Effects of chromium on structure and mechanical properties of vanadium：A first-principles study

doi:10.1088/1674-1056/22/10/106109

中国物理B ›› 2013, Vol. 22 ›› Issue (10): 106109-106109.doi: 10.1088/1674-1056/22/10/106109

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Effects of chromium on structure and mechanical properties of vanadium：A first-principles study

桂漓江^a, 刘悦林^b, 王伟田^b, 张颖^a, 吕广宏^a, 姚骏恩^a

a Department of Physics and Key Laboratory of Micro-nano Measurement-Manipulation and Physics (Ministry of Education), Beihang University, Beijing 100191, China;
b Department of Physics, Yantai University, Yantai 264005, China

收稿日期:2013-01-20 修回日期:2013-05-23 出版日期:2013-08-30 发布日期:2013-08-30
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51061130558) and the Natural Science Foundation of Shandong Province of China (Grant No. ZR2011AM014).

Effects of chromium on structure and mechanical properties of vanadium：A first-principles study

Gui Li-Jiang (桂漓江)^a, Liu Yue-Lin (刘悦林)^b, Wang Wei-Tian (王伟田)^b, Zhang Ying (张颖)^a, Lü Guang-Hong (吕广宏)^a, Yao Jun-En (姚骏恩)^a

a Department of Physics and Key Laboratory of Micro-nano Measurement-Manipulation and Physics (Ministry of Education), Beihang University, Beijing 100191, China;
b Department of Physics, Yantai University, Yantai 264005, China

Received:2013-01-20 Revised:2013-05-23 Online:2013-08-30 Published:2013-08-30
Contact: Liu Yue-Lin, Lü Guang-Hong E-mail:liuyl@ytu.edu.cn;lgh@buaa.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51061130558) and the Natural Science Foundation of Shandong Province of China (Grant No. ZR2011AM014).

摘要/Abstract

摘要： Stability and diffusion of chromium (Cr) in vanadium (V), the interaction of Cr with vacancies, and the ideal mechanical properties of V are investigated by first-principles calculations. A single Cr atom is energetically favored in the substitution site. Vacancy plays a key role in the trapping of Cr in V. A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV. The first-principles computational tensile test (FPCTT) shows that the ideal tensile strength is 19.1 GPa at the strain of 18% along the [100] direction for the ideal V single crystal, while it decreases to 16.4 GPa at a strain of 12% when one impurity Cr atom is introduced in a 128-atom V supercell. For shear deformation along the most preferable {110}<111> slip system in V, we found that one substitutional Cr atom can decrease the cleavage energy (γ_cl) and simultaneously increase the unstable stacking fault energy (γ_us) in comparison with the ideal V case. The reduced ratio of γ_cl/γ_us in comparison with pure V suggests that the presence of Cr can decrease the ductility of V.

关键词: vanadium, chromium, structure, mechanical properties, first-principles

Abstract: Stability and diffusion of chromium (Cr) in vanadium (V), the interaction of Cr with vacancies, and the ideal mechanical properties of V are investigated by first-principles calculations. A single Cr atom is energetically favored in the substitution site. Vacancy plays a key role in the trapping of Cr in V. A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV. The first-principles computational tensile test (FPCTT) shows that the ideal tensile strength is 19.1 GPa at the strain of 18% along the [100] direction for the ideal V single crystal, while it decreases to 16.4 GPa at a strain of 12% when one impurity Cr atom is introduced in a 128-atom V supercell. For shear deformation along the most preferable {110}<111> slip system in V, we found that one substitutional Cr atom can decrease the cleavage energy (γ_cl) and simultaneously increase the unstable stacking fault energy (γ_us) in comparison with the ideal V case. The reduced ratio of γ_cl/γ_us in comparison with pure V suggests that the presence of Cr can decrease the ductility of V.

Key words: vanadium, chromium, structure, mechanical properties, first-principles

中图分类号:

61.82.Bb

62.20.-x (Mechanical properties of solids) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

桂漓江, 刘悦林, 王伟田, 张颖, 吕广宏, 姚骏恩. Effects of chromium on structure and mechanical properties of vanadium：A first-principles study[J]. 中国物理B, 2013, 22(10): 106109-106109.

Gui Li-Jiang (桂漓江), Liu Yue-Lin (刘悦林), Wang Wei-Tian (王伟田), Zhang Ying (张颖), Lü Guang-Hong (吕广宏), Yao Jun-En (姚骏恩). Effects of chromium on structure and mechanical properties of vanadium：A first-principles study[J]. Chin. Phys. B, 2013, 22(10): 106109-106109.

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Effects of chromium on structure and mechanical properties of vanadium：A first-principles study

Effects of chromium on structure and mechanical properties of vanadium：A first-principles study

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