First-principles study of the influence of lattice misfit on the segregation behaviors or hydrogen and boron in the Ni-Ni3Al system

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	First-principles study of the influence of lattice misfit on the segregation behaviors or hydrogen and boron in the Ni-Ni3Al system
	Y. X. Wu; X. Y. Li; Y. M. Wang
	2007
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	55 期号:14 页码:4845-4852
摘要	A first-principles method is employed to investigate the segregation behaviors of hydrogen and boron in Ni-based and Ni3Al-based alloys using two models. Chemical binding energy analysis shows that both boron and hydrogen are able to segregate to the interstices in the Ni phase, Ni3Al phase and Ni/Ni3Al interface. Boron, however, is bound to its neighbor atoms more tightly than hydrogen in both models and its stable state exists over a broader lattice misfit range compared with hydrogen. The bond order analysis we have proposed reveals the origin of the boron-induced ductility and hydrogen-induced embrittlement at the Ni/Ni3Al interface with different lattice misfit. The calculations indicate that hydrogen causes more severe embrittlement at the Ni/Ni3Al interface in Ni3Al-based than in Ni-based alloys. Furthermore, it is found that the boron-induced ductility and hydrogen-induced embrittlement are changed, and thus controllable, by the lattice misfit. Our results provide a quantitative explanation of many experimental phenomena caused by the addition of boron and hydrogen to Ni-based and Ni3Al-based alloys. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	chinese acad sci, met res inst, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, met res inst, mat special environm dept, shenyang 110016, peoples r china.;wang, ym (reprint author), chinese acad sci, met res inst, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Interface Embrittlement Ductility Lattice Misfit First-principles Nickel-base Superalloy Grain-boundary Cohesion Single-crystal Superalloys Polycrystalline Ni3al Electronic-structure Environmental Embrittlement Ni/ni3al Interface Creep Deformation Fracture Ni
URL	查看原文
WOS记录号	WOS:000248823200027
引用统计	被引频次：43[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/321006/33931
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. X. Wu,X. Y. Li,Y. M. Wang. First-principles study of the influence of lattice misfit on the segregation behaviors or hydrogen and boron in the Ni-Ni3Al system[J]. Acta Materialia,2007,55(14):4845-4852.
APA	Y. X. Wu,X. Y. Li,&Y. M. Wang.(2007).First-principles study of the influence of lattice misfit on the segregation behaviors or hydrogen and boron in the Ni-Ni3Al system.Acta Materialia,55(14),4845-4852.
MLA	Y. X. Wu,et al."First-principles study of the influence of lattice misfit on the segregation behaviors or hydrogen and boron in the Ni-Ni3Al system".Acta Materialia 55.14(2007):4845-4852.