Unveiling the role of high-order anharmonicity in thermal expansion: A first-principles perspective
Tianxu Zhang(张天旭)1,†, Kun Zhou(周琨)1,†, Yingjian Li(李英健)1, Chenhao Yi(易晨浩)2, Muhammad Faizan1, Yuhao Fu(付钰豪)3,4, Xinjiang Wang(王新江)1,‡, and Lijun Zhang(张立军)1,4
1 State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of the Ministry of Education, and College of Materials Science and Engineering, Jilin University, Changchun 130012, China; 2 Jiangxi Guanyi Grinding Co., Ltd., Fengxin 330700, China; 3 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China; 4 International Center of Computational Method and Software, Jilin University, Changchun 130012, China
Abstract Thermal expansion is crucial for various industrial processes and is increasingly the focus of research endeavors aimed at improving material performance. However, it is the continuous advancements in first-principles calculations that have enabled researchers to understand the microscopic origins of thermal expansion. In this study, we propose a coefficient of thermal expansion (CTE) calculation scheme based on self-consistent phonon theory, incorporating the fourth-order anharmonicity. We selected four structures (Si, CaZrF, SrTiO, NaBr) to investigate high-order anharmonicity's impact on their CTEs, based on bonding types. The results indicate that our method goes beyond the second-order quasi-harmonic approximation and the third-order perturbation theory, aligning closely with experimental data. Furthermore, we observed that an increase in the ionicity of the structures leads to a more pronounced influence of high-order anharmonicity on CTE, with this effect primarily manifesting in variations of the Grüneisen parameter. Our research provides a theoretical foundation for accurately predicting and regulating the thermal expansion behavior of materials.
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 62125402).
Corresponding Authors:
Xinjiang Wang
E-mail: xinjiang_wang@jlu.edu.cn
Cite this article:
Tianxu Zhang(张天旭), Kun Zhou(周琨), Yingjian Li(李英健), Chenhao Yi(易晨浩), Muhammad Faizan, Yuhao Fu(付钰豪), Xinjiang Wang(王新江), and Lijun Zhang(张立军) Unveiling the role of high-order anharmonicity in thermal expansion: A first-principles perspective 2025 Chin. Phys. B 34 046301
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