Papers › Dissimilar thermal transport properties in κ-Ga₂O₃ and β-Ga₂O₃ revealed by...
Dissimilar thermal transport properties in κ-Ga₂O₃ and β-Ga₂O₃ revealed by machine-learning homogeneous nonequilibrium molecular dynamics simulations
Xiaonan Wang, Jinfeng Yang, Penghua Ying, Zheyong Fan, Jin Zhang, Huarui Sun
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The lattice thermal conductivity (LTC) of Ga₂O₃ is an important property due to the challenge in the thermal management of high-power devices. We develop machine-learned neuroevolution potentials for single-crystalline β-Ga₂O₃ and κ-Ga₂O₃, and apply them to perform homogeneous nonequilibrium molecular dynamics simulations to predict their LTCs. The LTC of β-Ga₂O₃ was determined to be 10.3 ± 0.2 W/(m K), 19.9 ± 0.2 W/(m K), and 12.6 ± 0.2 W/(m K) along [100], [010], and [001], respectively, aligning with previous experimental measurements. For the first time, we predict the LTC of κ-Ga₂O₃ along [100], [010], and [001] to be 4.5 ± 0.0 W/(m K), 3.9 ± 0.0 W/(m K), and 4.0 ± 0.1 W/(m K), respectively, showing a nearly isotropic thermal transport property. The reduced LTC of κ-Ga₂O₃ versus β-Ga₂O₃ stems from its restricted low-frequency phonons up to 5 THz. Furthermore, we find that the β phase exhibits a typical temperature dependence slightly stronger than ∼T⁻¹, whereas the κ phase shows a weaker temperature dependence, ranging from ∼T^(-0.5) to ∼T^(-0.7).
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