Structural Properties of Molten CaO–SiO2–P2O5–FeO System

Structural Properties of Molten CaO–SiO2–P2O5–FeO System AbstractThe structural properties of molten CaO–SiO2–P2O5–FeO slag system with varying slag basicity have been investigated by molecular dynamic (MD) simulations using the pairwise potential model. The result shows that more than 95 % Si and 98 % P are four coordinated and form tetrahedral structures. Non-bridging oxygen occupies a predominant position in the system. With basicity increasing from 0.6 to 1.5, the proportion of non-bridging oxygen increases from 66.3 % to 77.3 %, whilst the bridging oxygen decreases from 30.1 % to 10.2 %. Both the result of MD simulations and Raman spectroscopic analysis show the proportion of Q0 increases with increasing slag basicity, whilst Q2 and Q3 decrease. The degree of polymerization of CaO–SiO2–P2O5–FeO system decreases with increasing slag basicity. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png High Temperature Materials and Processes de Gruyter

Structural Properties of Molten CaO–SiO2–P2O5–FeO System

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Publisher
De Gruyter
Copyright
© 2017 Walter de Gruyter GmbH, Berlin/Boston
ISSN
2191-0324
eISSN
2191-0324
D.O.I.
10.1515/htmp-2016-0054
Publisher site
See Article on Publisher Site

Abstract

AbstractThe structural properties of molten CaO–SiO2–P2O5–FeO slag system with varying slag basicity have been investigated by molecular dynamic (MD) simulations using the pairwise potential model. The result shows that more than 95 % Si and 98 % P are four coordinated and form tetrahedral structures. Non-bridging oxygen occupies a predominant position in the system. With basicity increasing from 0.6 to 1.5, the proportion of non-bridging oxygen increases from 66.3 % to 77.3 %, whilst the bridging oxygen decreases from 30.1 % to 10.2 %. Both the result of MD simulations and Raman spectroscopic analysis show the proportion of Q0 increases with increasing slag basicity, whilst Q2 and Q3 decrease. The degree of polymerization of CaO–SiO2–P2O5–FeO system decreases with increasing slag basicity.

Journal

High Temperature Materials and Processesde Gruyter

Published: Sep 26, 2017

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