2000/07/31 by C. Pastorino, Z. Gamba · 2 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #High-pressure geophysics and materials #cond-mat.soft
paper · pdf · doi:10.1063/1.1413974
Major changes, new simulations and figures added, revtex4, to appear in J. Chem. Phys
arxiv created 2001/10/17 · openalex publication_date 2001/11/22 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We analyze two anisotropic atom–atom models used to describe the crystalline α, β, and γ phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T≲400 K. The calculations are performed via a series of classical molecular dynamics (MD) simulations, with flexible molecular models and using a constant pressure–constant temperature algorithm for the numerical simulations. All intramolecular modes that mix with lattice modes, and are therefore relevant to the onset of structural phase transitions, are taken into account. Comparisons with experimental data and previous results obtained with an isotropic atom–atom molecular model are also performed.