First-principles study on the ductility effect of zirconium and its distinct behavior from boron to restrain hydrogen-induced embrittlement in Ni-Ni3Al alloys

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	First-principles study on the ductility effect of zirconium and its distinct behavior from boron to restrain hydrogen-induced embrittlement in Ni-Ni3Al alloys
	Y. Wu; Y. M. Wang
	2008
发表期刊	Journal of Materials Science & Technology
ISSN	1005-0302
卷号	24 期号:2 页码:165-171
摘要	By studying a cluster model containing Ni region (phase), Ni3Al region (phase) and Ni/Ni3Al region (interface) with a first-principles method, the occupation behavior and the ductility effect of zirconium in a Ni-Ni3Al system were investigated. It is found that zirconium has a stronger segregation tendency to Ni region than to Ni3Al region. The bond order analyses based on Rice-Wang model and the maximum theoretical shear stress model, however, show that zirconium has different degrees of ductility effect in these three regions, which originates from its different ability to increase the Griffith work of interfacial cleavage 2(gamma int) and to decrease the maximum theoretical shear stress tau(max). In addition, it is revealed in this paper that the distinct behavior of zirconium from boron to restrain hydrogen-induced embrittlement can be attributed to their different influences on the crystalline and electronic structures in Ni-Ni3Al alloys.
部门归属	[wu, yuxi; wang, yuanming] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [wu, yuxi] anhui univ technol, grad sch ahut, maanshan 243002, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Interface Occupation Behavior Embrittlement Ductility Grain-boundary Cohesion Environmental Embrittlement Electronic-structure Polycrystalline Ni3al Ni/ni3al Interface Molecular Cluster Lattice Misfit Segregation Impurities Strength
URL	查看原文
WOS记录号	WOS:000254637200006
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33218
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Wu,Y. M. Wang. First-principles study on the ductility effect of zirconium and its distinct behavior from boron to restrain hydrogen-induced embrittlement in Ni-Ni3Al alloys[J]. Journal of Materials Science & Technology,2008,24(2):165-171.
APA	Y. Wu,&Y. M. Wang.(2008).First-principles study on the ductility effect of zirconium and its distinct behavior from boron to restrain hydrogen-induced embrittlement in Ni-Ni3Al alloys.Journal of Materials Science & Technology,24(2),165-171.
MLA	Y. Wu,et al."First-principles study on the ductility effect of zirconium and its distinct behavior from boron to restrain hydrogen-induced embrittlement in Ni-Ni3Al alloys".Journal of Materials Science & Technology 24.2(2008):165-171.