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Origin nd growth in cardboard

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Answered by candy93
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cs simulations based on a machine-learned interatomic potential trained from density-functional theory data. For the first time, the high
s
p
3
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
s
p
3
content. We show that pressure waves lead to bond rearrangement away from the impact site of the incident ion, and high
s
p
3
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)
Research Areas
ElasticityGrowthMicrostructureRoughnessStructural properties
Physical Systems
Carbon-based materials
Condensed Matter & Materials Physics
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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
*[email protected]
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Vol. 120, Iss. 16 — 20 April 2018

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