Al2O3-MgO和Al2O3-MgO-SiO2体系的热力学优化与计算

马天一; 刘钰玲; 高枫杨; 张亮; 杜勇

doi:10.19976/j.cnki.43-1448/TF.2022034

粉末冶金材料科学与工程 >

2022 , Vol. 27 >Issue 4: 360 - 371

DOI: https://doi.org/10.19976/j.cnki.43-1448/TF.2022034

理论研究

Al₂O₃-MgO和Al₂O₃-MgO-SiO₂体系的热力学优化与计算

马天一 ,
刘钰玲 ,
高枫杨 ,
张亮 ,
杜勇

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中南大学粉末冶金国家重点实验室,长沙 410083

收稿日期: 2022-03-30

修回日期: 2022-05-06

网络出版日期: 2022-09-14

基金资助

国家重点研发项目(2019YFC1904901)

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Thermodynamic optimization and calculation of the Al₂O₃-MgO and Al₂O₃-MgO-SiO₂ systems

MA Tianyi ,
LIU Yuling ,
GAO Fengyang ,
ZHANG Liang ,
DU Yong

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State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China

Received date: 2022-03-30

Revised date: 2022-05-06

Online published: 2022-09-14

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摘要

文献中Al₂O₃-MgO二元体系的热力学参数在外推至多元系时与实验数据存在偏差,本工作基于热力学数据的严格评估,采用CALPHAD(calculation of phase diagram)方法对该体系进行热力学重新优化,并在此基础上进一步完善Al₂O₃-MgO-SiO₂体系的热力学描述。优化过程中,采用离子双亚点阵模型描述液相,用CEF(compound energy formalism)化合物能量模型描述固相。所得Al₂O₃-MgO体系和Al₂O₃-MgO-SiO₂体系的相图热力学计算结果与绝大部分实验数据相吻合,是构建Al₂O₃-SiO₂-MgO-CaO-Fe₂O₃-Na₂O六元体系热力学数据库的基础,并可为大宗铝硅酸盐固废材料化设计与高值化应用提供理论依据。

关键词： Al₂O₃-MgO-SiO₂体系; Al₂O₃-MgO体系; 热力学优化; CALPHAD; 相图计算

本文引用格式

马天一 , 刘钰玲 , 高枫杨 , 张亮 , 杜勇 . Al₂O₃-MgO和Al₂O₃-MgO-SiO₂体系的热力学优化与计算[J]. 粉末冶金材料科学与工程, 2022 , 27(4) : 360 -371 . DOI: 10.19976/j.cnki.43-1448/TF.2022034

Abstract

Since the thermodynamic parameters of Al₂O₃-MgO binary system in the reported literatures deviated from the experimental data when it was extrapolated to the multivariate system, the calculation of phase diagram (CALPHAD) method was used in this work to re-optimize the system based on the rigorous evaluation of the thermodynamic data. Subsequently, the thermodynamic description of the Al₂O₃-MgO-SiO₂ system was further improved. In the optimization process, the ionic two-sublattice model was used to describe the liquid phase and compound energy formalism (CEF) model was used to describe the solid phase. The results of thermodynamic optimization and calculation of Al₂O₃-MgO and Al₂O₃-MgO-SiO₂ phase diagrams are in good agreement with most experimental data. This work is the basis of constructing a thermodynamic database of Al₂O₃-SiO₂-MgO-CaO-Fe₂O₃-Na₂O system, and can provide guidance for the high-value utilization of bulk aluminosilicate solid waste.

Key words： Al₂O₃-MgO-SiO₂ system; Al₂O₃-MgO system; thermodynamic optimization; CALPHAD; phase diagram calculation

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