PhysRevLett.98.015501.pdf (1.14 MB)
First Principles Simulations of Boron Diffusion in Graphite
journal contribution
posted on 2023-06-07, 21:22 authored by Irene Suarez Martinez, A A El-Barbary, G Savini, M I HeggieBoron 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.
History
Publication status
- Published
File Version
- Published version
Journal
Physical Review LettersISSN
0031-9007External DOI
Issue
1Volume
98Page range
015501Department affiliated with
- Chemistry Publications
Notes
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.Full text available
- Yes
Peer reviewed?
- Yes