Voronoi Tessellation in Model Glass Systems

نویسنده

  • PHILIPPE JUND
چکیده

Numerical Vorono tessellation is used to investigate the mechanisms of frustration in some model glass systems. First, random packings of 8192 hard spheres of increasing volume fraction c are built in the at three dimensional space using an eecient computer algorithm. Their Vorono statistics evolves with c as if the system would like to reach a pure icosahe-dral order when extrapolating the volume fraction above the Bernal limit c b ' 0:645. Second, this study is extended in curved space, the sphere S 3. When decurving the space by increasing the number N of spheres, the most compact packings converge to the Bernal packing. For particular N values, the volume fractions exhibit maxima corresponding to narrower histograms for the number of edges of Vorono polyhedra faces. Third, super-cooled liquid and glass samples of 1000 atoms are generated at diierent temperatures T after a quench from the liquid state, using classical micro-canonical molecular dynamics with a simple soft-sphere potential. When decreasing T, the ideal icosahedral order appears again as an extrapolated situation which cannot be realized due to geometrical frustration.

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تاریخ انتشار 2007