| First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies,strength, and ductility of Ni |
| |
| 作者姓名： | 李春霞 党随虎 王丽萍 张彩丽 韩培德 |
| |
| 作者单位： | Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology;College of Materials Science and Engineering, Taiyuan University of Technology;College of Physics and Electronic Engineering, Yangtze Normal University |
| |
| 基金项目： | 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. KJ 131315）. |
| |
| 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） （ 1 1 1） systems. Because of the anisotropy of the single crystal, the addition of interstitials tends to promote the strength of Ni by slipping along the （10T） direction while facilitating plastic deformation by slipping along the （115） 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.
|
| 关 键 词： | 第一原理计算 堆垛层错能 原子 填隙 强度 Ni 广义 延性 |
First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies,strength, and ductility of Ni |
| |
| Institution: | [1]Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024, China; [2]College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China; [3]College of Physics and Electronic Engineering, Yangtze Normal University, Chongqing 408003, China |
| |
| Abstract: | first principles, generalized stacking fault energy, Nickel based alloys, strength and ductility |
| |
| Keywords: | first principles generalized stacking fault energy Nickel based alloys strength and ductility |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
