Charge localization on the hexa-interstitial cluster in MgO

Density functional theory was used to study the effects of charge localization on the structure and mobility of the highly mobile hexa-interstitial cluster in MgO. It was found that the relative stability of the configurations changed as charge was localized, with the higher energy intermediate conf...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2013-02, Vol.25 (6), p.065502-065502
Main Authors: Mulroue, J, Uberuaga, B P, Duffy, D M
Format: Article
Language:English
Subjects:
Barriers
Charge
Charging
Clusters
Condensed matter
Condensed matter: structure, mechanical and thermal properties
Defects and impurities in crystals
microstructure
Exact sciences and technology
Localization
Magnesium oxide
Magnesium Oxide - chemistry
Models, Chemical
Physics
Point defects (vacancies, interstitials, color centers, etc.) and defect clusters
Position (location)
Structure of solids and liquids
crystallography
Thermodynamics
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Summary:Density functional theory was used to study the effects of charge localization on the structure and mobility of the highly mobile hexa-interstitial cluster in MgO. It was found that the relative stability of the configurations changed as charge was localized, with the higher energy intermediate configuration of the neutral cluster becoming the lowest energy configuration for the doubly charged cluster. The singly charged cluster was found to have the lowest migration barrier, with a barrier of 0.18 eV. The high mobility of the singly charged hexa-interstitial cluster could have a significant effect on microstructure evolution following radiation damage, while the detailed properties will be sensitive to the level of doping in the material.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/25/6/065502