Insight into the effect of force error on the thermal conductivity from machine-learned potentials

Abstract

Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and remains to be fully understood. Here, we employ MLP-driven molecular dynamics (MD) and anharmonic lattice dynamics (LD) to systematically investigate how the calculated thermal conductivity varies with the force errors, using boron arsenide as a prototypical material. We consistently observe an underestimation of thermal conductivity in MD simulations with three different MLPs including the neuroevolution potential, deep potential, and moment tensor potential. We provide a robust extrapolation scheme based on controlled force noises via the Langevin thermostat to correct this underestimation. The corrected results achieve a good agreement with previous experimental measurement from 200 K to 600 K. In contrast, the thermal conductivity values from LD calculations with MLPs readily align with the experimental data, which is attributed to the much smaller effects of the force errors on the force-constant calculations.