A machine learning potential for hexagonal boron nitride applied to thermally and mechanically induced rippling
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Accepted version
Supporting information
Author(s)
Thiemann, Fabian
Rowe, Patrick
Muller, Erich
Michaelides, Angelos
Type
Journal Article
Abstract
We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density functional theory (DFT) simulations and is capable of treating bulk and multilayer hBN as well as nanotubes of arbitrary chirality. The developed force field faithfully reproduces the potential energy surface predicted by DFT while improving the efficiency by several orders of magnitude. We test our potential by comparing formation energies, geometrical properties, phonon dispersion spectra, and mechanical properties with respect to benchmark DFT calculations and experiments. In addition, we use our model and a recently developed graphene-GAP to analyze and compare thermally and mechanically induced rippling in large scale two-dimensional (2D) hBN and graphene. Both materials show almost identical scaling behavior with an exponent of η ≈ 0.85 for the height fluctuations agreeing well with the theory of flexible membranes. On the basis of its lower resistance to bending, however, hBN experiences slightly larger out-of-plane deviations both at zero and finite applied external strain. Upon compression, a phase transition from incoherent ripple motion to soliton-ripples is observed for both materials. Our potential is freely available online at [http://www.libatoms.org].
Date Issued
2020-10-08
Date Acceptance
2020-09-14
Citation
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 2020, 124 (40), pp.22278-22290
ISSN
1932-7447
Publisher
American Chemical Society
Start Page
22278
End Page
22290
Journal / Book Title
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
Volume
124
Issue
40
Copyright Statement
© 2020 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/toc/jpccck/124/40
Subjects
Physical Chemistry
03 Chemical Sciences
09 Engineering
10 Technology
Publication Status
Published
Date Publish Online
2020-09-14