Effect of zinc-doping on tensile strength of Σ5 bcc Fe symmetric tilt grain boundary

被引：29

作者：

Peng, Wangjun ^{[1
,2
,3
]}

Peng, Hao ^{[1
,2
,3
]}

Wu, Guangxin ^{[1
,3
]}

Zhang, Jieyu ^{[1
,2
,3
]}

机构：

[1] Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200072, Peoples R China

[2] Shanghai Univ, Shanghai Key Lab Adv Ferromet, Shanghai 200072, Peoples R China

[3] Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2020年 / 171卷

基金：

中国国家自然科学基金;

关键词：

FPCTT; Sigma 5 [100] 36.8 degrees bcc Fe STGB; Liquid zinc induced embrittlement; LIQUID-METAL EMBRITTLEMENT; TOTAL-ENERGY CALCULATIONS; SEGREGATION; PENETRATION; IRON; DECOHESION; NICKEL; GA;

D O I：

10.1016/j.commatsci.2019.109204

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Liquid-zinc-induced embrittlement in the Sigma 5 [100] 36.8 degrees symmetric tilt grain boundary (STGB) of bcc Fe is investigated using the first-principles computational tensile test (FPCTT). The result reveals that the strength and ductility of the grain boundary (GB) decrease after zinc doping. In addition, the effect of zinc on the chemical bond and electronic structure of the GB is investigated, and the result shows that Zn segregation either breaks or weakens the surrounding interface of the Fe (2)-Fe (-2) bond, reducing the bond strength. The reasons for the this reduction include both physical and electrochemical factors: The physical factor involves the expansion of the bcc Fe GB, the increase of the Fe (2)-Fe (-2) bond length, and the weakening of the Fe (2)-Fe (-2) bond strength by Zn, while the electrochemical factor involves the formation of a covalent bond between the Zn (1) and Fe (2) atoms, which reduces the charge density between the Fe (2) and Fe (-2) atoms and weakens the Fe (2)-Fe (-2) bond strength.

引用

页数：7

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