Dipole Ordering of Water Molecules in Cordierite: Monte Carlo Simulations

TL;DR

This paper uses Monte Carlo simulations to study the ordering and glassy behavior of water molecule dipoles in nanopores of cordierite, revealing insights into relaxor ferroelectric phenomena.

Contribution

It provides a microscopic simulation of dipole ordering, phase transition anomalies, and the formation of polar nanoregions in relaxor ferroelectrics.

Findings

Dipoles become ordered at low temperature due to mutual interactions.

The phase transition shows anomalies in heat capacity and dielectric susceptibility.

The low-temperature dipole state is a dipole glass without long-range order.

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 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.