A computer simulation study of Al/Si ordering in gehlenite and the paradox of the low transition temperature

The ordering of Al and Si in gehlenite is considered using computer simulation. The enthalpy of ordering ΔH per 2Al+2Si atoms is found to be 0.52 eV. It is dominated by the nearest neighbour interaction, but the analysis is carried out to fifth neighbours. The nearest neighbour interaction differs significantly from that for other materials. The structure does not have a connected network of ordering sites, which mainly accounts for the unobservably low transition temperature for Al/Si ordering. Two alternatives are given for the likely ordering pattern.