Structure of the TiO2−MgO-Al2O3 system: Insights from molecular dynamics simulations

Abstract

Molecular dynamics simulations were adopted to characterize the structure of the TiO2−MgO-Al2O3 system. The average bond lengths of Ti-O and Al-O keep unchanged and the average bond length of Mg-O increases from 1.98 Å to 2.01 Å, when the TiO2 content increases from 40% to 85%. The [TiO6] octahedron is dominating in all the [TiOn] polyhedra. Most of Ti-O-Ti bond angles keep unchanged at 101.25°, while small part of Ti-O-Ti bond angles decrease from 127.68° to 126.30°, when the TiO2 content increases from 40% to 85%. The proportions of Ti-O-Ti oxygen connections increase from 16.58% to 65.80%, the proportions of Mg-O-Ti oxygen connections decrease from 36.24% to 5.44%, and the viscosity of the system increases from 0.042 Pa s to 0.118 Pa s, when the TiO2 content increases from 40% to 85%. This work will lay the foundation for predicting the viscosity of titanium slag melt, increasing the preparation efficiency of titanium slag, and improving the product quality of titanium slag.