Unveiling the role of high-order anharmonicity in thermal expansion: A first-principles perspective  

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作  者:Tianxu Zhang Kun Zhou Yingjian Li Chenhao Yi Muhammad Faizan Yuhao Fu Xinjiang Wang Lijun Zhang 张天旭;周琨;李英健;易晨浩;Muhammad Faizan;付钰豪;王新江;张立军

机构地区:[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

出  处:《Chinese Physics B》2025年第4期212-219,共8页中国物理B(英文版)

基  金: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 

分 类 号:O469[理学—凝聚态物理]

 

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