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Compression Induced Deformation Twinning Evolution in Liquid-Like Cu₂Se

Huang, Ben and Li, Guodong and Xiao, Chenyang and Duan, Bo and Liu, Wenjuan and Zhai, Pengcheng and Goddard, William A., III (2022) Compression Induced Deformation Twinning Evolution in Liquid-Like Cu₂Se. ACS Applied Materials & Interfaces, 14 (16). pp. 18671-18681. ISSN 1944-8244. doi:10.1021/acsami.2c00437.

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For practical applications of copper selenide (Cu₂Se) thermoelectric (TE) materials with liquid-like behavior, it is essential to determine the structure–property relations as a function of temperature. Here, we investigate β-Cu₂Se structure evolution during uniaxial compression over the temperature range of 400–1000 K using molecular dynamics simulations. We find that at temperatures above 800 K, Cu₂Se exhibits poor stability with breaking order that is described as a liquid-like or hybrid structure comprising a rigid Se sublattice and mobile Cu ions. A uniaxial load causes accumulated structural heterogeneity that is alleviated by diffusion-induced accommodation of local deformations. With increasing strain, the deformation mode changes into a combination of compression and shear, accompanied by restructuring in terms of twinning. Interestingly, in addition to a plastic behavior rarely found in inorganic semiconductors, we find that higher temperature promotes deformation twinning in liquid-like Cu₂Se, showing the role of thermal instability, including Cu diffusion, in structural adaptation and mechanical modulation. These findings reveal the micromechanism of hybrid structural evolution as well as performance tuning through twinning, which provides a theoretical guide toward advanced Cu₂Se TE materials design.

Item Type:Article
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URLURL TypeDescription Information
Huang, Ben0000-0002-5676-8225
Li, Guodong0000-0002-4761-6991
Duan, Bo0000-0003-0536-843X
Zhai, Pengcheng0000-0002-5737-5220
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2022 American Chemical Society. Received 8 January 2022. Accepted 29 March 2022. Published online 13 April 2022. This work is financially supported by the National Natural Science Foundation of China (Nos. 52022074, 52171220, and 51972253). B.H. appreciates the support from the Fundamental Research Funds for the Central Universities (WUT: 2019IVA117). W.A.G. gratefully acknowledges the support from US NSF (CBET-2005250). We thank Sandia National Laboratories for distributing the open source molecular dynamics code LAMMPS. The authors declare no competing financial interest.
Funding AgencyGrant Number
National Natural Science Foundation of China52022074
National Natural Science Foundation of China52171220
National Natural Science Foundation of China51972253
Fundamental Research Funds for the Central Universities2019IVA117
Subject Keywords:liquid-like thermoelectric material deformation twinning ionic diffusion plastic flow temperature effect
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Issue or Number:16
Record Number:CaltechAUTHORS:20220414-26525000
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Official Citation:Compression Induced Deformation Twinning Evolution in Liquid-Like Cu2Se Ben Huang, Guodong Li, Chenyang Xiao, Bo Duan, Wenjuan Li, Pengcheng Zhai, and William A. Goddard ACS Applied Materials & Interfaces Article ASAP DOI: 10.1021/acsami.2c00437
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:114308
Deposited By: George Porter
Deposited On:18 Apr 2022 22:59
Last Modified:30 Apr 2022 00:37

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