中国物理B ›› 2023, Vol. 32 ›› Issue (12): 128101-128101.doi: 10.1088/1674-1056/ace4b4

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Molecular dynamics study of thermal conductivities of cubic diamond, lonsdaleite, and nanotwinned diamond via machine-learned potential

Jia-Hao Xiong(熊佳豪)1,4,5,†, Zi-Jun Qi(戚梓俊)1,4,†, Kang Liang(梁康)1,2,4, Xiang Sun(孙祥)1,2,4, Zhan-Peng Sun(孙展鹏)1,4, Qi-Jun Wang(汪启军)1,4, Li-Wei Chen(陈黎玮)3, Gai Wu(吴改)1,2,4,‡, and Wei Shen(沈威)1,2,4,§   

  1. 1 The Institute of Technological Sciences, Wuhan University, Wuhan 430072, China;
    2 School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, China;
    3 Department of Mechanical Engineering, The University of Tokyo, Tokyo, 113-8656, Japan;
    4 Wuhan University Shenzhen Research Institute, Shenzhen 518057, China;
    5 Hongyi Honor College, Wuhan University, Wuhan 430072, China
  • 收稿日期:2023-05-05 修回日期:2023-06-25 接受日期:2023-07-06 出版日期:2023-11-14 发布日期:2023-11-27
  • 通讯作者: Gai Wu, Wei Shen E-mail:wugai1988@whu.edu.cn;wei_shen_@whu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos.62004141 and 52202045), the Fundamental Research Funds for the Central Universities, China (Grant Nos.2042022kf1028 and 2042023kf0112), the Knowledge Innovation Program of Wuhan-Shuguang, China (Grant Nos.2023010201020243 and 2023010201020255), the Natural Science Foundation of Hubei Province, China (Grant No.2022CFB606), and the Guangdong Basic and Applied Basic Research Fund: Guangdong--Shenzhen Joint Fund, China (Grant No.2020B1515120005).

Molecular dynamics study of thermal conductivities of cubic diamond, lonsdaleite, and nanotwinned diamond via machine-learned potential

Jia-Hao Xiong(熊佳豪)1,4,5,†, Zi-Jun Qi(戚梓俊)1,4,†, Kang Liang(梁康)1,2,4, Xiang Sun(孙祥)1,2,4, Zhan-Peng Sun(孙展鹏)1,4, Qi-Jun Wang(汪启军)1,4, Li-Wei Chen(陈黎玮)3, Gai Wu(吴改)1,2,4,‡, and Wei Shen(沈威)1,2,4,§   

  1. 1 The Institute of Technological Sciences, Wuhan University, Wuhan 430072, China;
    2 School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, China;
    3 Department of Mechanical Engineering, The University of Tokyo, Tokyo, 113-8656, Japan;
    4 Wuhan University Shenzhen Research Institute, Shenzhen 518057, China;
    5 Hongyi Honor College, Wuhan University, Wuhan 430072, China
  • Received:2023-05-05 Revised:2023-06-25 Accepted:2023-07-06 Online:2023-11-14 Published:2023-11-27
  • Contact: Gai Wu, Wei Shen E-mail:wugai1988@whu.edu.cn;wei_shen_@whu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos.62004141 and 52202045), the Fundamental Research Funds for the Central Universities, China (Grant Nos.2042022kf1028 and 2042023kf0112), the Knowledge Innovation Program of Wuhan-Shuguang, China (Grant Nos.2023010201020243 and 2023010201020255), the Natural Science Foundation of Hubei Province, China (Grant No.2022CFB606), and the Guangdong Basic and Applied Basic Research Fund: Guangdong--Shenzhen Joint Fund, China (Grant No.2020B1515120005).

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摘要： Diamond is a wide-bandgap semiconductor with a variety of crystal configurations, and has the potential applications in the field of high-frequency, radiation-hardened, and high-power devices. There are several important polytypes of diamonds, such as cubic diamond, lonsdaleite, and nanotwinned diamond (NTD). The thermal conductivities of semiconductors in high-power devices at different temperatures should be calculated. However, there has been no reports about thermal conductivities of cubic diamond and its polytypes both efficiently and accurately based on molecular dynamics (MD). Here, using interatomic potential of neural networks can provide obvious advantages. For example, comparing with the use of density functional theory (DFT), the calculation time is reduced, while maintaining high accuracy in predicting the thermal conductivities of the above-mentioned three diamond polytypes. Based on the neuroevolution potential (NEP), the thermal conductivities of cubic diamond, lonsdaleite, and NTD at 300 K are respectively 2507.3 W·m-1·K-1, 1557.2 W·m-1·K-1, and 985.6 W·m-1·K-1, which are higher than the calculation results based on Tersoff-1989 potential (1508 W·m-1·K-1, 1178 W·m-1·K-1, and 794 W·m-1·K-1, respectively). The thermal conductivities of cubic diamond and lonsdaleite, obtained by using the NEP, are closer to the experimental data or DFT data than those from Tersoff-potential. The molecular dynamics simulations are performed by using NEP to calculate the phonon dispersions, in order to explain the possible reasons for discrepancies among the cubic diamond, lonsdaleite, and NTD. In this work, we propose a scheme to predict the thermal conductivity of cubic diamond, lonsdaleite, and NTD precisely and efficiently, and explain the differences in thermal conductivity among cubic diamond, lonsdaleite, and NTD.

关键词: diamond, neuroevolution potential, molecular dynamics, thermal conductivity, phonon transport

Abstract: Diamond is a wide-bandgap semiconductor with a variety of crystal configurations, and has the potential applications in the field of high-frequency, radiation-hardened, and high-power devices. There are several important polytypes of diamonds, such as cubic diamond, lonsdaleite, and nanotwinned diamond (NTD). The thermal conductivities of semiconductors in high-power devices at different temperatures should be calculated. However, there has been no reports about thermal conductivities of cubic diamond and its polytypes both efficiently and accurately based on molecular dynamics (MD). Here, using interatomic potential of neural networks can provide obvious advantages. For example, comparing with the use of density functional theory (DFT), the calculation time is reduced, while maintaining high accuracy in predicting the thermal conductivities of the above-mentioned three diamond polytypes. Based on the neuroevolution potential (NEP), the thermal conductivities of cubic diamond, lonsdaleite, and NTD at 300 K are respectively 2507.3 W·m-1·K-1, 1557.2 W·m-1·K-1, and 985.6 W·m-1·K-1, which are higher than the calculation results based on Tersoff-1989 potential (1508 W·m-1·K-1, 1178 W·m-1·K-1, and 794 W·m-1·K-1, respectively). The thermal conductivities of cubic diamond and lonsdaleite, obtained by using the NEP, are closer to the experimental data or DFT data than those from Tersoff-potential. The molecular dynamics simulations are performed by using NEP to calculate the phonon dispersions, in order to explain the possible reasons for discrepancies among the cubic diamond, lonsdaleite, and NTD. In this work, we propose a scheme to predict the thermal conductivity of cubic diamond, lonsdaleite, and NTD precisely and efficiently, and explain the differences in thermal conductivity among cubic diamond, lonsdaleite, and NTD.

Key words: diamond, neuroevolution potential, molecular dynamics, thermal conductivity, phonon transport

中图分类号:  (Diamond)

  • 81.05.ug
02.70.Ns (Molecular dynamics and particle methods) 65.40.-b (Thermal properties of crystalline solids) 63.20.D- (Phonon states and bands, normal modes, and phonon dispersion)