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

verfasst von: 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.
Organisationseinheit(en): PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
Institut für Kontinuumsmechanik
Externe Organisation(en): Universität Stuttgart
Institució Catalana de Recerca i Estudis Avançats (ICREA)
Tongji University
Skolkovo Innovation Center
Universidad Autónoma de Barcelona (UAB)
Typ: Artikel
Journal: Applied Materials Today
Band: 20
Publikationsdatum: 09.2020
Publikationsstatus: Veröffentlicht
Peer-reviewed: Ja
ASJC Scopus Sachgebiete: Allgemeine Materialwissenschaften
Elektronische Version(en): https://doi.org/10.48550/arXiv.2005.04913 (Zugang: Offen)
https://doi.org/10.1016/j.apmt.2020.100685 (Zugang: Geschlossen)
: Details im Forschungsportal „Research@Leibniz University“

BibTeX

@article{ad2a3c2cb7cc4351ac76385ab2f54bf5,
title = "Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials",
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.",
keywords = "2D materials, Interatomic potentials, Machine-learning, Phononic properties",
author = "Bohayra Mortazavi and Novikov, {Ivan S.} and Podryabinkin, {Evgeny V.} and Stephan Roche and Timon Rabczuk and Shapeev, {Alexander V.} and Xiaoying Zhuang",
note = "Funding Information: All of the sources of funding for the work described in this publication are acknowledged below: B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). E.V.P, I.S.N., and A.V.S. were supported by the Russian Science Foundation (Grant No 18-13-00479). ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. SEV-2017-0706) and funded by the CERCA Programme/Generalitat de CatalunyaB.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). E.V.P, I.S.N. and A.V.S. were supported by the Russian Science Foundation (Grant No 18-13-00479). ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. SEV-2017-0706) and funded by the CERCA Programme/Generalitat de Catalunya.",
year = "2020",
month = sep,
doi = "10.48550/arXiv.2005.04913",
language = "English",
volume = "20",
journal = "Applied Materials Today",
publisher = "Elsevier BV",
}