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 | |
| Publication status | Published - Oct 2 1986 |
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ASJC Scopus subject areas
- Ceramics and Composites
- Electronic, Optical and Magnetic Materials
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Molecular dynamics simulation of amorphous zinc silicate. / Rosenthal, A. B.; Garofalini, Steve.
In: Journal of Non-Crystalline Solids, Vol. 87, No. 1-2, 02.10.1986, p. 254-262.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulation of amorphous zinc silicate
AU - Rosenthal, A. B.
AU - Garofalini, Steve
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.
UR - http://www.scopus.com/inward/record.url?scp=0022793261&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0022793261&partnerID=8YFLogxK
U2 - 10.1016/S0022-3093(86)80081-3
DO - 10.1016/S0022-3093(86)80081-3
M3 - Article
VL - 87
SP - 254
EP - 262
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
SN - 0022-3093
IS - 1-2
ER -