First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni

doi:10.1088/1674-1056/23/11/117102

中国物理B ›› 2014, Vol. 23 ›› Issue (11): 117102-117102.doi: 10.1088/1674-1056/23/11/117102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni

李春霞^{a b c}, 党随虎^{a b c}, 王丽萍^{a b}, 张彩丽^{a b}, 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

收稿日期:2014-03-31 修回日期:2014-05-21 出版日期:2014-11-15 发布日期:2014-11-15
基金资助:
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).

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

Received:2014-03-31 Revised:2014-05-21 Online:2014-11-15 Published:2014-11-15
Contact: Han Pei-De E-mail:hanpeide@126.com,hanpeide@tyut.edu.cn
Supported by:
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).

摘要/Abstract

摘要：

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 γ_max, thereby the second partial resulting from the dislocation tends to reside and move on to the next layer.

关键词: first principles, generalized stacking fault energy, Nickel based alloys, strength and ductility

Abstract:

Key words: first principles, generalized stacking fault energy, Nickel based alloys, strength and ductility

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.15.Nc (Total energy and cohesive energy calculations) 71.20.Be (Transition metals and alloys) 73.20.At (Surface states, band structure, electron density of states)

李春霞, 党随虎, 王丽萍, 张彩丽, 韩培德. First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni[J]. 中国物理B, 2014, 23(11): 117102-117102.

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[J]. Chin. Phys. B, 2014, 23(11): 117102-117102.

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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

First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni

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