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Missing-atom struct...
Missing-atom structure of diamond Sigma 5 (001) twist grain boundary
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- Steneteg, Peter (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Chirita, Valeriu (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Dubrovinskaia, Natalia (author)
- University of Bayreuth
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- Dubrovinsky, Leonid (author)
- University of Bayreuth
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- Abrikosov, Igor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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(creator_code:org_t)
- American Physical Society, 2011
- 2011
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 84:14, s. 144112-
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We carried out a combined experimental and theoretical study of grain boundaries in polycrystalline diamond, aimed at achieving the conditions in which grain boundaries are equilibrated. Raman spectra of compacted at high-pressure and high-temperature diamond powders allow us to identify signals from sp(2)-bonded atoms, in addition to a strong peak at 1332 cm(-1), corresponding to sp(3)-bonded carbon. To verify our interpretation of the experiment, Sigma 5 (001) twist grain boundaries of polycrystalline diamond were studied by means of molecular dynamics simulations using the technique proposed by von Alfthan et al. [Phys. Rev. Lett. 96, 055505 (2006)]. We find that grain-boundary (GB) configurations, from which one atom is removed, have significantly lower energy compared to those obtained with conventional techniques. These calculated GBs are highly ordered, a few monolayers thick, in agreement with experimental observations, and are primarily sp(2) bonded. This paper underlines the importance of varying the number of atoms within GBs in molecular dynamics simulations to correctly predict the GB ground-state structure.
Keyword
- TECHNOLOGY
- TEKNIKVETENSKAP
Publication and Content Type
- ref (subject category)
- art (subject category)
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