Local structure of network modifier to network former ions in soda-lime alumino-borosilicate glasses
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- 作者：Ming-Tai Ha and Stephen H. Garofalini
- 刊名：Journal of the American Ceramic Society
- 出版年：2017
- 出版时间：February 2017
- 年：2017
- 卷：100
- 期：2
- 页码：563-573
- 全文大小：1184K
- ISSN：1551-2916
文摘
The structure of soda-lime alumino-borosilicate glass was studied using molecular dynamics simulations of samples of varying compositions containing ~20 000 atoms each. Pair distribution functions (PDFs) of cations to oxygen were used for comparison to available experimental data to evaluate consistency between simulations and experiment. Additional PDFs and coordination of the network forming cations (Al/B/Si) to network modifiers (Ca/Na) were examined, which is difficult to measure experimentally. The results are consistent with available experimental data regarding cation-oxygen bond lengths and network former to oxygen coordination numbers. Si and Al are predominantly 4-coordinated, with a small concentration of overcoordinated species similar to experimental data. B varied as 3-coordinated, BO3, and 4-coordinated, BO4, as a function of the amount of Ca2+ and Na+ present, the ratio of Al2O3 to B2O3, and the fictive temperature of the sample, similar to experimental data. The simulations provide new information regarding the locations on the network modifiers to the +3 cations, Al and B. For instance, one Al ion can have multiple Na within 4 Å, but also the Na can be within 4 Å of several +3 cations. Such results would indicate a greater complexity of local structure that goes beyond the stoichiometric one +1 modifier ion near one +3 network former or one +2 modifier near two +3 formers in tetrahedral sites.