Dipole ordering of water molecules in cordierite: Monte Carlo simulations

Abstract

Electric dipoles of water molecules, enclosed singly in regularly spaced nanopores of a cordierite crystal, become ordered at low temperature due to their mutual interaction and show the frequency dependence of their dielectric susceptibility, typical for relaxor ferroelectrics, according to recent experimental data. The corresponding phase transition is accompanied by anomalies in thermodynamic quantities, such as heat capacity and dielectric susceptibility, which are calculated here using the Monte Carlo method, and their agreement with the experimental data is discussed. Despite the increase in the correlation length, the partially filled dipole lattice at low temperatures, according to the calculations, does not have long-range order and corresponds to a dipole glass. This simulation gives a microscopical insight into the formation of polar nanoregions in relaxor ferroelectrics and the temperature dependence of their size.

Keywords: correlation length; dipole glass; ferroelectrics; polar nanoregions; relaxor.