Thiemann, FL;
Rowe, P;
Muller, EA;
Michaelides, A;
(2020)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling.
Journal of Physical Chemistry C
, 124
(40)
pp. 22278-22290.
10.1021/acs.jpcc.0c05831.
Preview |
Text (accepted manuscript)
h_BN_Potential_revised_main_not_marked (1).pdf - Accepted Version Download (4MB) | Preview |
Preview |
Text (supplementary information)
h_BN_Potential_revised_SI_not_marked (1).pdf - Accepted Version Download (4MB) | Preview |
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].
| Type: | Article |
|---|---|
| Title: | Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpcc.0c05831 |
| Publisher version: | https://doi.org/10.1021/acs.jpcc.0c05831 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10136738 |
Archive Staff Only
 |
View Item |
