Structural and transport properties of FeO-TiO2-SiO2 systems: Insights from molecular dynamics simulations

HL Fan and RX Wang and ZF Xu and HM Duan and DF Chen, JOURNAL OF NON- CRYSTALLINE SOLIDS, 571, 121049 (2021).

DOI: 10.1016/j.jnoncrysol.2021.121049

Molecular dynamics simulations were adopted to characterize the structural and transport properties of the FeOTiO2-SiO2 system. The bond lengths of Si-O and Ti-O remain unchanged respectively at 1.62 angstrom, and 1.94, as the FeO content increases from 4% to 36%. Most Ti-O-Ti bond angles remained unchanged at 100.00 degrees, while a small proportion of Ti-O-Ti bond angles increased from 126.67 degrees to 131.64 degrees, as FeO content increased from 4% to 36%. The proportion of Ti-O-Ti oxygen connection decreased from 71.82% to 50.87% while the proportion of the FeO-Ti oxygen connection increased from 1.74% to 17.64%, as the FeO content increased from 4% to 36%. The self-diffusion coefficients of ions increased in the order: Fe2+ > Ti4+ > O2- > Si4+ and the viscosity of the system decreased from 0.1231 Pass to 0.0478 Pass, as the FeO content increased from 4% to 36%.

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