Anisotropic elasticity, sound velocity and thermal conductivity of TiO2 polymorphs from first principles calculations AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.061

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Highlights • Elastic constants and mechanical moduli are calculated for seven TiO2 polymorphs. • The anisotropy in sound velocity is discussed by solving Chriestoffel equation. • The minimum thermal conductivities are evaluated by Cahill–Pohl and Cahill models. We have investigated the anisotropies in mechanical properties, sound velocity and thermal conductivity of seven TiO2 polymorphs using the computed elastic constants by PBEsol functional. The computed equilibrium lattice constants in this work are in agreement with those experimental values. We plot the planar contours of Young’s moduli and sound velocities of TiO2 structures at several crystallographic planes to reveal their anisotropic properties. The minimum thermal conductivities of them are calculated using either Cahill–Pohl model or Cahill model. Our results imply that TiO2 polymorphs have strong anisotropic elasticity, but they exhibit weak anisotropies in sound velocities. Otherwise, Cahill–Pohl model gives reasonable estimations for the minimum thermal conductivities for amorphous TiO2 structures. The anisotropy in sound velocity revealed by Christoffel equation can be considered as a good starting point for investigating the anisotropy of lattice thermal conductivity in a crystalline material. Graphical abstract Download : Download full-size image