Simulation of ordered cationic distributions in aluminosilicates using stochastic processes

Abstract

A typical Al-Si configuration in an aluminosilicate structure can be considered as a text of Al and Si symbols resulting from a certain information source (stochastic process). Different types of short-range and long-range order can be introduced in simulations by varying the probabilities of certain conditional events which define the stochastic process. Information theory is used to calculate the configurational Al-Si entropy for simulated distributions as functions of the parameters of the stochastic processes. An example of a calculation is given for layer silicates where the entropy can be constrained by the available ²⁹Si NMR data. The results of applying stochastic processes to the simulation of Al-Si ordering in cordierites and plagioclases are also discussed.

Key Words:

• Aluminosilicates
• Configurational entropy
• Stochastic processes