Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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International Journal of Heat and Mass Transfer, Volume 202
Abstract
Phosphorus has diverse chemical bonds, and even in its two-dimensional form, there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these structures, no efficient and accurate classical interatomic potential has been developed for them. In this paper, we develop an efficient machine-learned neuroevolution potential model for these allotropes and apply it to study thermal transport in them via extensive molecular dynamics (MD) simulations. Based on the homogeneous nonequilibrium MD method, the thermal conductivities are predicted to be 12.5±0.2 (Black-P in armchair direction), 78.4±0.4 (Black-P in zigzag direction), 128±3 (Blue-P), and 2.36±0.05 (Violet-P) Wm−1K−1. The underlying reasons for the significantly different thermal conductivity values in these allotropes are unraveled through spectral decomposition, phonon eigenmodes, and phonon participation ratio. Under external tensile strain, the thermal conductivityin black-P and violet-P are finite, while that in blue-P appears unbounded due to the linearization of the flexural phonon dispersion that increases the phonon mean free paths in the zero-frequency limit.Description
Funding Information: We thank Jin Zhang, Jianyang Wu, Xin Wu, Yanzhou Wang, and Zezhu Zeng for insightful discussions. P.Y. and Z.Z. acknowledge the supports from the National Key R&D Program of China (No. 2018YFB1502602) and the National Natural Science Foundation of China (Nos. 11932005 and 11772106 ). T.L. and J.X. acknowledge the support from the Research Grants Council of Hong Kong (Grant No. AoE/P-701/20). Z.F. acknowledges support from the National Natural Science Foundation of China (No. 11974059 ). T.A-N. has been supported in part by the Academy of Finland through its QTF Centre of Excellence program (No. 312298) and Technology Industries of Finland Centennial Foundation Future Makers grant. Publisher Copyright: © 2022 Elsevier Ltd
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Ying , P , Liang , T , Xu , K , Xu , J , Fan , Z , Ala-Nissila , T & Zhong , Z 2023 , ' Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential ' , International Journal of Heat and Mass Transfer , vol. 202 , 123681 . https://doi.org/10.1016/j.ijheatmasstransfer.2022.123681