2020/06/24 by Patrick Rowe, Volker L. Deringer, Volker L Deringer +3 · 275 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Advanced Electron Microscopy Techniques and Applications #Advanced Physical and Chemical Molecular Interactions #Amorphous solid #Carbon fibers #Crystal structure prediction #Density functional theory #Dispersion (optics) #Gaussian #Graphene #Interatomic potential #Machine Learning in Materials Science #Phonon #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1063/5.0005084
published in The Journal of Chemical Physics 153(3), 034702 (American Institute of Physics) · The following article has been accepted by The Journal of Chemical Physics. After it is published, it will be found at https://publishing.aip.org/resources/librarians/products/journals/
arxiv created 2020/06/24 · openalex created_date 2020/07/02 · openalex publication_date 2020/07/15 · arxiv updated 2020/08/26 · openalex updated_date 2026/08/06
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.