中国物理B ›› 2025, Vol. 34 ›› Issue (4): 46301-046301.doi: 10.1088/1674-1056/adb94c

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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. 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
  • 收稿日期:2025-01-17 修回日期:2025-02-22 接受日期:2025-02-24 出版日期:2025-04-15 发布日期:2025-04-15
  • 通讯作者: Xinjiang Wang E-mail:xinjiang_wang@jlu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 62125402).

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. 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
  • Received:2025-01-17 Revised:2025-02-22 Accepted:2025-02-24 Online:2025-04-15 Published:2025-04-15
  • Contact: Xinjiang Wang E-mail:xinjiang_wang@jlu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 62125402).

摘要: 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$_{6}$, SrTiO$_{3}$, 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.

关键词: high-order anharmonicity, Grüneisen parameter, thermal expansion, first-principles calculations

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$_{6}$, SrTiO$_{3}$, 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.

Key words: high-order anharmonicity, Grüneisen parameter, thermal expansion, first-principles calculations

中图分类号:  (First-principles theory)

  • 63.20.dk
65.40.De (Thermal expansion; thermomechanical effects)