Four-phonon scattering significantly reduces the predicted lattice thermal conductivity in penta-graphene: A machine learning-assisted investigation
Computational Materials Science(2023)
Abstract
•Machine learning potential (MLP) with high accuracy is trained for 2D PG.•Intrinsic thermal conductivity (298–45 Wm−1K−1, 300–900 K) of 2D PG is obtained by considering the three-phonon and four-phonon scatterings.•Four-phonon scattering plays a significant role in reducing the thermal conductivity of PG.•The contribution of diffusive modes to the thermal conduction of PG is negligible.
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Key words
Penta-graphene,Phonon thermal transport,Four-phonon scattering,Machine learning potential
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