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Mechanism of self-diffusion in diamond
Abstract
It is shown via state-of-the-art theoretical calculations that self-diffusion in diamond is dominated by vacancies, independent of the position of the Fermi level. This is very different from self-diffusion in silicon and germanium, where vacancies, interstitials, and direct-exchange mechanisms all have comparable activation energies. The dominance of the vacancy mechanism is due to the stiffness of diamond bonds, which precludes bond twisting and large relaxations, and to the high electronic density and the large band gap in diamond, which result in a strongly repulsive potential-energy surface for self-interstitials.
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Citations
Cites
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511
Structure, stability, and fragmentation of small carbon clusters
Raghavachari, K., & Binkley, J. S. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453145 · Cited by 638
Cited by
A reactive potential for hydrocarbons with intermolecular interactions
Stuart, S. J., Tutein, A. B., & Harrison, J. A. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481208 · Cited by 4,436
Modified embedded-atom potentials for cubic materials and impurities
Baskes, M. I. (1992) · Physical Review B · doi:10.1103/physrevb.46.2727 · Cited by 2,093
Generalizing the environment-dependent interaction potential for carbon
Marks, N. A. (2000) · Physical Review B · doi:10.1103/physrevb.63.035401 · Cited by 329
Laser writing of coherent colour centres in diamond
Chen, Y.-C., Salter, P. S., Knauer, S., Weng, L., Frangeskou, A. C., Stephen, C. J., Ishmael, S. N., Dolan, P. R., Johnson, S., Green, B. L., et al. (2017) · Nature Photonics · doi:10.1038/nphoton.2016.234 · Cited by 317
Metadata
- Authors
- Bernholc, J., Antonelli, A., Del Sole, T. M., Bar-Yam, Y., & Pantelides, S. T.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1988-12-05
- Volume
- 61
- Issue
- 23
- Pages
- 2689-2692
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2087746617
- Cited by
- 166
- References
- 2
- FWCI
- 8.64
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bernholc, J., Antonelli, A., Del Sole, T. M., Bar-Yam, Y., & Pantelides, S. T. (1988). Mechanism of self-diffusion in diamond. Physical Review Letters. https://doi.org/10.1103/physrevlett.61.2689
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
