Significant increase in thermal conductivity of cathode material LiFePO4 by Na substitution：A machine learning interatomic potential-assisted investigation

doi:10.1088/1674-1056/ad9e99

Abstract LiFePO$_{4}$ is a cathode material with good thermal stability, but low thermal conductivity is a critical problem. In this study, we employ a machine learning potential approach based on first-principles methods combined with the Boltzmann transport theory to investigate the influence of Na substitution on the thermal conductivity of LiFePO$_{4}$ and the impact of Li-ion de-embedding on the thermal conductivity of Li$_{3/4}$Na$_{1/4}$FePO$_{4}$, with the aim of enhancing heat dissipation in Li-ion batteries. The results show a significant increase in thermal conductivity due to an increase in phonon group velocity and a decrease in phonon anharmonic scattering by Na substitution. In addition, the thermal conductivity increases significantly with decreasing Li-ion concentration due to the increase in phonon lifetime. Our work guides the improvement of the thermal conductivity of LiFePO$_{4}$, emphasizing the crucial roles of both substitution and Li-ion detachment/intercalation for the thermal management of electrochemical energy storage devices.

Keywords: lattice thermal conductivity machine learning potential LiFePO$_{4}$

Received: 26 September 2024
Revised: 29 November 2024
Accepted manuscript online: 13 December 2024

PACS:	82.47.Aa	(Lithium-ion batteries)
	74.25.fc	(Electric and thermal conductivity)
	44.10.+i	(Heat conduction)
	66.70.-f	(Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)

Fund: This work was supported by the National Natural Science Foundation of China (Grant No. 12074115) and the Science and Technology Innovation Program of Hunan Province (Grant No. 2023RC3176).

Corresponding Authors: Guofeng Xie, Wu-Xing Zhou
E-mail: gfxie@xtu.edu.cn;wuxingzhou@hnu.edu.cn

Cite this article:

Shi-Yi Li(李诗怡), Qian Liu(刘骞), Yu-Jia Zeng(曾育佳), Guofeng Xie(谢国锋), and Wu-Xing Zhou(周五星) Significant increase in thermal conductivity of cathode material LiFePO₄ by Na substitution：A machine learning interatomic potential-assisted investigation 2025 Chin. Phys. B 34 028201

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Significant increase in thermal conductivity of cathode material LiFePO4 by Na substitution：A machine learning interatomic potential-assisted investigation

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Significant increase in thermal conductivity of cathode material LiFePO₄ by Na substitution：A machine learning interatomic potential-assisted investigation