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Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering

Li, Guodong and An, Qi and Aydemir, Umut and Goddard, William A., III and Wood, Max and Zhai, Pengcheng and Zhang, Qingjie and Snyder, G. Jeffrey (2016) Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering. Journal of Materials Chemistry A, 4 (38). pp. 14625-14636. ISSN 2050-7488. doi:10.1039/c6ta04123j.

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TiNiSn based half-Heusler (HH) compounds exhibit excellent thermoelectric (TE) performance. In realistic thermoelectric applications, high strength, high toughness TiNiSn based TE devices are required. To illustrate the failure mechanism of TiNiSn, we applied density functional theory to investigate the response along various tensile and shear deformations. We find that shearing along the (111)/〈110〉 slip system has the lowest ideal shear strength of 10.52 GPa, indicating that it is the most plausible slip system under pressure. The Ni–Sn covalent bond is more rigid than the Ni–Ti and Ti–Sn ionic bonds. The TiSn framework resists external deformation until the maximum shear stress. The softening of the Ti–Sn ionic bond leads to the decreased rigidity of the TiSn framework in TiNiSn, resulting in reversible plastic deformation before failure. Further shear deformation leads to the breakage of the Ti–Sn bond, hence resulting in the collapse of the TiSn framework and structural failure of TiNiSn. To improve the ideal strength, we suggest a sub-structure engineering approach leading to improved rigidity of the TiSn framework. Here, we find that the substitution of Ti by Hf and Zr can enhance the ideal shear strength to 12.17 GPa in Hf_(0.5)Zr_(0.5)NiSn, which is attributed to a more rigid XSn (X = Hf and Zr) framework compared to TiSn.

Item Type:Article
Related URLs:
URLURL TypeDescription
Li, Guodong0000-0002-4761-6991
An, Qi0000-0003-4838-6232
Aydemir, Umut0000-0003-1164-1973
Goddard, William A., III0000-0003-0097-5716
Wood, Max0000-0003-2758-6155
Zhai, Pengcheng0000-0002-5737-5220
Snyder, G. Jeffrey0000-0003-1414-8682
Additional Information:© 2016 The Royal Society of Chemistry. Received 17th May 2016; Accepted 22nd August 2016; First published online 23 Aug 2016. This work is partially supported by the National Basic Research Program of China (973-program) under Project no. 2013CB632505, the 111 Project of China under Project no. B07040, Materials Project by Department of Energy Basic Energy Sciences Program under Grant No. EDCBEE, DOE Contract DE-AC02-05CH11231, and China Postdoctoral Science Foundation (408-32200031). Q. A. and W. A. G. were supported by the Defense Advanced Research Projects Agency (W31P4Q-13-1-0010, program manager, John Paschkewitz) and by the National Science Foundation (DMR-1436985, program manager, John Schlueter). U.A. acknowledges the financial assistance of The Scientific and Technological Research Council of Turkey.
Funding AgencyGrant Number
National Basic Research Program of China2013CB632505
111 Project of ChinaB07040
Department of Energy (DOE)EDCBEE
Department of Energy (DOE)DE-AC02-05CH11231
China Postdoctoral Science Foundation408-32200031
Defense Advanced Research Projects Agency (DARPA)W31P4Q-13-1-0010
Türkiye Bilimsel ve Teknolojik Araştırma Kurumu (TÜBİTAK)UNSPECIFIED
Issue or Number:38
Record Number:CaltechAUTHORS:20160913-084356683
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Official Citation:Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering Guodong Li, Qi An, Umut Aydemir, William A. Goddard III, Max Wood, Pengcheng Zhai, Qingjie Zhang and G. Jeffrey Snyder J. Mater. Chem. A, 2016,4, 14625-14636 DOI: 10.1039/C6TA04123J
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:70295
Deposited By: Ruth Sustaita
Deposited On:14 Sep 2016 00:04
Last Modified:11 Nov 2021 04:27

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