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Original Articles

Computer modelling of silicates

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Pages 227-250 | Published online: 11 Aug 2008
 

Abstract

We describe the basic methodologies and applications of computer modelling methods applied to the simulation of silicates and aluminosilicates. We discuss the use of distance least squares (DLS), electrostatic, Born-model and quantum mechanical methods. We consider applications to the simulation of the structures and defect properties of silicates. We include discussions of recent work on zeolites and on Mg2Si04.

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