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Li G, Aydemir U, Duan B, et al. Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. ACS Appl Mater Interfaces. 2017;9(46):40488-40496doi: 10.1021/acsami.7b15651.
Li, G., Aydemir, U., Duan, B., Agne, M. T., Wang, H., Wood, M., Zhang, Q., Zhai, P., Goddard, W. A., & Snyder, G. J. (2017). Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. ACS applied materials & interfaces, 9(46), 40488-40496. https://doi.org/10.1021/acsami.7b15651
Li, Guodong, et al. "Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides." ACS applied materials & interfaces vol. 9,46 (2017): 40488-40496. doi: https://doi.org/10.1021/acsami.7b15651
Li G, Aydemir U, Duan B, Agne MT, Wang H, Wood M, Zhang Q, Zhai P, Goddard WA, Snyder GJ. Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. ACS Appl Mater Interfaces. 2017 Nov 22;9(46):40488-40496. doi: 10.1021/acsami.7b15651. Epub 2017 Nov 13. PMID: 29098851.
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ACS Appl Mater Interfaces. 2017 Nov 22;9(46):40488-40496. doi: 10.1021/acsami.7b15651. Epub 2017 Nov 13.

Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides.

ACS applied materials & interfaces

Guodong Li, Umut Aydemir, Bo Duan, Matthias T Agne, Hongtao Wang, Max Wood, Qingjie Zhang, Pengcheng Zhai, William A Goddard, G Jeffrey Snyder

Affiliations

  1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology , Wuhan 430070, China.
  2. Department of Materials Science and Engineering, Northwestern University , Evanston, Illinois 60208, United States.
  3. Department of Chemistry, Koc University , Sariyer, Istanbul 34450, Turkey.
  4. Materials and Process Simulation Center, California Institute of Technology , Pasadena, California 91125, United States.

PMID: 29098851 DOI: 10.1021/acsami.7b15651

Abstract

Both n- and p-type lead telluride (PbTe)-based thermoelectric (TE) materials display high TE efficiency, but the low fracture strength may limit their commercial applications. To find ways to improve these macroscopic mechanical properties, we report here the ideal strength and deformation mechanism of PbTe using density functional theory calculations. This provides structure-property relationships at the atomic scale that can be applied to estimate macroscopic mechanical properties such as fracture toughness. Among all the shear and tensile paths that are examined here, we find that the lowest ideal strength of PbTe is 3.46 GPa along the (001)/⟨100⟩ slip system. This leads to an estimated fracture toughness of 0.28 MPa m

Keywords: PbTe-based thermoelectric materials; macroscopic mechanical properties

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