Machine learning boosted
abinitio
study of the thermal conductivity of Janus PtSTe van der Waals heterostructures
Lijun Pan,
Jesús Carrete,
Zhao Wang
et al.
Abstract:Calculating the thermal conductivity of heterostructures with multiple layers presents a significant challenge for state-of-the-art ab-initio methods. In this study we introduce an efficient neuralnetwork force field (NNFF) to explore the thermal transport characteristics of van der Waals heterostructures based on PtSTe, using both the phonon Boltzmann transport equation and molecular dynamics (MD) simulations. Besides demonstrating a remarkable level of agreement with both theoretical and experimental data, o… Show more
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