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Pt-Al-Cr体系的相图集成建模与计算
Integrated Modelling and Calculation of Phase Diagram of the Pt-Al-Cr System
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- DOI:
- 作者:
- 黄永兴1 王镤子愚1 种晓宇1,2 高兴誉3 宋海峰3
HUANG Yongxing 1 , WANG Puziyu 1 , CHONG Xiaoyu 1,2 , GAO Xingyu 3 , SONG Haifeng 3
- 作者单位:
- 1. 昆明理工大学材料科学与工程学院 2. 昆明理工大学金属先进凝固成形及装备国家地方联合工程实验室 3. 计算物理国防重点实验室北京应用物理与计算数学研究所
1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China; 2. National and Local Joint Engineering Laboratory for Advanced Solidification Forming and Equipment for Metals, Kunming University of Science and Technology, Kunming 650093, China; 3. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
- 关键词:
- 高温合金; Pt-Al-Cr体系; CALPHAD; 热力学模型;
superalloy; Pt-Al-Cr system; calculation of phase diagrams; thermodynamic model
- 摘要:
- Pt基高温合金是一类力学性能和抗氧化性优异的高温合金,开发相关的热力学数据库是进行该类合金设计的必要前提。本文系统整理和评估了Pt-Al-Cr体系热力学数据、相图的实验数据和第一性原理计算数据,计算了Pt-Al、Pt-Cr和Al-Cr的混合焓和形成焓等热力学性质,计算得到的相图和热力学性质与实验数据和第一性原理计算数据吻合较好。在此基础上,结合相图计算方法(CALPHAD)通过热力学外推优化建立Pt-Al-Cr三元体系的成分-温度相图模型。使用该模型计算Pt-Al-Cr体系液相面投影图和873.15、1 073.15、1 273.15 K的等温截面图,热力学计算结果与实验数据吻合较好。
The construction of a pertinent thermodynamic database is a prerequisite to move forwards with the development
of Pt-based superalloys with outstanding mechanical characteristics and oxidation resistance. In this paper, thermodynamic
data of the Pt-Al-Cr system, experimental phase diagram data and data from first-principles calculations are systematically
compiled and evaluated. Thermodynamic properties, such as the enthalpies of mixing and formation of Pt-Al, Pt-Cr, and
Al-Cr, are calculated, and the calculated phase diagram and thermodynamic properties are in good agreement with
experimental data and data from first-principles calculations. Based on this, the composition-temperature phase diagram
model of the Pt-Al-Cr ternary system is built by the thermodynamic extrapolation optimization combined with the
CALPHAD (calculation of phase diagrams). This model is used to calculate the liquidus surface projection diagrams and
isothermal sections of the Pt-Al-Cr system at 873.15, 1 073.15 and 1 273.15 K. The thermodynamic calculation results are
in good agreement with the experimental data.