Rowe, P;
Deringer, VL;
Gasparotto, P;
Csányi, G;
Michaelides, A;
(2020)
An accurate and transferable machine learning potential for carbon.
The Journal of Chemical Physics
, 153
(3)
, Article 034702. 10.1063/5.0005084.
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Abstract
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. We combine structural databases for amorphous carbon and graphene, which we extend substantially by adding suitable configurations, for example, for defects in graphene and other nanostructures. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. Dispersion interactions, which are crucial to describe multilayer carbonaceous materials, are therefore implicitly included. We additionally account for long-range dispersion interactions using a semianalytical two-body term and show that an improved model can be obtained through an optimization of the many-body smooth overlap of atomic positions descriptor. We rigorously test the potential on lattice parameters, bond lengths, formation energies, and phonon dispersions of numerous carbon allotropes. We compare the formation energies of an extensive set of defect structures, surfaces, and surface reconstructions to DFT reference calculations. The present work demonstrates the ability to combine, in the same ML model, the previously attained flexibility required for amorphous carbon [V. L. Deringer and G. Csányi, Phys. Rev. B 95, 094203 (2017)] with the high numerical accuracy necessary for crystalline graphene [Rowe et al., Phys. Rev. B 97, 054303 (2018)], thereby providing an interatomic potential that will be applicable to a wide range of applications concerning diverse forms of bulk and nanostructured carbon.
| Type: | Article |
|---|---|
| Title: | An accurate and transferable machine learning potential for carbon |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0005084 |
| Publisher version: | https://doi.org/10.1063/5.0005084 |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Machine learning, Ab-initio methods, Graphene, Interatomic potentials, Chemical elements, Phonons, Amorphous materials, Crystal lattices, Carbon based materials, Atomistic simulations |
| 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-pp.ucl.ac.uk/id/eprint/10104458 |
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