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SPECIAL TOPIC — Smart design of materials and design of smart materials
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| SPECIAL TOPIC—Smart design of materials and design of smart materials |
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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 |
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Abstract 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.
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Received: 15 October 2022
Revised: 06 December 2022
Accepted manuscript online: 09 December 2022
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PACS:
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82.47.Aa
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(Lithium-ion batteries)
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74.25.fc
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(Electric and thermal conductivity)
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44.10.+i
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(Heat conduction)
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66.70.-f
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(Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12074115 and 11874145) and the Natural Science Foundation of Hunan Province, China (Grant No. 2021JJ30202). |
Corresponding Authors:
Zhong-Xiang Xie, Chang-Qing Xiang, Wu-Xing Zhou
E-mail: xiezxhu@163.com;changqingxiang@jsu.edu.cn;wuxingzhou@hnu.edu.cn
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Cite this article:
Ao Chen(陈奥), Hua Tong(童话), Cheng-Wei Wu(吴成伟), Guofeng Xie(谢国锋), Zhong-Xiang Xie(谢忠祥), Chang-Qing Xiang(向长青), and Wu-Xing Zhou(周五星) Stress effect on lattice thermal conductivity of anode material NiNb2O6 for lithium-ion batteries 2023 Chin. Phys. B 32 058201
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