Phase Transition in Dimer Liquids

TL;DR

This paper investigates the phase transition behavior of dimer liquids with competing interactions, revealing a change from second to first order transition as the dipolar interaction strength increases, using Monte Carlo simulations.

Contribution

It introduces a combined model of NN exchange and truncated dipolar interactions for dimers, analyzing ground states and phase transition order with Monte Carlo methods.

Findings

Transition order changes from second to first as D increases.

Dimers remain in a compact state before transitioning.

Transition resembles unfolding polymer behavior.

Abstract

We study the phase transition in a system composed of dimers interacting with each other via a nearest-neighbor (NN) exchange $J$ and competing interactions taken from a truncated dipolar coupling. Each dimer occupies a link between two nearest sites of a simple cubic lattice. We suppose that dimers are self-avoiding and can have only three orientations which coincide with the $x$, $y$ or $z$ direction. The interaction $J$ is attractive if the two dimers are parallel with each other at the NN distance, zero otherwise. The truncated dipolar interaction is characterized by two parameters: its amplitude $D$ and the cutoff distance $r_c$. Using the steepest-descent method, we determine the ground-state (GS) configuration as functions of $D$ and $r_c$. We then use Monte Carlo simulations to investigate the nature of the low-temperature phase and to determine characteristics of the phase transition from the ordered phase to the disordered phase at high temperatures at a given dimer concentration. We show that as the temperature increases, dimers remain in the compact state and the transition from the low-$T$ compact phase to the disordered phase where dimers occupy the whole space is of second order when $D$ is small, but it becomes of first order for large enough $D$, for both polarized and non polarized dimers. This transition has a resemblance with the unfolding polymer transition. The effect of $r_c$ is discussed.