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Micro- and Macro- Mechanical Properties of Thermoelectric Lead Chalcogenides

Li, Guodong and Aydemir, Umut and Duan, Bo and Agne, Matthias T. and Wang, Hongtao and Wood, Max and Zhang, Qingjie and Zhai, Pengcheng and Goddard, William A., III and Snyder, G. Jeffrey (2017) Micro- and Macro- Mechanical Properties of Thermoelectric Lead Chalcogenides. ACS Applied Materials & Interfaces, 9 (46). pp. 40488-40496. ISSN 1944-8244.

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[img] PDF (Shear deformation mechanisms of PbTe along the (111)/⟨11̅0⟩ and (111)/⟨112̅⟩ slip systems; tensile deformation mechanisms of PbTe along the [11̅0] and [111] directions; shear deformation mechanisms of PbSe and PbS along the (001)/⟨100⟩ slip system...) - Supplemental Material
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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^(1/2) based on its ideal stress–strain relation, which is in good agreement with our experimental measurement of 0.59 MPa m^(1/2). We find that softening and breaking of the ionic Pb–Te bond leads to the structural collapse. To improve the mechanical strength of PbTe, we suggest strengthening the structural stiffness of the ionic Pb–Te framework through an alloying strategy, such as alloying PbTe with isotypic PbSe or PbS. This point defect strategy has a great potential to develop high-performance PbTe-based materials with robust mechanical properties, which may also be applied to other materials and applications.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Li, Guodong0000-0002-4761-6991
Aydemir, Umut0000-0003-1164-1973
Duan, Bo0000-0003-0536-843X
Agne, Matthias T.0000-0001-8270-5730
Wood, Max0000-0003-2758-6155
Zhai, Pengcheng0000-0002-5737-5220
Goddard, William A., III0000-0003-0097-5716
Snyder, G. Jeffrey0000-0003-1414-8682
Additional Information:© 2017 American Chemical Society. Received: October 14, 2017; Accepted: November 3, 2017; Published: November 3, 2017. This work is partially supported by the National Basic Research Program of China (973-program) under Project no. 2013CB632505 and the 111 Project of China under Project no. B07040. We would like to acknowledge the Jet Propulsion Laboratory, California Institute of Technology, as a funding source under a contract with the National Aeronautics and Space Administration, which was supported by the NASA Science Missions Directorate’s Radioisotope Power Systems Technology Advancement Program. W.A.G. was supported by DARPA W31P4Q13-1-0010. B.D. was supported by National Natural Science Foundation of China (No. 51772231). The authors declare no competing financial interest.
Funding AgencyGrant Number
National Basic Research Program of China2013CB632505
111 Project of ChinaB07040
Defense Advanced Research Projects Agency (DARPA)W31P4Q13-1-0010
National Natural Science Foundation of China51772231
Subject Keywords:PbTe-based thermoelectric materials, macroscopic mechanical properties
Issue or Number:46
Record Number:CaltechAUTHORS:20171103-100430602
Persistent URL:
Official Citation:Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. Guodong Li, Umut Aydemir, Bo Duan, Matthias T. Agne, Hongtao Wang, Max Wood, Qingjie Zhang, Pengcheng Zhai, William A. Goddard, III, and G. Jeffrey Snyder. ACS Applied Materials & Interfaces 2017 9 (46), 40488-40496. DOI: 10.1021/acsami.7b15651
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:82933
Deposited By: Tony Diaz
Deposited On:03 Nov 2017 17:22
Last Modified:09 Mar 2020 13:19

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