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Grain Boundaries Softening Thermoelectric Oxide BiCuSeO

Li, Guodong and Hao, Shiqiang and Morozov, Sergey I. and Zhai, Pengcheng and Zhang, Qingjie and Goddard, William A. and Snyder, G. Jeffrey (2018) Grain Boundaries Softening Thermoelectric Oxide BiCuSeO. ACS Applied Materials & Interfaces, 10 (7). pp. 6772-6777. ISSN 1944-8244. doi:10.1021/acsami.7b19501.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Li, Guodong0000-0002-4761-6991
Morozov, Sergey I.0000-0001-6226-5811
Zhai, Pengcheng0000-0002-5737-5220
Goddard, William A.0000-0003-0097-5716
Snyder, G. Jeffrey0000-0003-1414-8682
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.
Funding AgencyGrant Number
111 Project of ChinaB07040
National Natural Science Foundation of China51772231
Government of the Russian Federation02.A03.21.0011
South Ural State UniversityUNSPECIFIED
Subject Keywords:Atomistic modeling; Micro-mechanics; Grain boundary softening; Thermoelectric oxide BiCuSeO
Issue or Number:7
Record Number:CaltechAUTHORS:20180207-071355111
Persistent URL:
Official Citation:Grain Boundaries Softening Thermoelectric Oxide BiCuSeO. Guodong Li, Shiqiang Hao, Sergey I. Morozov, Pengcheng Zhai, Qingjie Zhang, William A. Goddard, III, and G. Jeffrey Snyder. ACS Applied Materials & Interfaces 2018 10 (7), 6772-6777 DOI: 10.1021/acsami.7b19501
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:84698
Deposited By: Ruth Sustaita
Deposited On:07 Feb 2018 16:22
Last Modified:15 Nov 2021 20:22

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