Influence of lattice strain on the mechanical properties of CoSb3 skutterudites

Elemental doping has been widely employed to manipulate the electrical and thermal transport properties of thermoelectric materials, without considering the influence to mechanical properties. In skutterudites, electronegative S-dopants have been found to reduce the lattice thermal conductivity. However, the effect of the covalent S-Sb bond on the mechanical properties of CoSb3 skutterudites remains unexplored. Compressive strength, in particular, exhibits a significant reduction in S-doped skutterudites, measuring only 249 MPa, representing a nearly 50% decrease compared to binary skutterudites. Additionally, there is a noticeable drop in the elastic, bulk and shear modulus. With molecular dynamics calculations, the shear strength of S-doped skutterudites also follows a sharp drop at a small ultimate strain. The evolutions of atomic configurations reveal that the lattice strain induced by S-dopants softens the Sb-Sb bond, ultimately leading to structure collapse under low shear stress conditions. These findings underscore the necessity for a comprehensive approach to elemental doping in thermoelectric community.