Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

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dc.creatorYazyev, Oleg V.
dc.creatorTavernelli, Ivano
dc.creatorRothlisberger, Ursula
dc.creatorHelm, Lothar
dc.date2007-03-25
dc.date.accessioned2026-07-07T07:53:46Z
dc.date.available2026-07-07T07:53:46Z
dc.descriptionUnderstanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic study of the non-equilibrium processes of radiation damage in graphite. Our study reveals a rich variety of defect structures (vacancies, interstitials, intimate interstitial-vacancy pairs, and in-plane topological defects) with formation energies of 5--15 eV. We clarify the mechanisms underlying their creation and find unexpected preferences for particular structures. Possibilities of controlled defect-assisted engineering of nanostructures are analyzed. In particular, we conclude that the selective creation of two distinct low-energy intimate Frenkel pair defects can be achieved by using a 90--110 keV electron beam irradiation.
dc.description5 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0703655
dc.identifierhttp://arxiv.org/abs/cond-mat/0703655
dc.identifierPhys. Rev. B 75, 115418 (2007)
dc.identifierdoi:10.1103/PhysRevB.75.115418
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/126345
dc.subjectMaterials Science
dc.subjectDisordered Systems and Neural Networks
dc.titleEarly stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study
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