Thermal conductivity of shockedLiF crystal via first-principles investigation 冲击加载下氟化锂晶体热导率的第一性原理研究

Yang，Chen1; Wang，Yan2; Chen，Nandi1; Yu，Baishu1; Zeng，Zhaoyi1; Liu，Xun3

2022-09-30

10.3969/j.issn.1001-9731.2022.09.025

功能材料   Impact Factor & Quartile

1001-9731

Based on first principles lattice vibration method, we investigate phonon dispersion relation of LiF under high pressure. The phonon dispersion curves of LiF agree well with the experiments. The Hugoniot equation of state and elastic constants of LiF are also obtained successfully. From the elastic constant, we calculate the Hugoniot acoustic velocities. The calculated results show the crystal structure of lithium fluoride remains stable within the calculated pressure and temperature range. The lattice thermal conductivity of LiF is accurately computed at 100 GPa, 2000 K from a first-principles theoretical approach based on an iterative solution of the Boltz-mann transport equation. The lattice thermal conductivity of lithium fluoride crystal along Hugoniot line is predicted. The results provide important reference data for shock wave temperature measurement.

first principles high pressure thermal conductivity LiF the Hugoniot equation of state

Chinese

Others

2-s2.0-85140579504

Scopus

1.College of Physics and Electronic Engineering,Chongqing Normal University,Chongqing,400047,China
2.School of Science,Southern University of Science and Technology,Shenzhen,518055,China
3.School of Science,Wuhan University of Technology,Wuhan,430070,China

Yang，Chen,Wang，Yan,Chen，Nandi,等. Thermal conductivity of shockedLiF crystal via first-principles investigation 冲击加载下氟化锂晶体热导率的第一性原理研究[J]. 功能材料,2022,53(9):9175-9180.

Yang，Chen,Wang，Yan,Chen，Nandi,Yu，Baishu,Zeng，Zhaoyi,&Liu，Xun.(2022).Thermal conductivity of shockedLiF crystal via first-principles investigation 冲击加载下氟化锂晶体热导率的第一性原理研究.功能材料,53(9),9175-9180.

Yang，Chen,et al."Thermal conductivity of shockedLiF crystal via first-principles investigation 冲击加载下氟化锂晶体热导率的第一性原理研究".功能材料 53.9(2022):9175-9180.