Phase diagram of model anisotropic particles with octahedral symmetry

Abstract

The phase diagram for a system of model anisotropic particles with six attractive patches in an octahedral arrangement has been computed. This model for a relatively narrow value of the patch width where the lowest-energy configuration of the system is a simple cubic crystal. At this value of the patch width, there is no stable vapor-liquid phase separation, and there are three other crystalline phases in addition to the simple cubic crystal that is most stable at low pressure. First, at moderate pressures, it is more favorable to form a body-centered-cubic crystal, which can be viewed as two interpenetrating, and almost noninteracting, simple cubic lattices. Second, at high pressures and low temperatures, an orientationally ordered face-centered-cubic structure becomes favorable. Finally, at high temperatures a face-centered-cubic plastic crystal is the most stable solid phase.