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Impact scenarios in boron carbide: A computational study

Bell, RG; Sugden, IJ; Plant, DF; (2016) Impact scenarios in boron carbide: A computational study. Journal of Theoretical and Computational Chemistry , 15 (7) , Article 1650055. 10.1142/S0219633616500553. Green open access

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Abstract

The effect of radiative impacts on the structure of boron carbide has been studied by both classical and ab initio simulations. As a part of this study, a new forcefield was developed for use in studying boron carbide materials. Impact scenarios in boron carbide were simulated in order to investigate the exceptional resistance of this material, and other icosahedral boron solids, to high-energy impact events. It was observed that interstitial defects created by radiative impacts are likely to be quenched locally, utilizing the high substitutional disorder of chains and cages in the boron carbide structure, rather than via impacted atoms recombining with their vacated lattice site.

Type: Article
Title: Impact scenarios in boron carbide: A computational study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1142/S0219633616500553
Publisher version: http://doi.org/10.1142/S0219633616500553
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Boron carbide; radiation damage; molecular dynamics; DFT
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1524222
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