Suarez-Martinez I, El-Barbary A A, Savini G, Heggie M I
Department of Chemistry, School of Life Science, University of Sussex, Falmer, Brighton, UK.
Phys Rev Lett. 2007 Jan 5;98(1):015501. doi: 10.1103/PhysRevLett.98.015501. Epub 2007 Jan 4.
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.
硼能显著改变石墨的电子和扩散特性。我们首次对硼与石墨中点缺陷的相互作用进行了从头算研究，内容包括结构、热力学和扩散。文中提出了硼在石墨中几种可能的扩散机制。我们得出结论，硼在石墨中通过踢出机制进行扩散。该机制解释了硼平行和垂直于基面扩散速率的共同活化能，但数值差异较大的现象。
