We study the different phases and the phase transitions in a system of Y-shaped particles, examples of which include immunoglobulin-G and trinaphthylene molecules, on a triangular lattice interacting exclusively through excluded volume interactions. Each particle consists of a central site and three of its six nearest neighbors chosen alternately, such that there are two types of particles which are mirror images of each other. We study the equilibrium properties of the system using grand canonical Monte Carlo simulations that implement an algorithm with cluster moves that is able to equilibrate the system at densities close to full packing. We show that, with increasing density, the system undergoes two entropy-driven phase transitions with two broken-symmetry phases. At low densities, the system is in a disordered phase. As intermediate phases, there is a solidlike sublattice phase in which one type of particle is preferred over the other and the particles preferentially occupy one of four sublattices, thus breaking both particle symmetry as well as translational invariance. At even higher densities, the phase is a columnar phase, where the particle symmetry is restored, and the particles preferentially occupy even or odd rows along one of the three directions. This phase has translational order in only one direction, and breaks rotational invariance. From finite-size scaling, we demonstrate that both the transitions are first order in nature. We also show that the simpler system with only one type of particle undergoes a single discontinuous phase transition from a disordered phase to a solidlike sublattice phase with an increasing density of particles.

We study the phase diagram of a system of 2 × 2 × 2 hard cubes on a three dimensional cubic lattice. Using Monte Carlo simulations, we show that the system exhibits four different phases as the density of cubes is increased: disordered, layered, sublattice ordered, and columnar ordered. In the layered phase, the system spontaneously breaks up into parallel slabs of size 2 × L × L where only a very small fraction cubes do not lie wholly within a slab. Within each slab, the cubes are disordered; translation symmetry is thus broken along exactly one principal axis. In the solid-like sublattice ordered phase, the hard cubes preferentially occupy one of eight sublattices of the cubic lattice, breaking translational symmetry along all three principal directions. In the columnar phase, the system spontaneously breaks up into weakly interacting parallel columns of size 2 × 2 × L where only a very small fraction cubes do not lie wholly within a column. Within each column, the system is disordered, and thus translational symmetry is broken only along two principal directions. Using finite size scaling, we show that the disordered-layered phase transition is continuous, while the layered-sublattice and sublattice-columnar transitions are discontinuous. We construct a Landau theory written in terms of the layering and columnar order parameters, which is able to describe the different phases that are observed in the simulations and the order of the transitions. Additionally, our results near the disordered-layered transition are consistent with the O(3) universality class perturbed by cubic anisotropy as predicted by the Landau theory.

Abstract. The hard square lattice gas model on a square lattice is known to undergo a continuous phase transition from a low density fluid-like phase to high density phase with columnar or smectic order. We estimate the critical activity z c by calculating, within an approximation scheme, the interfacial tension between two differently ordered columnar phases, and then setting it to zero. The approximation scheme allows for the ordered phases to have multiple defects and the interface between the ordered phases to have overhangs. We estimate z c = 105.35, which is in good agreement with existing Monte Carlo simulation results of z c ≈ 97.5, and is an improvement over earlier best estimates of z c = 54.87 and z c = 135.63.arXiv:1702.02332v1 [cond-mat.stat-mech]