Interlayer vacancy diffusion and coalescence in graphite
| Autor: | M.I. Heggie, Christopher D. Latham, Mark Rayson, Patrick R. Briddon, T. Trevethan |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Coalescence (physics)
Materials science Nanotechnology Crystal structure Condensed Matter Physics Crystallographic defect Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Chemical physics Ab initio quantum chemistry methods Vacancy defect Physics::Atomic and Molecular Clusters Density functional theory Graphite Anisotropy |
| Zdroj: | Physical Review B. 90 |
| ISSN: | 1550-235X 1098-0121 |
| DOI: | 10.1103/physrevb.90.174108 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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