An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite

doi:10.1088/1674-1056/ac9223

中国物理B ›› 2023, Vol. 32 ›› Issue (6): 64401-064401.doi: 10.1088/1674-1056/ac9223

An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite

Chengye Li(李承业)¹, Changying Zhao(赵长颖)^1,2, and Xiaokun Gu(顾骁坤)^2,†

1 China-UK Low Carbon College, Shanghai Jiao Tong University, Shanghai 200240, China;
2 School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

收稿日期:2022-04-30 修回日期:2022-09-09 接受日期:2022-09-15 出版日期:2023-05-17 发布日期:2023-05-29
通讯作者: Xiaokun Gu E-mail:xiaokun.gu@sjtu.edu.cn
基金资助:
X. G. acknowledges the support from the National Natural Science Foundation of China (Grant No. 51706134).

An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite

Chengye Li(李承业)¹, Changying Zhao(赵长颖)^1,2, and Xiaokun Gu(顾骁坤)^2,†

1 China-UK Low Carbon College, Shanghai Jiao Tong University, Shanghai 200240, China;
2 School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

Received:2022-04-30 Revised:2022-09-09 Accepted:2022-09-15 Online:2023-05-17 Published:2023-05-29
Contact: Xiaokun Gu E-mail:xiaokun.gu@sjtu.edu.cn
Supported by:
X. G. acknowledges the support from the National Natural Science Foundation of China (Grant No. 51706134).

摘要/Abstract

摘要： We propose an optimized scheme to determine the smearing parameter in the Gaussian function that is used to replace the Dirac δ function in the first Brillouin zone sampling. The broadening width is derived by analyzing the difference of the results from the phase-space method and Gaussian broadening method. As a demonstration, using the present approach, we investigate the phonon transport in a typical layered material, graphite. Our scheme is benchmarked by comparing with other zone sampling methods. Both the three-phonon phonon scattering rates and thermal conductivity are consistent with the prediction from the widely used tetrahedron method and adaptive broadening method. The computational efficiency of our scheme is more than one order of magnitude higher than the two other methods. Furthermore, the effect of four-phonon scattering in phonon transport in graphite is also investigated. It is found that four-phonon scattering reduces the through-plane thermal conductivity by 10%. Our methods could be a reference for the prediction of thermal conductivity of anisotropic material in the future.

关键词: graphite, thermal conductivity, phonon transport, Boltzmann transport equation

Abstract: We propose an optimized scheme to determine the smearing parameter in the Gaussian function that is used to replace the Dirac δ function in the first Brillouin zone sampling. The broadening width is derived by analyzing the difference of the results from the phase-space method and Gaussian broadening method. As a demonstration, using the present approach, we investigate the phonon transport in a typical layered material, graphite. Our scheme is benchmarked by comparing with other zone sampling methods. Both the three-phonon phonon scattering rates and thermal conductivity are consistent with the prediction from the widely used tetrahedron method and adaptive broadening method. The computational efficiency of our scheme is more than one order of magnitude higher than the two other methods. Furthermore, the effect of four-phonon scattering in phonon transport in graphite is also investigated. It is found that four-phonon scattering reduces the through-plane thermal conductivity by 10%. Our methods could be a reference for the prediction of thermal conductivity of anisotropic material in the future.

Key words: graphite, thermal conductivity, phonon transport, Boltzmann transport equation

中图分类号: (Heat conduction)

44.10.+i

63.20.kg (Phonon-phonon interactions) 66.70.-f (Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves) 81.05.uf (Graphite)

Chengye Li(李承业), Changying Zhao(赵长颖), and Xiaokun Gu(顾骁坤). An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite[J]. 中国物理B, 2023, 32(6): 64401-064401.

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An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite

An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite

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