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Issue 10, 2017
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Atomistic simulations of graphite etching at realistic time scales

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Abstract

Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe time-scale limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of ∼1020 m−2 s−1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed.

Graphical abstract: Atomistic simulations of graphite etching at realistic time scales

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Publication details

The article was received on 21 Jun 2017, accepted on 23 Aug 2017 and first published on 24 Aug 2017


Article type: Edge Article
DOI: 10.1039/C7SC02763J
Citation: Chem. Sci., 2017,8, 7160-7168
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    Atomistic simulations of graphite etching at realistic time scales

    D. U. B. Aussems, K. M. Bal, T. W. Morgan, M. C. M. van de Sanden and E. C. Neyts, Chem. Sci., 2017, 8, 7160
    DOI: 10.1039/C7SC02763J

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