First-principles study of the electronic properties of gamma/gamma ' interface in Ni based superalloys

IMR OpenIR

	First-principles study of the electronic properties of gamma/gamma ' interface in Ni based superalloys
	C. Y. Geng; C. Y. Wang; J. T. Wang; T. Yu
	2005
发表期刊	Materials Transactions
ISSN	1345-9678
卷号	46 期号:6 页码:1122-1126
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.
部门归属	cent iron & steel res inst, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. int ctr mat phys acad, new delhi 110016, india. chinese acad sci, inst phys, beijing 100080, peoples r china.;geng, cy (reprint author), cent iron & steel res inst, beijing 100081, peoples r china
关键词	Superalloy Interface Ab Initio Calcualtuion Electronic Structure Single-crystal Superalloys Grain-boundaries Ni3al Boron Embrittlement Cohesion Hydrogen Nickel Re Ru
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34847
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Y. Geng,C. Y. Wang,J. T. Wang,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	C. Y. Geng,C. Y. Wang,J. T. Wang,&T. Yu.(2005).First-principles study of the electronic properties of gamma/gamma ' interface in Ni based superalloys.Materials Transactions,46(6),1122-1126.
MLA	C. Y. Geng,et al."First-principles study of the electronic properties of gamma/gamma ' interface in Ni based superalloys".Materials Transactions 46.6(2005):1122-1126.