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基于CALPHAD的高温高压相图建模
High Temperature and High Pressure Phase Diagram Modelling Based on CALPHAD
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- DOI:
- 作者:
- 王镤子愚1 黄永兴1 高兴誉2 种晓宇3 宋海峰2
WANG Puziyu 1 , HUANG Yongxing 1 , GAO Xingyu 2 , CHONG Xiaoyu 3 , SONG Haifeng 2
- 作者单位:
- 1. 昆明理工大学材料科学与工程学院2. 北京应用物理与计算数学研究所计算物理国防重点实验室3. 昆明理工大学金属先进凝固成形与装备国家地方联合工程实验室
1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China; 2. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; 3. National and Local Joint Engineering Laboratory for Advanced Solidification Forming and Equipment for Metals, Kunming University of Science and Technology, Kunming 650000, China
- 关键词:
- 热力学;相图计算方法;温度-压强相图;摩尔体积;
thermodynamics; CALPHAD; temperature-pressure phase diagram; molar volume
- 摘要:
- 高温高压相图在物理化学、矿物学、地球科学和极端条件下的材料科学中都具有重要的地位和应用价值,相图计算方法(alculation of phase diagram,CALPHAD)是建立温度-压强热力学相图和热力学数据库的主要方法,可以计算材料体系的相平衡、组成相的相分数和相成分、热力学性质,一定程度上解决单一实验建立高温高压相图的困难。本文对基于CALPHAD的高温高压相图建模方法进行了详细介绍,并总结其当前面临的问题和下一步研究方向,为极端条件下材料设计和性能评估奠定基础。
High temperature and high pressure phase diagrams have a very important position and application value in
physical chemistry, mineralogy, earth science and material science under extreme conditions. Calculation of phase diagram
(CALPHAD) method is the main method to establish temperature-pressure thermodynamic phase diagram and
thermodynamic database, which can calculate the phase balance of the material system, the phase fraction and phase
composition of the component phase and thermodynamic properties, to a certain extent solving the difficulty of establishing
a high temperature and high pressure phase diagram in a single experiment. This paper introduces the current high
temperature and high pressure phase diagram modelling method based on CALPHAD in detail, and summarizes the current
problems and future research directions, laying a foundation for material design and performance evaluation under extreme
conditions.