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Atomistic simulations of graphite etching at realistic time scales
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, howev...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Royal Society of Chemistry
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5635421/ https://www.ncbi.nlm.nih.gov/pubmed/29081947 http://dx.doi.org/10.1039/c7sc02763j |
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author | Aussems, D. U. B. Bal, K. M. Morgan, T. W. van de Sanden, M. C. M. Neyts, E. C. |
author_facet | Aussems, D. U. B. Bal, K. M. Morgan, T. W. van de Sanden, M. C. M. Neyts, E. C. |
author_sort | Aussems, D. U. B. |
collection | PubMed |
description | 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 ∼10(20) 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. |
format | Online Article Text |
id | pubmed-5635421 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-56354212017-10-27 Atomistic simulations of graphite etching at realistic time scales Aussems, D. U. B. Bal, K. M. Morgan, T. W. van de Sanden, M. C. M. Neyts, E. C. Chem Sci Chemistry 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 ∼10(20) 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. Royal Society of Chemistry 2017-10-01 2017-08-24 /pmc/articles/PMC5635421/ /pubmed/29081947 http://dx.doi.org/10.1039/c7sc02763j Text en This journal is © The Royal Society of Chemistry 2017 http://creativecommons.org/licenses/by/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution 3.0 Unported License (http://creativecommons.org/licenses/by/3.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Chemistry Aussems, D. U. B. Bal, K. M. Morgan, T. W. van de Sanden, M. C. M. Neyts, E. C. Atomistic simulations of graphite etching at realistic time scales |
title | Atomistic simulations of graphite etching at realistic time scales
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title_full | Atomistic simulations of graphite etching at realistic time scales
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title_fullStr | Atomistic simulations of graphite etching at realistic time scales
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title_full_unstemmed | Atomistic simulations of graphite etching at realistic time scales
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title_short | Atomistic simulations of graphite etching at realistic time scales
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title_sort | atomistic simulations of graphite etching at realistic time scales |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5635421/ https://www.ncbi.nlm.nih.gov/pubmed/29081947 http://dx.doi.org/10.1039/c7sc02763j |
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