基于键价模型的MgAl2O4透明陶瓷热机械性能预测

doi:10.15541/jim20210034

无机材料学报 ›› 2021, Vol. 36 ›› Issue (10): 1067-1073.DOI: 10.15541/jim20210034

所属专题：【信息功能】透明陶瓷与光学晶体

基于键价模型的MgAl₂O₄透明陶瓷热机械性能预测

冯明星(), 王斌, 徐鹏宇, 涂兵田, 王皓()

武汉理工大学材料复合新技术国家重点实验室, 武汉 430070

收稿日期:2021-01-18 修回日期:2021-03-08 出版日期:2021-10-20 网络出版日期:2021-04-05
通讯作者: 王皓, 教授. E-mail: shswangh@whut.edu.cn
作者简介:冯明星(1996-), 男, 硕士研究生. E-mail: 15200227687@163.com
基金资助:
国家重点研发计划(2017YFB0310500);国家自然科学基金(51472195);国家自然科学基金(51502219)

Predicting Thermomechanical Properties of MgAl₂O₄ Transparent Ceramic Based on Bond Valence Models

FENG Mingxing(), WANG Bin, XU Pengyu, TU Bingtian, WANG Hao()

State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

Received:2021-01-18 Revised:2021-03-08 Published:2021-10-20 Online:2021-04-05
Contact: WANG Hao, professor. E-mail: shswangh@whut.edu.cn
About author:FENG Mingxing(1996-), male, Master candidate. E-mail: 15200227687@163.com
Supported by:
National Key Research and Development Program of China(2017YFB0310500);National Natural Science Foundation of China(51472195);National Natural Science Foundation of China(51502219)

摘要/Abstract

摘要：

尖晶石型陶瓷具有优异的热机械性能, 在高温结构材料领域具有良好的应用前景。本研究将键价模型与高温机械性能理论表征模型相结合, 建立了从变温晶体结构出发预测尖晶石型陶瓷高温热机械性能的方法, 阐明了晶体结构与高温热机械性能之间的关系。采用该方法预测了MgAl₂O₄透明陶瓷的高温断裂强度和断裂韧性, 其预测结果与实验值吻合。研究表明, MgAl₂O₄中阳离子反位率、化学键硬度和体模量随温度的变化在800 ℃上下存在显著差异, 然而由于配位多面体的耦合作用, 阳离子反位的温度效应不会显著影响MgAl₂O₄透明陶瓷的高温热机械性能。

关键词: 尖晶石型陶瓷, MgAl₂O₄, 透明陶瓷, 键价模型, 热机械性能, 理论表征模型

Abstract:

Spinel-type ceramics have great application prospects owing to their excellent thermomechanical properties in the field of high-temperature structural materials. In this study, a new approach that combined bond valence models with high-temperature mechanical theoretical characterization models was established to predict the high-temperature thermomechanical properties of spinel-type ceramics based on temperature-dependent crystal structure. Further more, the relationship between crystalline structure and high-temperature properties was clarified. The high-temperature fracture strength and fracture toughness of MgAl₂O₄ transparent ceramic, were predicted by this approach, which agreed well with the experimental values. It is shown that the ratio of cation inversion, hardness and bulk modulus of chemical bonds in MgAl₂O₄ vary significantly with temperature around 800 ℃. However, due to coupling effect of the coordinated polyhedra, the temperature-dependent cation inversion can hardly affect the high-temperature thermomechanical properties of MgAl₂O₄ transparent ceramic.

Key words: spinel-type ceramics, magnesium aluminate, transparent ceramic, bond valence models, thermomechanical property, theoretical characterization model

中图分类号:

TQ174

冯明星, 王斌, 徐鹏宇, 涂兵田, 王皓. 基于键价模型的MgAl₂O₄透明陶瓷热机械性能预测[J]. 无机材料学报, 2021, 36(10): 1067-1073.

FENG Mingxing, WANG Bin, XU Pengyu, TU Bingtian, WANG Hao. Predicting Thermomechanical Properties of MgAl₂O₄ Transparent Ceramic Based on Bond Valence Models[J]. Journal of Inorganic Materials, 2021, 36(10): 1067-1073.

图/表 8

图1 不同温度下MgAl2O4的(a)体模量和(b)硬度(实验值来源于文献[19])

Fig. 1 (a) Bulk modulus and (b) hardness of MgAl2O4 under various temperatures (experimental data obtained from the literature[19])BT and BM denote the bulk modulus of bonds in tetrahedra and octahedra, respectively; B is the bulk modulus of MgAl2O4 crystal; HT and HM represent the hardness of bonds in tetrahedra and octahedra, respectively; H is the hardness of MgAl2O4 crystal

图2 MgAl2O4的温度相关性杨氏模量(实验值来源于文献[16,20])

Fig. 2 Temperature dependence of Young’s modulus of MgAl2O4 (experimental data obtained from literature[16,20])

图3 MgAl2O4热容的预测值(实验值来源于文献[22,23,24])

Fig. 3 Predicted value of the heat capacity of MgAl2O4 (experimental data obtained from literature[22,23,24])

图4 MgAl2O4温度相关性断裂强度的预测值与(a) Ghosh等[17], (b) Boniecki等[18]的实验值的对比

Fig. 4 Comparison of prediction with experimental data (a) of Ghosh, et al[17], (b) Boniecki, et al[18] of the temperature dependent fracture strengths of MgAl2O4

图5 MgAl2O4温度相关性断裂韧性的预测值与实验值[16-18,27]的对比

Fig. 5 Comparison of prediction with experimental data of temperature dependent fracture toughnesses of MgAl2O4[16-18,27]

图6 不同温度下MgAl2O4的(a)反位率, (b)阴离子参数, (c)晶格常数和(d)平均键长[12,25,29]

Fig. 6 Temperature dependence of (a) inversion parameter, (b) anion parameter, (c) lattice constant, and (d) averaged bond length for MgAl2O4[12,25,29] RT and RM denote the bond length in tetrahedra and octahedra, respectively (1 Å=0.1 nm)

图7 不同温度下MgAl2O4的键价与键长之比

Fig. 7 Ratio of bond valence to bond length of MgAl2O4 under various temperatures $S _{Ave}^{T}/ R_{T}$ and $ S _{Ave}^{M}/ R_{M}$ represent the ratio of bond valence to bond length in tetrahedra and octahedra, respectively

表1 MgAl2O4化学键性质参数

Table 1 Chemical bond properties of MgAl2O4

	S_ij/(v.u.)	$\frac{\mathrm{d} R}{\mathrm{~d} T} /\left(\times 10^{-7}, \mathrm{~nm} /{ }^{\circ} \mathrm{C}\right)$	R₀
[Mg-O]^T	0.54	13	1.693
[Al-O]^T	0.49	16	1.651
[Mg-O]^M	0.53	14	1.693
[Al-O]^M	0.47	17	1.651

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基于键价模型的MgAl₂O₄透明陶瓷热机械性能预测

Predicting Thermomechanical Properties of MgAl₂O₄ Transparent Ceramic Based on Bond Valence Models

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