First-principle Study of the Effects of Cu Doped on γ' Phase

doi:10.11896/cldb.18080018

	First-principle Study of the Effects of Cu Doped on γ' Phase
	Li, Yamin; Jiang, Lu; Zhao, Wang; Chen, Yinping
刊名	Cailiao Daobao/Materials Reports
	2019-09-25
卷号	33 期号:9 页码:3085-3088
关键词	Aluminum Binary alloys Calculations Electronic structure Nickel Nickel compounds Calculation results Density difference First principles First-principle study Formation enthalpy Inconel 718 alloy Orbital hybridization Plane wave methods
ISSN号	1005023X
DOI	10.11896/cldb.18080018
英文摘要	Experiments show that the addition of trace amounts of Cu have a great influence on the microstructure of Inconel 718 alloy, however the inf-luence mechanism of Cu on the γ' phase (Ni3Al) of Inconel 718 alloy is still unclear. In this work, the effects of Cu on the geometry and electronic structure of γ' phase (Ni3Al) were investigated based on the first-principles pseudo-potential plane wave method on the atomic scale. The total energy, formation enthalpy and cohesive energy were calculated. The density of the states and electon density difference were studied on the stability of different phases. The calculation results show that Cu has a tendency to occupy the position of Al atoms after Cu-doped Ni3Al system. The addition of Cu changes the lattice constant of the system; the 3d electrons of Cu have weak orbital hybridization with the surrounding Ni 3d electrons and Al 3p electrons; Cu-doped causes the covalent bond weakened between the Ni and the Al in the system. Therefore, the stability of γ' phase (Ni3Al) is reduced with Cu-doped. © 2019, Materials Review Magazine. All right reserved.
语种	中文
出版者	Cailiao Daobaoshe/ Materials Review
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/115385]
专题	材料科学与工程学院
作者单位	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	Li, Yamin,Jiang, Lu,Zhao, Wang,et al. First-principle Study of the Effects of Cu Doped on γ' Phase[J]. Cailiao Daobao/Materials Reports,2019,33(9):3085-3088.
APA	Li, Yamin,Jiang, Lu,Zhao, Wang,&Chen, Yinping.(2019).First-principle Study of the Effects of Cu Doped on γ' Phase.Cailiao Daobao/Materials Reports,33(9),3085-3088.
MLA	Li, Yamin,et al."First-principle Study of the Effects of Cu Doped on γ' Phase".Cailiao Daobao/Materials Reports 33.9(2019):3085-3088.