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Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe

Huang, Min and Zhai, Pengcheng and Li, Guodong and An, Qi and Morozov, Sergey I. and Li, Wenjuan and Zhang, Qingjie and Goddard, William A., III (2022) Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe. Matter, 5 (6). pp. 1839-1852. ISSN 2590-2385. doi:10.1016/j.matt.2022.03.010. https://resolver.caltech.edu/CaltechAUTHORS:20220406-931504218

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Abstract

Coherent twin boundaries (CTBs) with the lowest interfacial energy provide a strong phonon-CTB scattering source to suppress the lattice thermal conductivity needed for thermoelectric properties, but the impact on mechanical properties of PbTe remains unexplored. We construct nanotwinned structures with Pb- or Te-terminated CTB (Pb- or Te-CTB) along (111) plane and employ molecular dynamics simulations to examine structural evolution. We find that Pb-CTBs weaken ionic Pb-Te bonds to generate an easy dislocation source at CTBs. Due to nucleation and motion of partial dislocations on each Pb-CTB plane driven by shear load, Pb-CTBs gradually migrate to Te-CTBs, which is accompanied by breaking and re-forming of Pb-Te bonds. This “catching bond” maintains structural integrity while dramatically enhancing deformability of nanotwinned PbTe. Dislocations move from Te-CTBs toward twin lamellae, resulting in the structural slippage and fracture. These findings provide a theoretical strategy to improve the ductility of PbTe-based semiconductors through TB engineering.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/j.matt.2022.03.010DOIArticle
ORCID:
AuthorORCID
Zhai, Pengcheng0000-0002-5737-5220
Li, Guodong0000-0002-7859-2400
An, Qi0000-0003-4838-6232
Morozov, Sergey I.0000-0001-6226-5811
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2022 Elsevier. Received 14 September 2021, Revised 21 February 2022, Accepted 14 March 2022, Available online 6 April 2022. This work was supported by the National Natural Science Foundation of China (no. 52022074, 92163119, and 92163212) and the Fundamental Research Funds for the Central Universities (no. 2020-YB-039). W.A.G. thanks NSF (CBET-2005250) for support. 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. We acknowledge Sandia National Laboratories for distributing the open-source MD software LAMMPS. Author contributions. Conceptualization, M.H., G.L., and P.Z.; methodology, M.H., G.L., and P.Z.; writing – original draft, M.H.; writing – review & editing, M.H., G.L., Q.A., and W.A.G.; validation, M.H. and W.L.; supervision, G.L., P.Z., and Q.Z.; funding acquisition, M.H., G.L., S.I.M., P.Z., and W.A.G.; resources, G.L., S.I.M., and Q.Z.; visualization, M.H. and W.L. The authors declare no competing interests. Data and code availability: Data supporting the findings of this paper are available within the article and its supplemental information files. Any additional information required to reanalyze the data reported in this paper is available from the lead contact upon request.
Funders:
Funding AgencyGrant Number
National Natural Science Foundation of China52022074
National Natural Science Foundation of China92163119
National Natural Science Foundation of China92163212
Fundamental Research Funds for the Central Universities2020-YB-039
NSFCBET-2005250
Russian Federation02.A03.21.0011
South Ural State UniversityUNSPECIFIED
Subject Keywords:nanotwin; ductile mechanism; CTB migration; catching bond; thermoelectric semiconductor
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1535
Issue or Number:6
DOI:10.1016/j.matt.2022.03.010
Record Number:CaltechAUTHORS:20220406-931504218
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20220406-931504218
Official Citation:Min Huang, Pengcheng Zhai, Guodong Li, Qi An, Sergey I. Morozov, Wenjuan Li, Qingjie Zhang, William A. Goddard, Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe, Matter, Volume 5, Issue 6, 2022, Pages 1839-1852, ISSN 2590-2385, https://doi.org/10.1016/j.matt.2022.03.010.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:114185
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:06 Apr 2022 13:37
Last Modified:12 Oct 2022 03:56

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