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Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon

Miguel A. Caro, Volker L. Deringer, Jari Koskinen, Tomi Laurila, and Gábor Csányi
Phys. Rev. Lett. 120, 166101 – Published 18 April 2018
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Abstract

We study the deposition of tetrahedral amorphous carbon (ta-C) films from molecular dynamics simulations based on a machine-learned interatomic potential trained from density-functional theory data. For the first time, the high sp3 fractions in excess of 85% observed experimentally are reproduced by means of computational simulation, and the deposition energy dependence of the film’s characteristics is also accurately described. High confidence in the potential and direct access to the atomic interactions allow us to infer the microscopic growth mechanism in this material. While the widespread view is that ta-C grows by “subplantation,” we show that the so-called “peening” model is actually the dominant mechanism responsible for the high sp3 content. We show that pressure waves lead to bond rearrangement away from the impact site of the incident ion, and high sp3 fractions arise from a delicate balance of transitions between three- and fourfold coordinated carbon atoms. These results open the door for a microscopic understanding of carbon nanostructure formation with an unprecedented level of predictive power.

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  • Received 29 December 2017

DOI:https://doi.org/10.1103/PhysRevLett.120.166101

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Synopsis

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How Diamond-Like Carbon Films Grow

Published 18 April 2018

Machine-learning-based molecular dynamics simulations explain the growth mechanism of diamond-like amorphous carbon films.

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Authors & Affiliations

Miguel A. Caro1,2,*, Volker L. Deringer3,4, Jari Koskinen5, Tomi Laurila1, and Gábor Csányi3

  • 1Department of Electrical Engineering and Automation, Aalto University, Espoo 02150, Finland
  • 2Department of Applied Physics, Aalto University, Espoo 02150, Finland
  • 3Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, United Kingdom
  • 4Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
  • 5Department of Chemistry and Materials Science, Aalto University, Espoo 02150, Finland

  • *mcaroba@gmail.com

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Issue

Vol. 120, Iss. 16 — 20 April 2018

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