Ab initio investigations of the elastic properties of chlorates and perchlorates

Abstract

Elastic properties of NaClO 3 , KClO 3 , LiClO 4 , NaClO 4 , and KClO 4 have been investigated from first principles by the method of linear combination of atomic orbitals in the gradient approximation of the density functional theory using CRYSTAL software. The elastic constants and moduli, hardness, Poisson’s ratio, and the anisotropy parameters have been calculated. The velocities of sound, the Debye temperature, the thermal conductivity, and the Grüneisen parameter have been estimated. It has been found that these compounds are mechanically stable, anisotropic, and ductile materials. The dependences of their elastic parameters on the atomic number of the cation have been calculated. The obtained results are in good agreement with the available experimental data.