Mechanical properties in thermoelectric oxides: ideal strength, deformation mechanism, and fracture toughness

Abstract

The recent dramatic improvements in high-performance thermoelectric (TE) oxides provide new exciting applications in the TE field, but the mechanical properties so important for engineering applications remain largely unexplored. Based on density functional theory (DFT) calculations, we report the ideal strength, deformation mechanism, and fracture toughness of such TE oxides as n-type ZnO and SrTiO3 and p-type BiCuSeO and NaCo2O4. The Zn-O and Ti-O bonds forming the 3D Zn-O and Ti-O frameworks dominate the deformation and failure mechanisms of ZnO and SrTiO3, respectively. Due to the higher stiffness of Ti-O octahedra compared with that of Zn-O tetrahedra, SrTiO3 exhibits more robust macro-mechanical properties such as elastic modulus and fracture toughness than ZnO. The Bi-Se and Na-O bonds, which couple the different 2D substructures, are responsible for the relative slip in BiCuSeO and NaCo2O4, respectively. Since the Zn-O and Ti-O bonds are much stronger than the Bi-Se and Na-O bonds, we find that n-type ZnO and SrTiO3 have a higher ideal strength and fracture toughness compared with p-type BiCuSeO and NaCo2O4. This work reveals that for TE module applications of oxides, it is most important to significantly improve the mechanical properties of the p-leg.