Detection and characterization of structural changes in the hard-disk fluid under freezing and melting conditions

The fluid of two-dimensional hard disks is investigated over a range of densities by Monte Carlo simulations in order to detect and characterize structural changes which take place when the condition of freezing and melting is approached. A novel method is proposed based on the use of the Voronoi tessellation and a certain shape factor which turns out to be a clear indicator of the presence of different underlying substructures (domains). Close to the freezing condition the probability distribution of the shape factor develops a second distinct maximum corresponding to a predominant presence of near-regular hexagons, whereas the original peak, having its origin primarily in pentagons and distorted hexagons, diminishes and disappears at melting density.