Phase transition of titanium dioxide based on quantum dynamics

Abstract

Polymorphic materials are ubiquitous in nature. Their structural features play a critical role in determining the characteristics. The investigation of phase transition mechanisms between different phases of polymorphs is of great significance for designing material structures, tuning phase components and creating novel materials with specific properties. In the current work, the phase transition of titanium dioxide (TiO₂) crystals from brookite to columbite was successfully revealed by quantum dynamics simulations. The reconstructive phase transition mechanism of brookite-to-columbite TiO₂ was proposed by systematically simulating the XRD spectra of various states, tracking the breakage and formation of Ti–O bonds, counting the connections of the [TiO₆] octahedra, and calculating the Lindemann parameter. This work is expected to shed light on the theoretical basis for regulating the crystal phase composition of TiO₂ materials and the phase transition mechanisms between polymorphs.