PhysRevLett.98.015501.pdf (1.14 MB)
First Principles Simulations of Boron Diffusion in Graphite
journal contributionposted on 2023-06-07, 21:22 authored by Irene Suarez Martinez, A A El-Barbary, G Savini, M I Heggie
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.
- Published version
JournalPhysical Review Letters
Department affiliated with
- Chemistry Publications
NotesMIH 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.
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