Unraveling the formation mechanism of hydrogenated vacancy at γ-Ni/γ'-Ni3Al phase interface and its roles in interfacial stability and strength

doi:10.1016/j.commatsci.2021.110449

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	Unraveling the formation mechanism of hydrogenated vacancy at γ-Ni/γ'-Ni3Al phase interface and its roles in interfacial stability and strength
	Xue, Hong-Tao 1,2; Li, Ji-Zheng 1,2; Tang, Fu-Ling 1,2; Lu, Xue-Feng 1,2; Ren, Jun-Qiang 1,2
刊名	Computational Materials Science
	2021-06-15
卷号	194
关键词	Atoms Fracture Fracture toughness Hydrogen Hydrogen embrittlement Hydrogenation Interface states Nickel alloys Phase interfaces Single crystals Stability Superalloys First principle calculations Formation mechanism Griffith fracture work Hydrogen atoms Hydrogenated vacancy Interfacial fracture Interfacial stabilities Ni$-3$/Al Ni-based superalloys Γ/γ' phase interface
ISSN号	09270256
DOI	10.1016/j.commatsci.2021.110449
英文摘要	γ/γ' phase interfaces are hidden troubles that threaten the service safety of Ni-based single crystal superalloys due to their thermodynamic instabilities and lower mechanical strengths. To gain insights into the role of hydrogenated vacancy in the stability and cohesion of γ/γ' interfaces, the formation mechanism of hydrogenated vacancy at (0 0 1) γ-Ni/γ'-Ni3Al interface and its influences on interfacial stability and fracture strength were systematically studied by using first-principles calculations. Our results show that the short-range interplay between monovacancy and single hydrogen atom at (0 0 1) γ-Ni/γ'-Ni3Al interface causes the formation of Vac-H complex structure (i.e., hydrogenated vacancy) as separated by a certain distance rather than a direct recombination. The hydrogen atom in the first nearest-neighbor interstices of Ni vacancy (site 6) deviates from the interstitial centers to the vacancy, owing to the interattraction between monovacancy and hydrogen atom. The formation of hydrogenated vacancy at (0 0 1) γ-Ni/γ'-Ni3Al interface can promote the interfacial thermodynamic stability as compared with the vacancy-containing γ/γ' interface, but weaken the interfacial fracture strength and change the preferable fracture place of γ/γ' interface. The underlying mechanisms of stabilizing and weakening effects on the γ/γ' interface were revealed by using spin-polarized density of states and differential charge densities. © 2021 Elsevier B.V.
WOS研究方向	Materials Science
语种	英语
出版者	Elsevier B.V.
WOS记录号	WOS:000663137500002
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150762]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
作者单位	1.School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China 2.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou; 730050, China;
推荐引用方式 GB/T 7714	Xue, Hong-Tao,Li, Ji-Zheng,Tang, Fu-Ling,et al. Unraveling the formation mechanism of hydrogenated vacancy at γ-Ni/γ'-Ni3Al phase interface and its roles in interfacial stability and strength[J]. Computational Materials Science,2021,194.
APA	Xue, Hong-Tao,Li, Ji-Zheng,Tang, Fu-Ling,Lu, Xue-Feng,&Ren, Jun-Qiang.(2021).Unraveling the formation mechanism of hydrogenated vacancy at γ-Ni/γ'-Ni3Al phase interface and its roles in interfacial stability and strength.Computational Materials Science,194.
MLA	Xue, Hong-Tao,et al."Unraveling the formation mechanism of hydrogenated vacancy at γ-Ni/γ'-Ni3Al phase interface and its roles in interfacial stability and strength".Computational Materials Science 194(2021).