Dislocations in diamond: Core structures and energies

Blumenau, AT, Heggie, MI, Fall, CJ, Jones, R and Frauenheim, T (2002) Dislocations in diamond: Core structures and energies Physical Review B - Condensed Matter and Materials Physics, 65 (20). pp. 2052051-2052058.

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Abstract

The structures and core energies of dislocations in diamond are calculated using both isotropic and anisotropic elasticity theory combined with ab initio-based tight-binding total energy calculations. Perfect and dissociated 60° and screw dislocations are considered. Their possible dissociation reactions are investigated through a consideration of the calculated elastic energy factors and core energies. Dissociation into partials is energetically favored. We find that the double-period reconstruction of the 90° glide partial dislocation is more stable than the single-period reconstruction and that the glide set of 60° perfect dislocations is more stable than the shuffle set. Shuffle partials containing interstitials are less likely than those containing vacancies.

Item Type:	Article
Authors :	Name Email ORCID Blumenau, AT Heggie, MI m.heggie@surrey.ac.uk Fall, CJ Jones, R Frauenheim, T
Date :	15 May 2002
Depositing User :	Symplectic Elements
Date Deposited :	17 May 2017 12:42
Last Modified :	17 May 2017 12:42
URI:	http://epubs.surrey.ac.uk/id/eprint/836441

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