息/Info

Author(s):: LI Changrong; GUO Cuiping; DU Zhenmin; Department of Materials Science and Technology, University of Science and Technology Beijing, Beijing 100083, China

摘要:: 计算材料学经过近三十年的发展，已形成针对材料不同层次和尺度的理论模型，如：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。本文简要介绍了计算材料热力学的发展历程及其基本原理，结合镁基合金设计过程，基于建立的部分镁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，对镁合金体系的热力学评估方法和研究现状进行了概述，并根据镁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。

Abstract:: The computational materials thermodynamics is very important for the multi-scale materials design. The research 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 present work, the development process and basic principle of the computational materials thermodynamics are briefly introduced. 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 summarized 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 equilibrium phase relations are calculated and the alloying effects of Zr and Ca are analyzed. The mutual integration and promotion between the study of materials design integration and the development of Magnesium alloys are greatly important to give full play to their effective functions.