Effect of Cr on the generalized stacking fault energy of impure doped Ni (111) surface: a first-principles study

Chunxia Li (), Suihu Dang, Peide Han, Xiaoyu He and Xiaojiang Long
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Chunxia Li: Key Laboratory of Micro Nano Optoelectronic Devices and Intelligent Perception Systems, School of Electronic Information and Engineering, Yangtze Normal University
Suihu Dang: Key Laboratory of Micro Nano Optoelectronic Devices and Intelligent Perception Systems, School of Electronic Information and Engineering, Yangtze Normal University
Peide Han: College of Materials Science and Engineering, Taiyuan University of Technology
Xiaoyu He: Key Laboratory of Micro Nano Optoelectronic Devices and Intelligent Perception Systems, School of Electronic Information and Engineering, Yangtze Normal University
Xiaojiang Long: Key Laboratory of Micro Nano Optoelectronic Devices and Intelligent Perception Systems, School of Electronic Information and Engineering, Yangtze Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 8, 1-6

Abstract: Abstract In the present work, a systematic analysis of the microscopic plastic deformation mechanism and mechanical properties of interstitial impurities (H, O, N, S, and P) and Ni doped, or not doped, with Cr, was conducted based on generalized stacking fault energy curves generated via first-principles calculations. Focus has been put on the effects of Cr on plastic deformation for Ni doped interstitial impurities, upon the GPFE curve, with the aim to investigate the effects of Cr on the deformation mode and mechanical properties for doped Ni systems. It is found that a solid solution of Cr caused the tendency of partial dislocation in Ni. The evaluation of the Rice criterion reveals that Cr tends to decrease the ductility in Ni, and it cannot reverse interstitial H promoting the probability of cleavage fracture in Ni, while increases the ductility of O, P and S doped Ni, particular in O doped Ni, due to increasing the value of ductility D remarkably, so possibly changes the tendency of cleavage fracture. Besides, the solid solution of Cr is beneficial in promoting the dissociation of dislocation into fragments more easily in Ni, and enhances dislocation nucleation, while O, N, and S impurities have a slower rate of partial dislocation emission in Ni when interacting with Cr. Furthermore, Cr promotes the probability of twinning in Ni, and probably switches the deformation mechanism of H doped Ni from dislocation mediated slipping to twinning. Our study provides important insights toward the understanding and control of dislocation dynamics in doped Ni. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10013-x

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