Abstract
A molecular dynamics study of sodium trisilicate and sodium disilicate glasses has been performed in order to evaluate structural details of these systems. The total potential energy is a function of both two-body and three-body interactions in order to account for the partially covalent nature of silica bonding. The simulations reproduce the bulk structural features observed in XRD and EXAFS experiments. The simulations show that the connectivity of the silica network, as in the classical picture, although the distribution of non-bridging oxygen is not as uniform as generally assumed. This feature is supported byu recent NMR studies in which Q-species indicate a significant degree of disorder in the arrangement of non-bridging oxygen. Channels are observed in the simulated glasses at both compositions and are associated with lower order Qn species.
| Original language | English |
|---|---|
| Pages (from-to) | 107-115 |
| Number of pages | 9 |
| Journal | Journal of Non-Crystalline Solids |
| Volume | 134 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 1991 |
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ASJC Scopus subject areas
- Ceramics and Composites
- Electronic, Optical and Magnetic Materials
Cite this
Microstructural evaluation of simulated sodium silicate glasses. / Melman, H.; Garofalini, Steve.
In: Journal of Non-Crystalline Solids, Vol. 134, No. 1-2, 1991, p. 107-115.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Microstructural evaluation of simulated sodium silicate glasses
AU - Melman, H.
AU - Garofalini, Steve
PY - 1991
Y1 - 1991
N2 - A molecular dynamics study of sodium trisilicate and sodium disilicate glasses has been performed in order to evaluate structural details of these systems. The total potential energy is a function of both two-body and three-body interactions in order to account for the partially covalent nature of silica bonding. The simulations reproduce the bulk structural features observed in XRD and EXAFS experiments. The simulations show that the connectivity of the silica network, as in the classical picture, although the distribution of non-bridging oxygen is not as uniform as generally assumed. This feature is supported byu recent NMR studies in which Q-species indicate a significant degree of disorder in the arrangement of non-bridging oxygen. Channels are observed in the simulated glasses at both compositions and are associated with lower order Qn species.
AB - A molecular dynamics study of sodium trisilicate and sodium disilicate glasses has been performed in order to evaluate structural details of these systems. The total potential energy is a function of both two-body and three-body interactions in order to account for the partially covalent nature of silica bonding. The simulations reproduce the bulk structural features observed in XRD and EXAFS experiments. The simulations show that the connectivity of the silica network, as in the classical picture, although the distribution of non-bridging oxygen is not as uniform as generally assumed. This feature is supported byu recent NMR studies in which Q-species indicate a significant degree of disorder in the arrangement of non-bridging oxygen. Channels are observed in the simulated glasses at both compositions and are associated with lower order Qn species.
UR - http://www.scopus.com/inward/record.url?scp=0026219080&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0026219080&partnerID=8YFLogxK
U2 - 10.1016/0022-3093(91)90017-Z
DO - 10.1016/0022-3093(91)90017-Z
M3 - Article
VL - 134
SP - 107
EP - 115
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
SN - 0022-3093
IS - 1-2
ER -