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-31-109-ENG-38
- OSTI ID:
- 5863692
- Report Number(s):
- CONF-8306105-1; ON: DE83015677
- Resource Relation:
- Conference: Symposium on structure-property relationships for MgO and A1/sub 2/O/sub 3/ ceramics, Cambridge, MA, USA, 13 Jun 1983
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
COBALT OXIDES
GRAIN BOUNDARIES
IRON OXIDES
MAGNESIUM OXIDES
MANGANESE OXIDES
NICKEL OXIDES
BICRYSTALS
COMPARATIVE EVALUATIONS
ENERGY
RELAXATION
VAN DER WAALS FORCES
ALKALINE EARTH METAL COMPOUNDS
CHALCOGENIDES
COBALT COMPOUNDS
CRYSTAL STRUCTURE
CRYSTALS
IRON COMPOUNDS
MAGNESIUM COMPOUNDS
MANGANESE COMPOUNDS
MICROSTRUCTURE
NICKEL COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
POLYCRYSTALS
TRANSITION ELEMENT COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies