Molecular dynamics simulation of amorphous zinc silicate

A. B. Rosenthal; S. H. Garofalini

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

Molecular dynamics simulation of amorphous zinc silicate

A. B. Rosenthal, S. H. Garofalini

School of Engineering, Materials Science & Engineering

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

29 Scopus citations

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 (US)
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
State	Published - Oct 2 1986

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Materials Chemistry

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10.1016/S0022-3093(86)80081-3

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title = "Molecular dynamics simulation of amorphous zinc silicate",

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.",

author = "Rosenthal, {A. B.} and Garofalini, {S. H.}",

note = "Funding Information: The authors wish to acknowledge support from the Department of Energy, Office. of Basic Energy Sciences, contract number DE-FG05-84ER45078, as well as computational time from CCIS at Rutgers University.",

year = "1986",

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doi = "10.1016/S0022-3093(86)80081-3",

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T1 - Molecular dynamics simulation of amorphous zinc silicate

AU - Rosenthal, A. B.

AU - Garofalini, S. H.

N1 - Funding Information: The authors wish to acknowledge support from the Department of Energy, Office. of Basic Energy Sciences, contract number DE-FG05-84ER45078, as well as computational time from CCIS at Rutgers University.

PY - 1986/10/2

Y1 - 1986/10/2

N2 - 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.

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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Molecular dynamics simulation of amorphous zinc silicate

Abstract

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