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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2311.01099 |
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| _version_ | 1866916123074625536 |
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| author | Wang, Xiaonan Yang, Jinfeng Ying, Penghua Fan, Zheyong Zhang, Jin Sun, Huarui |
| author_facet | Wang, Xiaonan Yang, Jinfeng Ying, Penghua Fan, Zheyong Zhang, Jin Sun, Huarui |
| contents | The lattice thermal conductivity (LTC) of Ga$_2$O$_3$ 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 $β$-Ga$_2$O$_3$ and $κ$-Ga$_2$O$_3$, and apply them to perform homogeneous nonequilibrium molecular dynamics simulations to predict their LTCs. The LTC of $β$-Ga$_2$O$_3$ was determined to be 10.3 $\pm$ 0.2 W/(m K), 19.9 $\pm$ 0.2 W/(m K), and 12.6 $\pm$ 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 $κ$-Ga$_2$O$_3$ along [100], [010], and [001] to be 4.5 $\pm$ 0.0 W/(m K), 3.9 $\pm$ 0.0 W/(m K), and 4.0 $\pm$ 0.1 W/(m K), respectively, showing a nearly isotropic thermal transport property. The reduced LTC of $κ$-Ga$_2$O$_3$ versus $β$-Ga$_2$O$_3$ 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 $\sim T^{-1}$, whereas the $κ$ phase shows a weaker temperature dependence, ranging from $\sim T^{-0.5}$ to $\sim T^{-0.7}$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_01099 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Dissimilar thermal transport properties in $κ$-Ga$_2$O$_3$ and $β$-Ga$_2$O$_3$ revealed by machine-learning homogeneous nonequilibrium molecular dynamics simulations Wang, Xiaonan Yang, Jinfeng Ying, Penghua Fan, Zheyong Zhang, Jin Sun, Huarui Materials Science The lattice thermal conductivity (LTC) of Ga$_2$O$_3$ 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 $β$-Ga$_2$O$_3$ and $κ$-Ga$_2$O$_3$, and apply them to perform homogeneous nonequilibrium molecular dynamics simulations to predict their LTCs. The LTC of $β$-Ga$_2$O$_3$ was determined to be 10.3 $\pm$ 0.2 W/(m K), 19.9 $\pm$ 0.2 W/(m K), and 12.6 $\pm$ 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 $κ$-Ga$_2$O$_3$ along [100], [010], and [001] to be 4.5 $\pm$ 0.0 W/(m K), 3.9 $\pm$ 0.0 W/(m K), and 4.0 $\pm$ 0.1 W/(m K), respectively, showing a nearly isotropic thermal transport property. The reduced LTC of $κ$-Ga$_2$O$_3$ versus $β$-Ga$_2$O$_3$ 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 $\sim T^{-1}$, whereas the $κ$ phase shows a weaker temperature dependence, ranging from $\sim T^{-0.5}$ to $\sim T^{-0.7}$. |
| title | Dissimilar thermal transport properties in $κ$-Ga$_2$O$_3$ and $β$-Ga$_2$O$_3$ revealed by machine-learning homogeneous nonequilibrium molecular dynamics simulations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2311.01099 |