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• W3026621142 endingPage "120129" @default.
• W3026621142 startingPage "120129" @default.
• W3026621142 abstract "• Al V and Si V in aluminosilicate glasses adopt a wide range of configurations. • Flexibility of Al V and Si V in aluminosilicate glass facilitates plastic deformation. • Angle distributions of Al V and Si V in silicate glass match Berry pseudorotation. Using molecular dynamics simulations of calcium aluminosilicate glasses, Al V , Si V , and their surrounding O environments were analyzed. Unlike a trigonal bipyramidal structure, which is common for five-coordinated species, the bond angle distributions suggest that Al V and Si V adopt configurations consistent with the range of geometries found in a Berry pseudorotation. This allows Al V and Si V to adopt any configuration between two extremes, which are trigonal bipyramids, with minimal energy cost. It is shown that this range of geometries, in combination with the ease with which Al changes coordination, facilitates mechanisms that lead to plastic deformation or viscous flow. This understanding of the geometry of these five-coordinated network formers, along with knowledge of plastic deformation mechanisms, can be used to explain the effects of pressure, temperature, and aluminum content on the plastic flow behavior of aluminosilicates." @default.
• W3026621142 created "2020-05-29" @default.
• W3026621142 creator A5018231084 @default.
• W3026621142 creator A5073666117 @default.
• W3026621142 creator A5083098062 @default.
• W3026621142 date "2020-09-01" @default.
• W3026621142 modified "2023-09-26" @default.
• W3026621142 title "Geometric configuration of five-coordinated Al and Si in tectosilicate calcium aluminosilicate glasses and its effect on plastic flow" @default.
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• W3026621142 doi "https://doi.org/10.1016/j.jnoncrysol.2020.120129" @default.
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