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	First-principles study of the electronic properties of gamma/gamma ' interface in ni based superalloys
	Geng, CY; Wang, CY; Wang, JT; Yu, T
刊名	Materials transactions
	2005-06-01
卷号	46期号:6页码:1122-1126
关键词	Superalloy Interface Ab initio calcualtuion Electronic structure
ISSN号	1345-9678
通讯作者	Geng, cy()
英文摘要	Electronic properties of the h- b- and c-doped gamma/gamma' interface in ni based superalloys are studied by means of the self-consistent full-potential linearized augmented-plane-wave method under generalized gradient approximation, it is shown that all the three impurities, h, b and c prefer to occupy the ni-rich octahedral interstitial sites at the gamma/gamma' interface. the calculated charge transfer suggests that the effect of h, b and c on the gamma/gamma' interface is localized. for the b and c cases. due to the hybridization between the p states of the impurity and the d states of the nearest-neighbor nickel atoms, the effect of both b and c is to strengthen the gamma/gamma' interface. in contrast for the h case, the h-s/ni-d hybridization results in a strong weakening of interplanar bonding and a slight enhancement of intraplanar ni - ni bonding on the interface planes, so that the effect of h is to decrease the cohesive strength of gamma/gamma' interface.
WOS关键词	SINGLE-CRYSTAL SUPERALLOYS ; GRAIN-BOUNDARIES ; NI3AL ; BORON ; EMBRITTLEMENT ; COHESION ; HYDROGEN ; NICKEL ; RE ; RU
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	JAPAN INST METALS
WOS记录号	WOS:000230275400010
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2373600
专题	物理研究所
通讯作者	Geng, CY
作者单位	1.Cent Iron & Steel Res Inst, Beijing 100081, Peoples R China 2.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China 3.Int Ctr Mat Phys Acad, New Delhi 110016, India 4.Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Geng, CY,Wang, CY,Wang, JT,et al. First-principles study of the electronic properties of gamma/gamma ' interface in ni based superalloys[J]. Materials transactions,2005,46(6):1122-1126.
APA	Geng, CY,Wang, CY,Wang, JT,&Yu, T.(2005).First-principles study of the electronic properties of gamma/gamma ' interface in ni based superalloys.Materials transactions,46(6),1122-1126.
MLA	Geng, CY,et al."First-principles study of the electronic properties of gamma/gamma ' interface in ni based superalloys".Materials transactions 46.6(2005):1122-1126.

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