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	Effect of element Re on the grain boundary cohesion of alpha-Fe
	Chen, ZZ ; Wang, CY
	2010-05-06 ; 2010-05-06
关键词	mechanical properties grain boundary first-principles electron theory PRINCIPLES DETERMINATION ELECTRONIC-STRUCTURE ALLOYING ELEMENTS EMBRITTLEMENT SEGREGATION PHOSPHORUS ENERGIES METALS BORON Physics, Multidisciplinary
中文摘要	The effect of Re segregation on the alpha-Fe Sigma 5 [001] (010) grain boundary (GB) is investigated by using a software called DMol and discrete variational method (DVM). Based on the Rice-Wang model, the calculated segregation energy and defect formation energy show that Re is a strong cohesive enhancer. We also calculated the interatomic energy (IE) and bond order (BO) of several atomic pairs to investigate the mechanism of the cohesive effect of Re microscopically and locally. The results show that IEs of atomic pairs formed by those atoms which cross the plane of GB are strengthened due to the segregation of Re, while the BOs of the corresponding pairs are slightly decreased. This discrepancy demonstrates that IE which contains the Hamiltonian of interaction between atoms is a good quantity to describe the bonding strength. The analysis suggests that the electronic effect between atomic pair which comes directly from Hamiltonian is the key factor. The charge density is also presented, and the result indicates that the bonding strength between the Fe atoms on the GB is enhanced clue to the segregation of Re, which is consistent with the analysis of IE.
语种	英语 ; 英语
出版者	CHINESE PHYSICAL SOC ; BEIJING ; P O BOX 603, BEIJING 100080, PEOPLES R CHINA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/14507]
专题	清华大学
推荐引用方式 GB/T 7714	Chen, ZZ,Wang, CY. Effect of element Re on the grain boundary cohesion of alpha-Fe[J],2010, 2010.
APA	Chen, ZZ,&Wang, CY.(2010).Effect of element Re on the grain boundary cohesion of alpha-Fe..
MLA	Chen, ZZ,et al."Effect of element Re on the grain boundary cohesion of alpha-Fe".(2010).

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