Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination

doi:10.1088/1674-1056/23/3/037102

中国物理B ›› 2014, Vol. 23 ›› Issue (3): 37102-037102.doi: 10.1088/1674-1056/23/3/037102

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

Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination

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 of Ministry of Education, 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:2013-08-05 修回日期:2013-09-02 出版日期:2014-03-15 发布日期:2014-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51371123), the Specialized Research Foundation of the Doctoral Program for Institution of Higher Education of China (Grant No. 2013140211003), the Science and Technology Research Project of Municipal Education Commission of Chongqin, China (Grant Nos. KJ131308 and KJ131315), and the Natural Science Foundation of Science and Technology Commission of Chongqin, China (Grant No. cstc2012jjA90017).

Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination

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 of Ministry of Education, 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:2013-08-05 Revised:2013-09-02 Online:2014-03-15 Published:2014-03-15
Contact: Han Pei-De E-mail:hanpeide@tyut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51371123), the Specialized Research Foundation of the Doctoral Program for Institution of Higher Education of China (Grant No. 2013140211003), the Science and Technology Research Project of Municipal Education Commission of Chongqin, China (Grant Nos. KJ131308 and KJ131315), and the Natural Science Foundation of Science and Technology Commission of Chongqin, China (Grant No. cstc2012jjA90017).

摘要/Abstract

摘要： Effects of Cr, Mo, and Nb on the ferritic stainless steel ∑(210) grain boundary and intragranularity are investigated using the first-principles principle. Different positions of solute atoms are considered. Structural stability is lowered by Cr doping and enhanced by Mo and Nb doping. A ranking on the effect of solute atoms enhancing the cohesive strength of the grain boundary, from the strongest to the weakest is Cr, Mo, and Nb. Cr clearly prefers to locate in the intragranular region of Fe rather than in the grain boundary, while Mo and Nb tend to segregate to the grain boundary. Solute Mo and Nb atoms possess a strong driving force for segregation to the grain boundary from the intragranular region, which increases the grain boundary embrittlement. For Mo-and Nb-doped systems, a remarkable quantity of electrons accumulate in the region close to Mo (Nb). Therefore, the bond strength may increase. With Cr, Mo, and Nb additions, an anti-parallel island is formed around the center of the grain boundary.

关键词: first-principles principle, grain boundary cohesion, electronic properties, ferritic stainless steel

Abstract: Effects of Cr, Mo, and Nb on the ferritic stainless steel ∑(210) grain boundary and intragranularity are investigated using the first-principles principle. Different positions of solute atoms are considered. Structural stability is lowered by Cr doping and enhanced by Mo and Nb doping. A ranking on the effect of solute atoms enhancing the cohesive strength of the grain boundary, from the strongest to the weakest is Cr, Mo, and Nb. Cr clearly prefers to locate in the intragranular region of Fe rather than in the grain boundary, while Mo and Nb tend to segregate to the grain boundary. Solute Mo and Nb atoms possess a strong driving force for segregation to the grain boundary from the intragranular region, which increases the grain boundary embrittlement. For Mo-and Nb-doped systems, a remarkable quantity of electrons accumulate in the region close to Mo (Nb). Therefore, the bond strength may increase. With Cr, Mo, and Nb additions, an anti-parallel island is formed around the center of the grain boundary.

Key words: first-principles principle, grain boundary cohesion, electronic properties, ferritic stainless steel

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. Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination[J]. 中国物理B, 2014, 23(3): 37102-037102.

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). Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination[J]. Chin. Phys. B, 2014, 23(3): 37102-037102.

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Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination

Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination

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