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Published February 21, 2018 | Supplemental Material
Journal Article Open

Grain Boundaries Softening Thermoelectric Oxide BiCuSeO

Abstract

Engineering grain boundaries (GBs) are effective in tuning the thermoelectric (TE) properties of TE materials, but the role of GB on mechanical properties, which is important for their commercial applications, remains unexplored. In this paper, we apply ab initio method to examine the ideal shear strength and failure mechanism of GBs in TE oxide BiCuSeO. We find that the ideal shear strength of the GB is much lower than that of the ideal single crystal. The atomic rearrangements accommodating the lattice and neighbor structure mismatch between different grains leads to the much weaker GB stiffness compared with grains. Failure of the GBs arises from either the distortion of the Cu–Se layers or the relative slip between Bi–O and Cu–Se layers. This work is crucial to illustrate the deformation of GBs, laying the basis for the development and design of mechanically robust polycrystalline TE materials.

Additional Information

© 2018 American Chemical Society. Received: December 22, 2017; Accepted: February 5, 2018; Published: February 5, 2018. The authors acknowledge support by the 111 Project of China under Project No. B07040, the NSF of China under Project No. 51772231. S.I.M. is thankful for the support by Act 211 Government of the Russian Federation, under No. 02.A03.21.0011, and by the Supercomputer Simulation Laboratory of South Ural State University. The authors declare no competing financial interest.

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