Atomistic simulations of graphite etching at realistic time scales† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02763j Click here for additional data file
| العنوان: | Atomistic simulations of graphite etching at realistic time scales† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02763j Click here for additional data file |
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| المؤلفون: | Aussems, D. U. B., Bal, K. M., Morgan, T. W., van de Sanden, M. C. M., Neyts, E. C. |
| المصدر: | Chemical Science |
| بيانات النشر: | Royal Society of Chemistry, 2017. |
| سنة النشر: | 2017 |
| مصطلحات موضوعية: | Chemistry, Nuclear Experiment, Computer Science::Databases |
| الوصف: | We demonstrate that long time-scale events in atomistic ion-surface bombardment simulations can be essential and need to be accounted for. 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. |
| اللغة: | English |
| تدمد: | 2041-6539 2041-6520 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=pmid________::ffbbeb6b3e8d04139095acf3e137fe15Test http://europepmc.org/articles/PMC5635421Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.pmid..........ffbbeb6b3e8d04139095acf3e137fe15 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20416539 20416520 |
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