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Nature of Structural Disorder in Natural Kaolinites: A New Model Based on Computer Simulation of Powder Diffraction Data and Electrostatic Energy Calculation

Published online by Cambridge University Press:  28 February 2024

G. Artioli ,
M. Bellotto ,
A. Gualtieri  and
A. Pavese
G. Artioli
Affiliation:
Università di Milano, Dipartimento di Scienze della Terra, I-20133 Milano, Italy
M. Bellotto
Affiliation:
CISE tecnologie innovative, I-20119 Segrate, Italy
A. Gualtieri
Affiliation:
Università di Modena, Dipartimento di Scienze della Terra, I-41100 Modena, Italy
A. Pavese
Affiliation:
Università di Milano, Dipartimento di Scienze della Terra, I-20133 Milano, Italy
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Abstract

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A new model for the description of the structural disorder in natural kaolinite materials is proposed, based on the stacking of two 1:1 layers and their enantiomorphs, and encompassing previously proposed models. The layers, where randomly stacked along the c axis (using probabilistic functions nested in recursive algorithms), correctly describe the observed powder diffraction patterns of natural kaolinites with any density of structural faults. The proposed model was evaluated using electrostatic energy calculations against earlier models of disorder based on layer shift, layer rotation, statistical occupancy of the Al octahedra, or enantiomorphic layers. The present 4-layer model has a minimum of potential energy with respect to the previous models. As expected, the fully ordered triclinic structure of kaolinite possesses the absolute minimum of potential energy.

Keywords

Energy calculationKaoliniteLayer disorderXRPD simulation
Type
Research Article
Information
Clays and Clay Minerals , Volume 43 , Issue 4 , August 1995 , pp. 438 - 445
Copyright
Copyright © 1995, The Clay Minerals Society

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