Researchers from the University of Science and Technology of China, led by Professor Jun Huang, have recently published a study in the journal Nature Communications that sheds light on the thermal properties of a promising anode material for lithium-ion batteries. The team, including Lin Zhang, Wen Liu, and Mingquan He, combined experimental measurements with theoretical modeling to investigate the lattice dynamics and heat transport in layered perovskite lithium yttrium titanate (LiYTiO4).
Lithium yttrium titanate (LiYTiO4) has emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries. However, its lattice dynamics and thermal transport properties have remained poorly understood, limiting a complete evaluation of its practical potential. The researchers employed a neural evolution potential (NEP)-based framework that integrates the temperature-dependent effective potential method with the Wigner thermal transport (WTT) formalism. This approach allowed them to explicitly include both diagonal and off-diagonal terms of the heat-flux operator, providing a comprehensive understanding of the material’s thermal properties.
Zero-temperature phonon calculations revealed dynamical instabilities associated with the rotation of TiO6 octahedra. These instabilities are stabilized at finite temperatures through anharmonic renormalization, a process that takes into account the complex interactions between atoms in the crystal lattice. Using the WTT approach, the researchers predicted a room-temperature lattice thermal conductivity of 3.8 Wm-1K-1, averaged over all crystal orientations. This value is in close agreement with the measured value of 3.2 ± 0.08 Wm-1K-1 for polycrystalline samples, validating the accuracy of their computational model.
To further examine the influence of ionic motion on high-temperature thermal transport, the researchers computed the lattice thermal conductivity using a Green-Kubo equilibrium molecular dynamics approach based on the same NEP. The results were consistent with both experimental measurements and WTT predictions, confirming the negligible role of Li-ion mobility in heat conduction. The study highlights the ultralow thermal conductivity of LiYTiO4 as a key limitation for its practical application in lithium-ion batteries.
The researchers’ findings establish a reliable computational framework for studying thermal properties in battery materials. This framework can be applied to other materials to optimize their thermal properties and improve their performance in energy storage devices. As the demand for high-performance, low-cost batteries continues to grow, understanding and controlling the thermal properties of battery materials will be crucial for developing next-generation energy storage technologies.
The research was published in the journal Nature Communications, providing a valuable contribution to the field of energy storage and materials science. The study’s findings offer practical insights for the energy industry, particularly in the development of advanced lithium-ion batteries with improved thermal management and performance.
This article is based on research available at arXiv.