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S8 is the most stable compound of elemental sulfur in solid and liquidphases, at ambient pressure and below 400K. Three crystalline phases of S8 havebeen clearly identified in this range of thermodynamic parameters, although nocalculation of its phase diagram has been performed yet. alpha- and gamma-S8are orientationally ordered crystals while beta-S8 is measured asorientationally disordered. In this paper we analyze the phase diagram of S8crystals, as given by a simple and flexible molecule model, via a series ofmolecular dynamics (MD) simulations.  The calculations are performed in the constant pressure- constant temperatureensemble, using an algorithm that is able to reproduce structural phasetransitions.Comment: RevTex,7 pages, 5 figures,to appear in J. Chem. Phy

Test of a simple and flexible molecule model for α-, β-, and γ-S8 crystals