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• W2034144086 endingPage "2121" @default.
• W2034144086 startingPage "2108" @default.
• W2034144086 abstract "Using equilibrium molecular-dynamics techniques, we have investigated the equation of state and structural characteristics of amorphous silica up to 135 GPa in the temperature range 300--2500 K, fully incorporating anharmonic effects within the context of the classical approximation. The thermal expansivity and constant-volume heat capacity both decrease with increasing pressure. There is a weak maximum in the thermal expansivity in the 20--30-GPa range. The structure of amorphous silica is described with use of Voronoi polyhedra and the connectivity of edge-sharing coordination polyhedra. Basic coordination states for sevenfold- and eightfold-coordinated silicon atoms have been identified. The pressure-induced invasion of cubic silicon-centered Voronoi polyhedra by two oxygen atoms tends to occur on edge-sharing corners whereas invasion involving more than two oxygen atoms tends to be randomly distributed. The distribution of volumes of silicon-centered Voronoi polyhedra shows an anomalous variance near 70 GPa that is associated with a rapid rise in the connectivity of edge-sharing coordination polyhedra. This phenomenon may be related to the high-pressure enhancement of shear strength in silica glass previously observed experimentally." @default.
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• W2034144086 date "1991-08-01" @default.
• W2034144086 modified "2023-09-24" @default.
• W2034144086 title "Molecular dynamics of amorphous silica at very high pressures (135 GPa): Thermodynamics and extraction of structures through analysis of Voronoi polyhedra" @default.
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• W2034144086 doi "https://doi.org/10.1103/physrevb.44.2108" @default.
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