Type-I clathrate Ba8Au6Ge40, possessing an interesting structure stacked by polyhedrons, is a potential "phonon-glass, electron-crystal" thermoelectric material. However, the mechanical properties of Ba8Au6Ge40 vital for industrial applications have not been clarified. Here, we report the first density functional theory calculations of the intrinsic mechanical properties of thermoelectric clathrate Ba8Au6Ge40. Among the different loading directions, the {110}/⟨001⟩ shearing and ⟨110⟩ tension are the weakest, with strengths of 4.51 and 6.64 GPa, respectively. Under {110}/⟨001⟩ shearing, the Ge-Ge bonds undergo significant stretching and twisting, leading to a severe distortion of the tetrakaidecahedral cage, giving rise to the fast softening of the flank Au-Ge bonds. At a strain of 0.2655, the Au-Ge bonds suddenly break, resulting in the collapse of the cage and the failure of the material. Under a ⟨110⟩ tension, the stretching of the Ge-Ge bonds keeps accelerating the softening of the Au-Ge bonds in the top/bottom hexagons, which releases the stress and disables the structure. The Au-Ge bonds are more rigid, contributing two-thirds of the structural deformation resistance. This work provides a new insight to understand the failure mechanisms of type-I clathrates with varied framework constitutions, which should help inform the design of robust thermoelectric clathrate materials.
Keywords: DFT; deformation mode; elastic properties; fracture toughness; stress−strain; thermoelectric clathrate.