First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials

verfasst von

Bohayra Mortazavi, Mohammad Silani, Evgeny V. Podryabinkin, Timon Rabczuk, Xiaoying Zhuang, Alexander V. Shapeev

Abstract

Density functional theory calculations are robust tools to explore the mechanical properties of pristine structures at their ground state but become exceedingly expensive for large systems at finite temperatures. Classical molecular dynamics (CMD) simulations offer the possibility to study larger systems at elevated temperatures, but they require accurate interatomic potentials. Herein the authors propose the concept of first-principles multiscale modeling of mechanical properties, where ab initio level of accuracy is hierarchically bridged to explore the mechanical/failure response of macroscopic systems. It is demonstrated that machine-learning interatomic potentials (MLIPs) fitted to ab initio datasets play a pivotal role in achieving this goal. To practically illustrate this novel possibility, the mechanical/failure response of graphene/borophene coplanar heterostructures is examined. It is shown that MLIPs conveniently outperform popular CMD models for graphene and borophene and they can evaluate the mechanical properties of pristine and heterostructure phases at room temperature. Based on the information provided by the MLIP-based CMD, continuum models of heterostructures using the finite element method can be constructed. The study highlights that MLIPs were the missing block for conducting first-principles multiscale modeling, and their employment empowers a straightforward route to bridge ab initio level accuracy and flexibility to explore the mechanical/failure response of nanostructures at continuum scale.

Organisationseinheit(en)

PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
Institut für Photonik

Externe Organisation(en)

Isfahan University of Technology
Skolkovo Institute of Science and Technology
Tongji University

Typ

Artikel

Journal

Advanced materials

Band

33

ISSN

0935-9648

Publikationsdatum

02.09.2021

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Werkstoffwissenschaften (insg.), Werkstoffmechanik, Maschinenbau

Elektronische Version(en)

https://doi.org/10.1002/adma.202102807 (Zugang: Offen)