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PhysRevLett.98.015501.pdf (1.14 MB)

First Principles Simulations of Boron Diffusion in Graphite

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journal contribution
posted 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.

History

Publication status

  • Published

File Version

  • Published version

Journal

Physical Review Letters

ISSN

0031-9007

Issue

1

Volume

98

Page range

015501

Department 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

Legacy Posted Date

2012-02-06

First Open Access (FOA) Date

2016-03-22

First Compliant Deposit (FCD) Date

2016-08-17

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