中国物理B ›› 2023, Vol. 32 ›› Issue (9): 96301-096301.doi: 10.1088/1674-1056/acdfc0

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Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide

Fu Wang(王甫)1, Yandong Sun(孙彦东)2, Yu Zou(邹宇)1, Ben Xu(徐贲)2, and Baoqin Fu(付宝勤)1,†   

  1. 1 Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China;
    2 Graduate School, China Academy of Engineering Physics, Beijing 100193, China
  • 收稿日期:2023-03-26 修回日期:2023-06-02 接受日期:2023-06-20 发布日期:2023-09-01
  • 通讯作者: Baoqin Fu E-mail:bqfu@scu.edu.cn
  • 基金资助:
    roject supported by Sichuan Science and Technology Program (Grant No. 2023NSFSC0044), the National Natural Science Foundation of China (Grant No. 51501119), and the Fundamental Research Funds for the Central Universities. The authors acknowledge that this study was also partially supported by the High-Performance Computing Center at Sichuan University.

Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide

Fu Wang(王甫)1, Yandong Sun(孙彦东)2, Yu Zou(邹宇)1, Ben Xu(徐贲)2, and Baoqin Fu(付宝勤)1,†   

  1. 1 Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China;
    2 Graduate School, China Academy of Engineering Physics, Beijing 100193, China
  • Received:2023-03-26 Revised:2023-06-02 Accepted:2023-06-20 Published:2023-09-01
  • Contact: Baoqin Fu E-mail:bqfu@scu.edu.cn
  • Supported by:
    roject supported by Sichuan Science and Technology Program (Grant No. 2023NSFSC0044), the National Natural Science Foundation of China (Grant No. 51501119), and the Fundamental Research Funds for the Central Universities. The authors acknowledge that this study was also partially supported by the High-Performance Computing Center at Sichuan University.

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摘要： Stacking faults (SFs) are often present in silicon carbide (SiC) and affect its thermal and heat-transport properties. However, it is unclear how SFs influence thermal transport. Using non-equilibrium molecular dynamics and lattice dynamics simulations, we studied phonon transport in SiC materials with an SF. Compared to perfect SiC materials, the SF can reduce thermal conductivity. This is caused by the additional interface thermal resistance (ITR) of SF, which is difficult to capture by the previous phenomenological models. By analyzing the spectral heat flux, we find that SF reduces the contribution of low-frequency (7.5 THz-12 THz) phonons to the heat flux, which can be attributed to SF reducing the phonon lifetime and group velocity, especially in the low-frequency range. The SF hinders phonon transport and results in an effective interface thermal resistance around the SF. Our results provide insight into the microscopic mechanism of the effect of defects on heat transport and have guiding significance for the regulation of the thermal conductivity of materials.

关键词: silicon carbide, stacking fault, thermal conductivity, interface thermal resistance, phonon transport, spectral heat flux

Abstract: Stacking faults (SFs) are often present in silicon carbide (SiC) and affect its thermal and heat-transport properties. However, it is unclear how SFs influence thermal transport. Using non-equilibrium molecular dynamics and lattice dynamics simulations, we studied phonon transport in SiC materials with an SF. Compared to perfect SiC materials, the SF can reduce thermal conductivity. This is caused by the additional interface thermal resistance (ITR) of SF, which is difficult to capture by the previous phenomenological models. By analyzing the spectral heat flux, we find that SF reduces the contribution of low-frequency (7.5 THz-12 THz) phonons to the heat flux, which can be attributed to SF reducing the phonon lifetime and group velocity, especially in the low-frequency range. The SF hinders phonon transport and results in an effective interface thermal resistance around the SF. Our results provide insight into the microscopic mechanism of the effect of defects on heat transport and have guiding significance for the regulation of the thermal conductivity of materials.

Key words: silicon carbide, stacking fault, thermal conductivity, interface thermal resistance, phonon transport, spectral heat flux

中图分类号:  (Phonon states and bands, normal modes, and phonon dispersion)

  • 63.20.D-
61.72.Nn (Stacking faults and other planar or extended defects) 51.20.+d (Viscosity, diffusion, and thermal conductivity)