中国物理B ›› 2023, Vol. 32 ›› Issue (5): 58201-058201.doi: 10.1088/1674-1056/acaa2d
所属专题： SPECIAL TOPIC — Smart design of materials and design of smart materials
Stress effect on lattice thermal conductivity of anode material NiNb2O6 for lithium-ion batteries
Ao Chen(陈奥)1, Hua Tong(童话)1, Cheng-Wei Wu(吴成伟)1, Guofeng Xie(谢国锋)1, Zhong-Xiang Xie(谢忠祥)2,†, Chang-Qing Xiang(向长青)3,‡, and Wu-Xing Zhou(周五星)1,§
- 1 School of Materials Science and Engineering&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion, Hunan University of Science and Technology, Xiangtan 411201, China;
2 School of Science, Hunan Institute of Technology, Hengyang 421002, China;
3 College of Information Science and Engineering, Jishou University, Jishou 416000, China
Stress effect on lattice thermal conductivity of anode material NiNb2O6 for lithium-ion batteries
Ao Chen(陈奥)1, Hua Tong(童话)1, Cheng-Wei Wu(吴成伟)1, Guofeng Xie(谢国锋)1, Zhong-Xiang Xie(谢忠祥)2,†, Chang-Qing Xiang(向长青)3,‡, and Wu-Xing Zhou(周五星)1,§
- 1 School of Materials Science and Engineering&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion, Hunan University of Science and Technology, Xiangtan 411201, China;
2 School of Science, Hunan Institute of Technology, Hengyang 421002, China;
3 College of Information Science and Engineering, Jishou University, Jishou 416000, China
摘要： The thermal transport properties of NiNb$_{2}$O$_{6}$ as anode material for lithium-ion battery and the effect of strain were studied by machine learning interatomic potential combined with Boltzmann transport equation. The results show that the lattice thermal conductivity of NiNb$_{2}$O$_{6}$ along the three crystal directions [100], [010], and [001] are 0.947 W$\cdot$m$^{-1}\cdot$K$^{-1}$, 0.727 W$\cdot$m$^{-1}\cdot$K$^{-1}$, and 0.465 W$\cdot$m$^{-1}\cdot$K$^{-1}$, respectively, indicating the anisotropy of the lattice thermal conductivity of NiNb$_{2}$O$_{6}$. This anisotropy of the lattice thermal conductivity stems from the significant difference of phonon group velocities in different crystal directions of NiNb$_{2}$O$_{6}$. When the tensile strain is applied along the [001] crystal direction, the lattice thermal conductivity in all three directions decreases. However, when the compressive strain is applied, the lattice thermal conductivity in the [100] and [010] crystal directions is increased, while the lattice thermal conductivity in the [001] crystal direction is abnormally reduced due to the significant inhibition of compressive strain on the group velocity. These indicate that the anisotropy of thermal conductivity of NiNb$_{2}$O$_{6}$ can be enhanced by the compressive strain, and reduced by the tensile strain.
中图分类号: (Lithium-ion batteries)
- 82.47.Aa