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Modelling of the Atomic and Electronic Structures of Interfaces

Published online by Cambridge University Press:  26 February 2011

Adrian P. Sutton
Adrian P. Sutton*
Affiliation:
Dept. Metallurgy and Science of Materials, Oxford University, Parks Rd., Oxford, OX1 3PH, England
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Abstract

Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the role of the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperatures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 122: Symposium I – Interfacial Structure, Properties, and Design , 1988 , 81
Copyright
Copyright © Materials Research Society 1988

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References

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