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

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.

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Correspondence to W. M. Mullins.

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Mullins, W.M. Reactions and Segregation on α-Cristobalite (011) Surfaces by the Electronegativity Equalization Method. MRS Online Proceedings Library 291, 247–251 (1992). https://doi.org/10.1557/PROC-291-247

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