Structural Role of Zinc Oxide in Silica and Soda‐Silica Glasses

ALLAN B. ROSENTHAL; STEPHEN H. GAROFALINI

doi:10.1111/j.1151-2916.1987.tb05634.x

Structural Role of Zinc Oxide in Silica and Soda‐Silica Glasses

ALLAN B. ROSENTHAL, STEPHEN H. GAROFALINI

School of Engineering, Materials Science & Engineering

Research output: Contribution to journal › Article › peer-review

97 Scopus citations

Abstract

The structures of amorphous zinc silicate and sodium zinc silicate have been studied using the molecular dynamics computer simulation technique. Results showed that bond lengths and coordination numbers for the individual atomic species fit within the range of results from a number of crystalline and glassy silicates. Discrete ZnO₄ tetrahedra were seen to exist to a higher degree in the sodium zinc silicate system due to charge compensation from neighboring sodium atoms. Simulation results are also compared to EXAFS data of low concentrations of zinc oxide in silica and sodium silicate glasses. The local environment of oxygen in the simulated systems is also discussed.

Original language	English (US)
Pages (from-to)	821-826
Number of pages	6
Journal	Journal of the American Ceramic Society
Volume	70
Issue number	11
DOIs	https://doi.org/10.1111/j.1151-2916.1987.tb05634.x
State	Published - Nov 1987

All Science Journal Classification (ASJC) codes

Ceramics and Composites
Materials Chemistry

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10.1111/j.1151-2916.1987.tb05634.x

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abstract = "The structures of amorphous zinc silicate and sodium zinc silicate have been studied using the molecular dynamics computer simulation technique. Results showed that bond lengths and coordination numbers for the individual atomic species fit within the range of results from a number of crystalline and glassy silicates. Discrete ZnO4 tetrahedra were seen to exist to a higher degree in the sodium zinc silicate system due to charge compensation from neighboring sodium atoms. Simulation results are also compared to EXAFS data of low concentrations of zinc oxide in silica and sodium silicate glasses. The local environment of oxygen in the simulated systems is also discussed.",

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N2 - The structures of amorphous zinc silicate and sodium zinc silicate have been studied using the molecular dynamics computer simulation technique. Results showed that bond lengths and coordination numbers for the individual atomic species fit within the range of results from a number of crystalline and glassy silicates. Discrete ZnO4 tetrahedra were seen to exist to a higher degree in the sodium zinc silicate system due to charge compensation from neighboring sodium atoms. Simulation results are also compared to EXAFS data of low concentrations of zinc oxide in silica and sodium silicate glasses. The local environment of oxygen in the simulated systems is also discussed.

AB - The structures of amorphous zinc silicate and sodium zinc silicate have been studied using the molecular dynamics computer simulation technique. Results showed that bond lengths and coordination numbers for the individual atomic species fit within the range of results from a number of crystalline and glassy silicates. Discrete ZnO4 tetrahedra were seen to exist to a higher degree in the sodium zinc silicate system due to charge compensation from neighboring sodium atoms. Simulation results are also compared to EXAFS data of low concentrations of zinc oxide in silica and sodium silicate glasses. The local environment of oxygen in the simulated systems is also discussed.

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Structural Role of Zinc Oxide in Silica and Soda‐Silica Glasses

Abstract

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