HU Ke; SUN Qianhui; WANG Yan; HU Cuie; ZENG Zhaoyi; CHEN Jun

doi:10.7498/aps.74.20250619

Abstract

Through first-principles calculations based on density functional theory (DFT) and the Boltzmann transport equation (BTE), the thermal transport properties of α-uranium under high pressure are investigated. In order to investigate the effects of pressure on the phonon dispersion relations and thermal conductivity of α-U, the phonon dispersion relations and lattice thermal conductivity at different pressures are obtained using a 4×4×4 supercell. First, for the calculation of electronic thermal conductivity, the ratio of thermal conductivity to relaxation time is calculated from the Boltzmann transport equation. Then, the relaxation time is calculated using deformation potential energy theory, relaxation time approximation, and effective mass approximation method derived from DFT band structure. Finally, the electronic thermal conductivity is obtained through the Wiedemann-Franz law. The calculation results indicate that α-U remains dynamically stable under a pressure of 80 GPa. The thermal conductivity of α-U exhibits a typical “V”-shaped temperature dependence: at low temperatures, phonon thermal conductivity dominates and decreases with the increase of temperature; at high temperatures, the electronic thermal conductivity becomes more significant and increases with temperature increasing. The combined effect of phonon thermal conductivity and electron thermal conductivity results in the total thermal conductivity reaching its minimum value at a temperature of approximately 160 K. When the temperature is 300 K, the thermal conductivity of α-U at 0 GPa is 25.11 W/(m·K), and increases to 250.75 W/(m·K) at 80 GPa as pressure increases. This result clearly indicates that an increase in pressure significantly enhances thermal conductivity. The calculation results also highlight the influences of pressure on phonon group velocity, phonon lifetime, and electron phonon interactions, all of which promote an increase in thermal conductivity. These findings provide a comprehensive understanding of the thermal conductivity of α-U depending on temperature and pressure and offer valuable insights into potential applications in extreme environments.

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Corresponding author: ZENG Zhaoyi, zhaoyizeng@126.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12072044).

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方法	a/Å	b/Å	c/Å	V/(Å³·atom^–1)	B₀/GPa	$ B_0' $
本文	2.809	5.798	4.909	19.99	146.2	4.97
计算值^[6]	2.803	5.872	4.905	20.18	141.6	4.83
实验值^[38]	2.836	5.866	4.935	20.52	135.5	3.80

DownLoad: CSV

		0 GPa	20 GPa	40 GPa	60 GPa	80 GPa
[100]	LA	27.117	31.438	35.331	39.011	43.929
	TA₁	17.936	19.167	21.691	22.338	22.826
	TA₂	17.471	17.942	19.273	20.341	20.529
[010]	LA	20.052	22.916	26.307	26.954	29.422
	TA₁	16.761	17.295	19.731	20.636	21.069
	TA₂	12.026	13.935	17.402	18.338	19.317
[001]	LA	23.129	29.177	34.213	37.737	42.609
	TA₁	17.239	18.526	20.391	21.735	22.445
	TA₂	12.102	15.813	17.534	18.767	19.462

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Vol. 74, Issue 17 - 2025-09-05

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