Thermal conductivity prediction by atomistic simulation methods: Recent advances and detailed comparison

XK Gu and ZY Fan and H Bao, JOURNAL OF APPLIED PHYSICS, 130, 210902 (2021).

DOI: 10.1063/5.0069175

Atomistic simulation methods, including anharmonic lattice dynamics combined with the Boltzmann transport equation, equilibrium and non- equilibrium molecular dynamics simulations, and Landauer formalism, are vital for the prediction of thermal conductivity and the understanding of nanoscale thermal transport mechanisms. However, for years, the simulation results using different methods, or even the same method with different simulation setups, lack consistency, leading to many arguments about the underlying physics and proper numerical treatments on these atomistic simulation methods. In this perspective, we review and discuss the recent advances in atomistic simulation methods to predict the thermal conductivity of solid materials. The underlying assumptions of these methods and their consequences on phonon transport properties are comprehensively examined. Using silicon and graphene as examples, we analyze the influence of higher-order phonon scatterings, finite-size effects, quantum effects, and numerical details on the thermal conductivity prediction and clarify how to fairly compare the results from different methods. This perspective concludes with suggestions on obtaining consistent thermal conductivity prediction of different material systems and also provides perspective on efficient and accurate simulations of thermal transport in more complex and realistic conditions.

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