Lattice thermal conductivity of 16 elemental metals from molecular dynamics simulations with a unified neuroevolution potential

TL;DR

This study uses molecular dynamics simulations with a new neuroevolution potential to accurately predict the lattice thermal conductivity of 16 elemental metals, offering a promising approach for complex alloy systems.

Contribution

The paper introduces the UNEP-v1 neuroevolution potential combined with HNEMD to accurately simulate phonon thermal transport in metals, outperforming traditional potentials.

Findings

HNEMD results agree with BTE for phonon-phonon scattering

UNEP-v1 model shows high accuracy in metals and alloys

Potential for studying complex high-entropy alloys

Abstract

Metals play a crucial role in heat management in electronic devices, such as integrated circuits, making it vital to understand heat transport in elementary metals and alloys. In this work, we systematically study phonon thermal transport in 16 metals using the efficient homogeneous nonequilibrium molecular dynamics (HNEMD) method and the recently developed unified neuroevolution potential version 1 (UNEP-v1) for 16 metals and their alloys. We compare our results with existing ones based on the Boltzmann transport equation (BTE) approach and find that our HNEMD results align well with BTE results obtained by considering phonon-phonon scattering only. By contrast, HNEMD results based on the conventional embedded-atom method potential show less satisfactory agreement with BTE ones. Given the high accuracy of the UNEP-v1 model demonstrated in various metal alloys, we anticipate that the HNEMD method combined with the UNEP-v1 model will be a promising tool for exploring phonon thermal transport properties in complex systems such as high-entropy alloys.