CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni |
Li Chun-Xia (李春霞)a b c, Dang Sui-Hu (党随虎)a b c, Wang Li-Ping (王丽萍)a b, Zhang Cai-Li (张彩丽)a b, Han Pei-De (韩培德)a b |
a Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024, China;
b College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
c College of Physics and Electronic Engineering, Yangtze Normal University, Chongqing 408003, China |
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Abstract We analyze the influences of interstitial atoms on the generalized stacking fault energy (GSFE), strength, and ductility of Ni by first-principles calculations. Surface energies and GSFE curves are calculated for the <112> (111) and <101> (111) systems. Because of the anisotropy of the single crystal, the addition of interstitials tends to promote the strength of Ni by slipping along the <101> direction while facilitating plastic deformation by slipping along the <112> direction. There is a different impact on the mechanical behavior of Ni when the interstitials are located in the slip plane. The evaluation of the Rice criterion reveals that the addition of the interstitials H and O increases the brittleness in Ni and promotes the probability of cleavage fracture, while the addition of S and N tends to increase the ductility. Besides, P, H, and S have a negligible effect on the deformation tendency in Ni, while the tendency of partial dislocation is more prominent with the addition of N and O. The addition of interstitial atoms tends to increase the high-energy barrier γmax, thereby the second partial resulting from the dislocation tends to reside and move on to the next layer.
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Received: 31 March 2014
Revised: 21 May 2014
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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71.20.Be
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(Transition metals and alloys)
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73.20.At
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(Surface states, band structure, electron density of states)
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Fund: Project supported by the National Natural Science Foundation of China (Grant No 51371123), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 2013140211003), the Natural Science Foundation of Shanxi Science Technological Commission, China (Grant No. 2014011002), and the Scientific and Technological Research Program of Chongqing Municipal Education Commission, China (Grant No. KJ131315). |
Corresponding Authors:
Han Pei-De
E-mail: hanpeide@126.com,hanpeide@tyut.edu.cn
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Cite this article:
Li Chun-Xia (李春霞), Dang Sui-Hu (党随虎), Wang Li-Ping (王丽萍), Zhang Cai-Li (张彩丽), Han Pei-De (韩培德) First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni 2014 Chin. Phys. B 23 117102
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