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Reactions and Segregation on α-Cristobalite (011) Surfaces by the Electronegativity Equalization Method

Published online by Cambridge University Press:  01 January 1992

W. M. Mullins
W. M. Mullins*
Affiliation:
School of Materials Engineering, Purdue University, West Lafayette, Indiana 47907
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Abstract

The electronegativity equalization method is used to calculate the atomic charges, framework electronegativity and framework energy of the α–cristobalite bulk and the relaxed (011) surface. The effect of surface hydration and fluoridation on the framework properties are then calculated and related to surface charge. The segregation of germanium, aluminum and phosphorus in the α-cristobalite structure are modelled using the same method. The framework electronegativity difference between surface and bulk is observed to be a driving force for reactions and segregation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 247
Copyright
Copyright © Materials Research Society 1993

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References

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