Investigating the crystallization behavior of TiO2 during annealing: Molecular dynamics simulations

TiO2 is a dielectric material with excellent photocatalytic and photochemical properties. The conversion of from an amorphous to crystalline phase significantly improves the activity TiO2. However, crystallization behavior during annealing has been little studied in field molecular dynamics. In this paper, under different conditions was analyzed using dynamics simulation. To investigate transition process TiO2, melting point temperature system calculated by mean square displacement at about 2400 K. effect size on structural stability explored. radial distribution function x-ray diffraction curves revealed that anatase appeared over 800 Moreover, increase temperature, content first increased then decreased, rutile gradually increased. At specific structure formed where coexist. Anatase atoms compete atoms, increasing converted rutile. reduced high temperatures, improving quality. can improve efficiency nanometers have good prospect for application. Therefore, studying essential.