Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

authored by

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

Abstract

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for low-symmetry and nanoporous structures the computational cost quickly becomes very demanding. Moreover, the computational setups may yield nonphysical imaginary frequencies in the phonon dispersion curves, impeding the assessment of phononic properties and the dynamical stability of the considered system. Here, we compute phonon dispersion relations and examine the dynamical stability of a large ensemble of novel materials and compositions. We propose a fast and convenient alternative to DFT simulations which derived from machine-learning interatomic potentials passively trained over computationally efficient ab-initio molecular dynamics trajectories. Our results for diverse two-dimensional (2D) nanomaterials confirm that the proposed computational strategy can reproduce fundamental thermal properties in close agreement with those obtained via the DFT approach. The presented method offers a stable, efficient, and convenient solution for the examination of dynamical stability and exploring the phononic properties of low-symmetry and porous 2D materials.

Organisation(s)

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

External Organisation(s)

University of Stuttgart
Catalan Institution for Research and Advanced Studies (ICREA)
Tongji University
Skolkovo Innovation Center
Autonomous University of Barcelona (UAB)

Type

Article

Journal

Applied Materials Today

Volume

20

Publication date

09.2020

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Materials Science(all)

Electronic version(s)

https://doi.org/10.48550/arXiv.2005.04913 (Access: Open)
https://doi.org/10.1016/j.apmt.2020.100685 (Access: Closed)