Towards Simulation Studies of Crystal Structures for Superellipsoids by Floppy Box Monte Carlo Method

Abstract

We will present a simulation technique, by which the crystal structure of superballs can be analysed. Superballs are particles which can be defined by the implicit equation |x|ǫ + |y|ǫ + |z|ǫ <= 1, ǫ ∈ [0,∞[. These particles have been recently synthesized and analyzed by using experiments and simulations [6]. The study of such particles is therefore a hot topic. Using our [10] technique we have generated crystal structures which can be obtained for spheres and superballs. Moreover we have studied the relation between pressure and density in the liquid phase by determining the Equation of State. We also considered how the structure of the liquid deviates from that of spheres upon changing the pressure p, by constructing the Radial distribution function. We verified that the simulation we wrote, functions well within the numerical tolerances required for physical studies. Finally, our method may be easily extended upon to determine a phase diagram for superballs, for which the particles may interact with soft potentials in addition to their hard particle overlap.