Elastic Properties of Rutile TiO₂ at High Temperature

Dependence of elastic properties on temperature for rutile TiO₂ is investigated by the Cambridge Serial Total Energy Package (CASTEP)
program in the frame of density function theory (DFT) and the quasi-harmonic Debye model. The six independent elastic constants of rutile TiO₂ at high temperature are theoretically obtained for the first time. It is found that with increasing temperature, the elastic constants will decrease monotonically. Moreover, we successfully obtain the polycrystalline moduli B_H and G_H, as well as the Debye temperature θ_D.