Effect of Fe/sup 2 +/ substitutional impurities on the stability of a. sigma. = 5 (100) CSL twist boundary in MgO: a theoretical study

Journal Article · Sat Jan 01 00:00:00 EST 1983 · Advances in Ceramics; (United States)

OSTI ID:5865161

Wolf, D

The binding energy of substitutional Fe/sup 2 +/ impurity in MgO to both the free (100) surface and to a ..sigma.. = 5 (100) CSL twist boundary has been calculated to be -0.92 and -1.05 eV, respectively. For most temperatures the impurity must therefore be considered as trapped once it has diffused to the planar defect. Interestingly, however, it is found that the Fe/sup 2 +/ impurity has to approach either the surface or the interface as closely as one lattice plane before being affected by the presence of the planar defect. The results for the free surface are in very good agreement with recent calculations of Colbourn and Mackrodt. 16 references, 4 figures.

• Research Organization: Argonne National Lab., IL
• DOE Contract Number: W-31-109-ENG-38
• OSTI ID: 5865161
• Journal Information: Advances in Ceramics; (United States), Vol. 6
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
MAGNESIUM OXIDES
GRAIN BOUNDARIES
BINDING ENERGY
CRYSTAL LATTICES
IMPURITIES
IRON IONS
POINT DEFECTS
ALKALINE EARTH METAL COMPOUNDS
CHALCOGENIDES
CHARGED PARTICLES
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ENERGY
IONS
MAGNESIUM COMPOUNDS
MICROSTRUCTURE
OXIDES
OXYGEN COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies