Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

doi:10.1088/1674-1056/23/10/106107

›› 2014, Vol. 23 ›› Issue (10): 106107-106107.doi: 10.1088/1674-1056/23/10/106107

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

Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

李志武, 孔祥山, 刘伟, 刘长松, 方前峰

Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China

收稿日期:2013-11-07 修回日期:2014-04-04 出版日期:2014-10-15 发布日期:2014-10-15
基金资助:
Project supported by the National Magnetic Confinement Fusion Program (Grant No. 2011GB108004), the National Natural Science Foundation of China (Grant Nos. 91026002 and 91126002), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant Nos. KJCX2-YW-N35 and XDA03010303), and by the Center for Computation Science, Hefei Institutes of Physical Sciences.

Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

Li Zhi-Wu (李志武), Kong Xiang-Shan (孔祥山), Liu-Wei (刘伟), Liu Chang-Song (刘长松), Fang Qian-Feng (方前峰)

Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China

Received:2013-11-07 Revised:2014-04-04 Online:2014-10-15 Published:2014-10-15
Contact: Liu Chang-Song E-mail:csliu@issp.ac.cn
About author:61.66.Dk; 61.72.Mm; 28.52.Fa
Supported by:
Project supported by the National Magnetic Confinement Fusion Program (Grant No. 2011GB108004), the National Natural Science Foundation of China (Grant Nos. 91026002 and 91126002), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant Nos. KJCX2-YW-N35 and XDA03010303), and by the Center for Computation Science, Hefei Institutes of Physical Sciences.

摘要/Abstract

摘要： We investigate the segregation behavior of alloying atoms (Sr, Th, In, Cd, Ag, Sc, Au, Zn, Cu, Mn, Cr, and Ti) near Σ3 (111) [110] tilt symmetric grain boundary (GB) in tungsten and their effects on the intergranular embrittlement by performing first-principles calculations. The calculated segregation energies suggest that Ag, Au, Cd, In, Sc, Sr, Th, and Ti prefer to occupy the site in the mirror plane of the GB, while Cu, Cr, Mn, and Zn intend to locate at the first layer nearby the GB core. The calculated strengthening energies predict Sr, Th, In, Cd, Ag, Sc, Au, Ti, and Zn act as embrittlers while Cu, Cr, and Mn act as cohesion enhancers. The correlation of the alloying atom's metal radius with strengthening energy is strong enough to predict the strengthening and embrittling behavior of alloying atoms; that is, the alloying atom with larger metal radius than W acts as an embrittler and the one with smaller metal radius acts as a cohesion enhancer.

关键词: grain boundary segregation, strengthening and embrittling effect, alloying atom, first-principles calculations

Abstract: We investigate the segregation behavior of alloying atoms (Sr, Th, In, Cd, Ag, Sc, Au, Zn, Cu, Mn, Cr, and Ti) near Σ3 (111) [110] tilt symmetric grain boundary (GB) in tungsten and their effects on the intergranular embrittlement by performing first-principles calculations. The calculated segregation energies suggest that Ag, Au, Cd, In, Sc, Sr, Th, and Ti prefer to occupy the site in the mirror plane of the GB, while Cu, Cr, Mn, and Zn intend to locate at the first layer nearby the GB core. The calculated strengthening energies predict Sr, Th, In, Cd, Ag, Sc, Au, Ti, and Zn act as embrittlers while Cu, Cr, and Mn act as cohesion enhancers. The correlation of the alloying atom's metal radius with strengthening energy is strong enough to predict the strengthening and embrittling behavior of alloying atoms; that is, the alloying atom with larger metal radius than W acts as an embrittler and the one with smaller metal radius acts as a cohesion enhancer.

Key words: grain boundary segregation, strengthening and embrittling effect, alloying atom, first-principles calculations

中图分类号: (Alloys )

61.66.Dk

61.72.Mm (Grain and twin boundaries) 28.52.Fa (Materials)

李志武, 孔祥山, 刘伟, 刘长松, 方前峰. Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects[J]. , 2014, 23(10): 106107-106107.

Li Zhi-Wu (李志武), Kong Xiang-Shan (孔祥山), Liu-Wei (刘伟), Liu Chang-Song (刘长松), Fang Qian-Feng (方前峰). Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects[J]. Chin. Phys. B, 2014, 23(10): 106107-106107.

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Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

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