Revisiting the phase diagram of hard-sphere dumbbells with nested sampling: Known phases and alternative packing variants.

Abstract

We explore the use of the nested sampling technique to sample the configuration space of nonspherical hard particles. We employ the technique on the hard dumbbell system consisting of two hard spheres connected by a rigid bond, and investigate the phase stability across a wide pressure range and for bond lengths from completely overlapping to tangential hard spheres. Nested sampling recovers all previously identified features of the phase diagram and identifies a family of new packing variants. The fluid phase, plastic crystal, close-packed solid phases, and aperiodic crystal are all sampled, and the transition points between these are mapped. Our results show good agreement with predictions made by existing equations of state and former Monte Carlo simulations. Nested sampling also identified a close-packed structure with Pnma symmetry which has not previously been considered.