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Molecular dynamics study of zirconia containing glasses

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The structure of the 42CaO.48SiO2.10ZrO2 glass was simulated by molecular dynamics and the results compared with the available experimental data. Since this is the first time that glasses with high percentage of ZrO2 have ever been simulated, different computational protocols were tested and the procedure which better reproduces the available experimental data was selected. Structural insights based on the analysis of the coordination number (CN) of the various species, pair distribution function (PDF) and bond angle distribution (BAD) suggest a network former role for Zr ion, organised in distorted octahedra which share corners with the SiO4 tetrahedra. Calcium is found principally in disordered octahedral sites preferentially arranged in the proximity of Si–NBO species.
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Document Type: Research Article

Publication date: June 1, 2002

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