Comparison of the calculated properties of high-angle (001) twist boundaries in MnO, FeO, CoO, and NiO with MgO
The energy and structure of (001) coincident-site lattice (CSL) twist grain boundaries and of the free (001) surface in the transition metal oxides with rocksalt structure (MnO, FeO, CoO, and Ni0) is determined by means of a computer code developed in recent years. Boundaries with values of ..sigma.., the inverse density of coincidence sites, ranging between 5 and 65 are considered. Our comparison with similar results for MgO confirms our earlier suggestion that the effective Van-der-Waals attraction between oxygen ions on opposite sides of the interface is mainly responsible for the rather weak cohesion of these bicrystals while Coulombic interactions are thought to play a minor role only. As for MgO, the comparison of the relaxed energies, E/sub ..sigma../, of boundaries characterized by different values of ..sigma.. and the misfit angle theta suggests that no special boundaries (giving rise to so-called cusps in the E/sub ..sigma../ (theta) curve) exist on (001) planes in the NaCl structure.
- Research Organization:
- Argonne National Lab., IL (USA)
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 5863692
- Report Number(s):
- CONF-8306105-1; ON: DE83015677
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ALKALINE EARTH METAL COMPOUNDS
BICRYSTALS
CHALCOGENIDES
COBALT COMPOUNDS
COBALT OXIDES
COMPARATIVE EVALUATIONS
CRYSTAL STRUCTURE
CRYSTALS
ENERGY
GRAIN BOUNDARIES
IRON COMPOUNDS
IRON OXIDES
MAGNESIUM COMPOUNDS
MAGNESIUM OXIDES
MANGANESE COMPOUNDS
MANGANESE OXIDES
MICROSTRUCTURE
NICKEL COMPOUNDS
NICKEL OXIDES
OXIDES
OXYGEN COMPOUNDS
POLYCRYSTALS
RELAXATION
TRANSITION ELEMENT COMPOUNDS
VAN DER WAALS FORCES