Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials

A MTP/ShengBTE solution

authored by

Bohayra Mortazavi, Evgeny V. Podryabinkin, Ivan S. Novikov, Timon Rabczuk, Xiaoying Zhuang, Alexander V. Shapeev

Abstract

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal conductivity is associated with diverse sources of uncertainty. As a viable alternative to experiment, the combination of density functional theory (DFT) simulations and the solution of Boltzmann transport equation is currently considered as the most trusted approach to examine thermal conductivity. The main bottleneck of the aforementioned method is to acquire the anharmonic interatomic force constants using the computationally demanding DFT calculations. In this work we propose a substantially accelerated approach for the evaluation of anharmonic interatomic force constants via employing machine-learning interatomic potentials (MLIPs) trained over short ab initio molecular dynamics trajectories. The remarkable accuracy of the proposed accelerated method is confirmed by comparing the estimated thermal conductivities of several bulk and two-dimensional materials with those computed by the full-DFT approach. The MLIP-based method proposed in this study can be employed as a standard tool, which would substantially accelerate and facilitate the estimation of lattice thermal conductivity in comparison with the commonly used full-DFT solution.

Organisation(s)

PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines
Institute of Photonics

External Organisation(s)

Skolkovo Institute of Science and Technology
University of Stuttgart
Ton Duc Thang University

Type

Article

Journal

Computer physics communications

Volume

258

ISSN

0010-4655

Publication date

01.2021

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Hardware and Architecture, Physics and Astronomy(all)

Electronic version(s)

https://doi.org/10.1016/j.cpc.2020.107583 (Access: Closed)