Interlayer vacancy diffusion and coalescence in graphite
Interlayer vacancy diffusion and coalescence in graphite
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DOI：
10.1103/physrevb.90.174108
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发表时间：
2014-11
影响因子：
3.7
通讯作者：
T. Trevethan;C. D. Latham;M. Heggie;M. Rayson;P. Briddon
中科院分区：
文献类型：
--
作者：
T. Trevethan;C. D. Latham;M. Heggie;M. Rayson;P. Briddon
由于石墨的层状性质，点缺陷在石墨晶体结构中的迁移和相互作用是高度各向异性的，通常假设单个移动的晶格空位被限制在单个平面上扩散。我们给出了基于密度泛函理论的从头计算结果，结果表明，当空位通过相对较低的能量路径相互作用时，空位实际上可以在相邻平面之间移动，通常势垒小于1 eV。这些层间转变机制可以显着改变点缺陷聚集和结合的动力学，以及由于迁移空位相互作用而形成的多空位复合体的形态。
Due to the layered nature of graphite, the migration and interaction of point defects in the graphite crystal structure are highly anisotropic, and it is usually assumed that individual mobile lattice vacancies are confined to diffuse on a single plane. We present the results of ab initio calculations based on density functional theory which demonstrate that vacancies can, in fact, move between adjacent planes when they interact with one another via relatively low energy pathways, often with barriers of less than 1 eV. These interlayer transition mechanisms can significantly alter both the kinetics of point-defect aggregation and coalescence and also the resultant morphologies of multivacancy complexes that form as a result of migrating vacancies interacting.