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Ductile deformation mechanism in semiconductor α-Ag_(2)S

Li, Guodong and An, Qi and Morozov, Sergey I. and Duan, Bo and Goddard, William A. and Zhang, Qingjie and Zhai, Pengcheng and Snyder, G. Jeffrey (2018) Ductile deformation mechanism in semiconductor α-Ag_(2)S. npj Computational Materials, 4 (1). Art. No. 44. ISSN 2057-3960. doi:10.1038/s41524-018-0100-0.

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Inorganic semiconductor α-Ag2S exhibits a metal-like ductile behavior at room temperature, but the origin of this high ductility has not been fully explored yet. Based on density function theory simulations on the intrinsic mechanical properties of α-Ag2S, its underlying ductile mechanism is attributed to the following three factors: (i) the low ideal shear strength and multiple slip pathways under pressure, (ii) easy movement of Ag–S octagon framework without breaking Ag−S bonds, and (iii) a metallic Ag−Ag bond forms which suppresses the Ag–S frameworks from slipping and holds them together. The easy slip pathways (or easy rearrangement of atoms without breaking bonds) in α-Ag2S provide insight into the understanding of the plastic deformation mechanism of ductile semiconductor materials, which is beneficial for devising and developing flexible semiconductor materials and electronic devices.

Item Type:Article
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URLURL TypeDescription Information
Li, Guodong0000-0002-4761-6991
An, Qi0000-0003-4838-6232
Morozov, Sergey I.0000-0001-6226-5811
Duan, Bo0000-0003-0536-843X
Goddard, William A.0000-0003-0097-5716
Zhai, Pengcheng0000-0002-5737-5220
Snyder, G. Jeffrey0000-0003-1414-8682
Additional Information:© The Author(s) 2018. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit Received: 22 May 2018. Revised: 28 June 2018. Accepted: 6 July 2018. Published online: 13 August 2018. This work is partially supported by NSF of China under No. 51772231, the 111 Project of China under Project no. B07040. Q.A. was supported by the National Science Foundation CMMI program under grant no. 1727428. S.M. was 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.
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National Natural Science Foundation of China51772231
111 Project of ChinaB07040
National Natural Science Foundation of China1727428
Government of the Russian Federation02.A03.21.0011
South Ural State UniversityUNSPECIFIED
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ID Code:88851
Deposited By: Donna Wrublewski
Deposited On:16 Aug 2018 19:55
Last Modified:16 Nov 2021 00:30

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