research data . Audiovisual . 2017

Deposition of amorphous carbon at different energies modeled with GAP

Caro, Miguel A.;
Open Access
  • Published: 27 Dec 2017
  • Publisher: Zenodo
Abstract
These videos show the simulated deposition, one atom at a time, of amorphous carbon (a-C) films. The system is equilibrated to 300 K after each impact and before the next deposition event. Different deposition energies are simulated, from 1 eV to 100 eV. The atoms are deposited onto a preexisting diamond substrate, shown in the 60 eV video; after 2500 depositions at 60 eV, the generated a-C film is used as template to deposit all the other films. The interatomic interactions are modeled with the a-C GAP of Deringer and Csányi [Phys. Rev. B 95, 094203 (2017)] interfaced through LAMMPS [http://lammps.sandia.gov]. The visualization is carried out with VMD [http://www.ks.uiuc.edu/Research/vmd] using Axel Kohlmeyer's TopoTools [DOI: 10.5281/zenodo.545655]. For further information, refer to Phys. Rev. Lett. 120, 166101 (2018) and Phys. Rev. B 102, 174201 (2020). Funding from the Academy of Finland (grants 310574 and 285526) and computational resources from CSC [http://www.csc.fi] are acknowledged.
Subjects
free text keywords: molecular dynamics, amorphous carbon, machine learning, interatomic potentials, thin film growth
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Open Access
ZENODO
Audiovisual . 2017
Providers: ZENODO
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