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PROPERTIES OF GRAIN BOUNDARIES IN ROCK SALT STRUCTURED OXIDES.

Duffy, DM; Tasker, PW; (1984) PROPERTIES OF GRAIN BOUNDARIES IN ROCK SALT STRUCTURED OXIDES. Advances in Ceramics , 10 pp. 275-289.

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Abstract

A number of coincident grain boundaries in nickel and magnesium oxide have been modeled by using an atomistic simulation technique. Stable structures were found for all the LT AN BR 001 RT AN BR and LT AN BR 011 RT AN BR tilt boundaries, but it was necessary to introduce Schottky defects into the interface of the SIGMA equals 5, (001) twist boundary in order to stabilize the structure against dissociation into two free surfaces. The energies of intrinsic defects and impurities near tilt boundaries were calculated, and the resulting defect concentrations were estimated. Space charge layers, compensated by a net boundary charge, similar to those near general grain boundaries and surfaces in ionic crystals, were found to exist at coincidence grain boundaries. (Edited author abstract. )

Type: Article
Title: PROPERTIES OF GRAIN BOUNDARIES IN ROCK SALT STRUCTURED OXIDES.
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/66124
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