Freezing of parallel hard cubes with rounded edges

Abstract

The freezing transition in a classical three-dimensional system of parallel hard cubes with rounded edges is studied by computer simulation and fundamental-measure density functional theory. By switching the rounding parameter s from zero to one, one can smoothly interpolate between cubes with sharp edges and hard spheres. The equilibrium phase diagram of rounded parallel hard cubes is computed as a function of their volume fraction and the rounding parameter s. The second order freezing transition known for oriented cubes at s = 0 is found to be persistent up to s = 0.65. The fluid freezes into a simple-cubic crystal which exhibits a large vacancy concentration. Upon a further increase of s, the continuous freezing is replaced by a first-order transition into either a sheared simple cubic lattice or a deformed face-centered cubic lattice with two possible unit cells: body-centered orthorhombic or base-centered monoclinic. In principle, a system of parallel cubes could be realized in experiments on colloids using advanced synthesis techniques and a combination of external fields.

Submitted to JCP

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• Free Minimization of the Fundamental Measure Theory Functional: Freezing of Parallel Hard Squares and Cubes
• Liquid crystals of hard rectangles on flat and cylindrical manifolds
• Phase diagram of a system of hard cubes on the cubic lattice
• Shape and Interaction Decoupling for Colloidal Pre-Assembly
• Deriving fundamental measure theory from the virial series: Consistency with the zero-dimensional limit
• [N]pT ensemble and finite-size scaling study of the GEM-4 critical isostructural transition
• Hard core lattice gas with third next-nearest neighbor exclusion on triangular lattice: one or two phase transitions?
• Phase behaviour and correlations of parallel hard squares: From highly confined to bulk systems
• Hard rectangles near curved hard walls: tuning the sign of the Tolman length
• Density Functional Theory for Hard Particles in N Dimensions