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First-principles simulations of boron diffusion in graphite.

Suarez-Martinez, I, El-Barbary, AA, Savini, G and Heggie, MI (2007) First-principles simulations of boron diffusion in graphite. Phys Rev Lett, 98 (1).

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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.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Suarez-Martinez, I
El-Barbary, AA
Savini, G
Date : 5 January 2007
DOI : 10.1103/PhysRevLett.98.015501
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:29
Last Modified : 24 Jan 2020 22:21

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