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Title: First-Principles Simulations of Boron Diffusion in Graphite

Abstract

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.

Authors:
; ; ;  [1]
  1. Department of Chemistry, School of Life Science, University of Sussex, Falmer, Brighton BN1 9QJ (United Kingdom)
Publication Date:
OSTI Identifier:
20861585
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review Letters; Journal Volume: 98; Journal Issue: 1; Other Information: DOI: 10.1103/PhysRevLett.98.015501; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 22 GENERAL STUDIES OF NUCLEAR REACTORS; ACTIVATION ENERGY; BORON; DIFFUSION; GRAPHITE; POINT DEFECTS; SIMULATION; THERMODYNAMICS

Citation Formats

Suarez-Martinez, I., El-Barbary, A. A., Savini, G., and Heggie, M. I.. First-Principles Simulations of Boron Diffusion in Graphite. United States: N. p., 2007. Web. doi:10.1103/PHYSREVLETT.98.015501.
Suarez-Martinez, I., El-Barbary, A. A., Savini, G., & Heggie, M. I.. First-Principles Simulations of Boron Diffusion in Graphite. United States. doi:10.1103/PHYSREVLETT.98.015501.
Suarez-Martinez, I., El-Barbary, A. A., Savini, G., and Heggie, M. I.. Fri . "First-Principles Simulations of Boron Diffusion in Graphite". United States. doi:10.1103/PHYSREVLETT.98.015501.
@article{osti_20861585,
title = {First-Principles Simulations of Boron Diffusion in Graphite},
author = {Suarez-Martinez, I. and El-Barbary, A. A. and Savini, G. and Heggie, M. I.},
abstractNote = {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.},
doi = {10.1103/PHYSREVLETT.98.015501},
journal = {Physical Review Letters},
number = 1,
volume = 98,
place = {United States},
year = {Fri Jan 05 00:00:00 EST 2007},
month = {Fri Jan 05 00:00:00 EST 2007}
}