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Dislocations in diamond: Core structures and energies

Dislocations in diamond: Core structures and energies 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Dislocations in diamond: Core structures and energies

Blumenau, A. T
Physical Review B , Volume 65 (20) – May 15, 2002
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Publisher
American Physical Society (APS)
Copyright
Copyright © 2002 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.65.205205
Publisher site
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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.

Journal

Physical Review B – American Physical Society (APS)

Published: May 15, 2002

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