Energetics of Defects and Diffusion Mechanisms in Graphite

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Energetics of Defects and Diffusion Mechanisms in Graphite

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Title: Energetics of Defects and Diffusion Mechanisms in Graphite
Author: Pandey, K.C.; Kaxiras, Efthimios

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Citation: Kaxiras, Efthimios and K.C. Pandey. 1988. Energetics of defects and diffusion mechanisms in graphite. Physical Review Letters 61(23): 2693-2696.
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Abstract: Extensive first-principles calculations are presented for the formation energies and migration barriers of elementary defects in graphite, as well as for the activation energy of atomic exchange. The calculations show that the long-held view, that atomic diffusion in graphite occurs via the direct-exchange mechanism, is incorrect, although more complicated exchange processes have not been ruled out. We find that diffusion in graphite is most likely mediated by vacancies with an activation energy which is lower than that of the interstitial and the direct-exchange mechanisms, and is in reasonable agreement with experiment.
Published Version: http://dx.doi.org/10.1103/PhysRevLett.61.2693
Other Sources: http://www.seas.harvard.edu/ekaxiras/pubs/Papers/10.pdf
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:10605459
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