First Principles Simulations of Boron Diffusion in Graphite

Suarez Martinez, Irene, El-Barbary, A A, Savini, G and Heggie, M I (2007) First Principles Simulations of Boron Diffusion in Graphite. Physical Review Letters, 98 (1). 015501. ISSN 0031-9007

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Boron strongly modifies electronic and diffusion properties of graphite. We report the first ab initio study of boron interaction with the point defects in graphite, which includes structures, thermodynamics, and diffusion. A number of possible diffusion mechanisms of boron in graphite are suggested. We conclude that boron diffuses in graphite by a kick-out mechanism. This mechanism explains the common activation energy, but large magnitude difference, for the rate of boron diffusion parallel and perpendicular to the basal plane. © 2007 The American Physical Society.

Item Type: Article
Additional Information: MIH directed the work and co-authored the paper with co-authors from Sussex. A first-principles study of boron diffusion in graphite using large unit cells and proper saddle point location. It proves the long known link with carbon self-diffusion identifying its 'kick-out' mechanism.
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Irene Suarez Martinez
Date Deposited: 06 Feb 2012 18:47
Last Modified: 03 Jul 2019 01:10

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