Molecular dynamics simulation of amorphous zinc silicate

A. B. Rosenthal; Steve Garofalini

doi:10.1016/S0022-3093(86)80081-3

Molecular dynamics simulation of amorphous zinc silicate

A. B. Rosenthal, Steve Garofalini

Rutgers University

Research output: Contribution to journal › Article

28 Citations (Scopus)

Abstract

The structure of the amorphous system ZnO:3SiO₂ was studied using the molecular dynamics (MD) computer simulation technique. Appropriate parameters in the Born-Mayer-Huggins (BMH) potential yielded bond length and coordination numbers for zinc and silicon which fit within a range of results from crystalline and glassy zinc silicates. Simulation results were also compared to EXAFS data of Zn in low zinc concentration in vitreous silica. The simulations showed that zinc additions to vitreous silica collapsed the amorphous structure locally. This structure is consistent with pyroxene type ZnSiO₃ (monoclinic) but differs from that suggested for amorphous zinc silicates.

Original language	English
Pages (from-to)	254-262
Number of pages	9
Journal	Journal of Non-Crystalline Solids
Volume	87
Issue number	1-2
DOIs	https://doi.org/10.1016/S0022-3093(86)80081-3
Publication status	Published - Oct 2 1986

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ASJC Scopus subject areas

Ceramics and Composites
Electronic, Optical and Magnetic Materials

Cite this

Rosenthal, A. B., & Garofalini, S. (1986). Molecular dynamics simulation of amorphous zinc silicate. Journal of Non-Crystalline Solids, 87(1-2), 254-262. https://doi.org/10.1016/S0022-3093(86)80081-3

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AB - The structure of the amorphous system ZnO:3SiO2 was studied using the molecular dynamics (MD) computer simulation technique. Appropriate parameters in the Born-Mayer-Huggins (BMH) potential yielded bond length and coordination numbers for zinc and silicon which fit within a range of results from crystalline and glassy zinc silicates. Simulation results were also compared to EXAFS data of Zn in low zinc concentration in vitreous silica. The simulations showed that zinc additions to vitreous silica collapsed the amorphous structure locally. This structure is consistent with pyroxene type ZnSiO3 (monoclinic) but differs from that suggested for amorphous zinc silicates.

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10.1016/S0022-3093(86)80081-3