New solid phase of dipolar systems

TL;DR

This paper reports Monte Carlo simulations indicating a stable polarized solid phase of dipolar hard spheres with an unusual packing structure at low temperatures, expanding understanding of dipolar molecular solids.

Contribution

It introduces new simulation results showing the stability of a primitive tetragonal packing in dipolar hard spheres, a novel insight into their solid phase behavior.

Findings

Stable polarized solid phase identified at low temperature

Unusual primitive tetragonal packing observed

Simulation results support new phase stability hypothesis

Abstract

The systems of molecules with a permanent dipole moment have solid phases with various crystal symmetries. In particular, the solid phases of the simplest of these systems, the dipolar hard sphere model, have been extensively studied in the literature. The article presents Monte Carlo simulation results which, at low temperature, point to the stability of a polarized solid phase of dipolar hard spheres with the unusual number of eleven nearest neighbors, the so-called primitive tetragonal packing or tetragonal close packing.