| ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS |
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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 |
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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.
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Received: 30 April 2022
Revised: 09 September 2022
Accepted manuscript online: 15 September 2022
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PACS:
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44.10.+i
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(Heat conduction)
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63.20.kg
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(Phonon-phonon interactions)
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66.70.-f
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(Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)
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81.05.uf
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(Graphite)
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| Fund: X. G. acknowledges the support from the National Natural Science Foundation of China (Grant No. 51706134). |
Corresponding Authors:
Xiaokun Gu
E-mail: xiaokun.gu@sjtu.edu.cn
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Cite this article:
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 2023 Chin. Phys. B 32 064401
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