Journal of Physics: Condensed Matter, 20, 395220, (2008)
C. D. Latham (a), M. I. Heggie (a), J. A. Gámez (b), I. Suárez-Martínez (c), C. P. Ewels (c), P. R. Briddon (d)
(a) Department of Chemistry, University of Sussex, Falmer, Brighton, BN1 9QJ, UK
(b) Departamento de Química C-IX, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain
(c) Institut des Matériaux Jean Rouxel (IMN/CNRS), 2 Rue de la Houssiniére, B.P. 32229, F-44322 Nantes, France
(d) Physics Centre, School of Natural Science, University of Newcastle upon Tyne, Newcastle NE1 7RU, UK
(Received 9 July 2008; in final form 10 July 2008; published 4 September 2006)
Di-interstitial defects appear to play a key role in the microscopic understanding of radiation induced damage in graphite. Their formation has been invoked as both one of the main causes of dimensional change and as an energy releasing step in annealing cryogenic radiation induced damage. In the present work, first principles calculations are employed to examine several models for these defects. Two of the structures possess nearly equal energy, yet take very different forms. The results suggest that di-interstitial defects cannot play the principal role in radiation damage that have been assigned to them. The possibility that one of the structures may exhibit ferromagnetism is also investigated.
DOI: 10.1088/0953-8984/20/39/395220
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