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Quaternary CaO-MgO-Al2O3-SiO2 glasses are important constituents of theEarth's lower crust and mantle, and they also have important industrialapplications such as in metallurgical processes, concrete production andemerging low-CO2 cement technologies. In particular, these applications relyheavily on the composition-structure-reactivity relationships for CMAS glasses,which are not yet well established. In this study, we developed a robust methodthat combines force-field molecular dynamics (MD) simulations and densityfunctional theory (DFT) calculations with X-ray/neutron scattering experimentsto resolve the atomic structure of a CMAS glass. The final structuralrepresentation generated using this method is not only thermodynamicallyfavorable (according to DFT calculations) but also agrees with experiments(including X-ray/neutron scattering data as well as literature data). Detailedanalysis of the final structure (including partial pair distribution functions,coordination number, oxygen environment) enabled existing discrepancies in theliterature to be reconciled and has revealed new structural information on theCMAS glass, specifically, (i) the unambiguous assignment of medium-range atomicordering, (ii) the preferential role of Ca atoms as charge compensators and Mgatoms as network modifiers, (iii) the proximity of Mg atoms to free oxygensites, and (iv) clustering of Mg atoms. Overall, this new structuralinformation will enhance our mechanistic understanding on CMAS glassdissolution behavior, including dissolution-related mechanisms occurring duringthe formation of low-CO2 cements.

physical review materials

Density Functional Modeling and Total Scattering Analysis of the Atomic  Structure of a Quaternary CaO-MgO-Al2O3-SiO2 (CMAS) Glass: Uncovering the  Local Environment of Magnesium