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Ab Initio Molecular Dynamics Simulations - Wiley Online Library

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Last Updated: 28 July 2022

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Ab initio molecular dynamics simulation of structural and elastic properties of SiO2–P2O5–Al2O3–Na2O glass

Using ab initio molecular dynamics simulations, the effects of P2O5 content on the physical and mechanical properties of phosphoaluminosilicate glasses were investigated. Phosphorous captured sodium ions in the Si2013ONBOUNBO linkage and established a Pu2013Na linkage at low phosphorus content in the silicate network, furthering the silicate network. PO4 units were present in the glass network in the form of Siu2013OBOu2013P and Alu2013P linkages, ranging from 5. 17 mol% to 8. 62 mol%. AlO4 units' negative charge was offset by Al O'u2013P linkage for higher phosphorus content, silicate glass network converted into a phosphate glass network.

Source link: https://onlinelibrary.wiley.com/doi/10.1111/jace.18614

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions