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
	2019-09-25
发表期刊	Cailiao Daobao/Materials Reports
ISSN	1005023X
卷号	33 期号:9 页码:3085-3088
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.
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
DOI	10.11896/cldb.18080018
收录类别	EI
语种	中文
出版者	Cailiao Daobaoshe/ Materials Review
EI入藏号	20194307591607
EI主题词	Copper
EI分类号	541.1 Aluminum ; 544.1 Copper ; 548.1 Nickel ; 921 Mathematics
来源库	Compendex
分类代码	541.1 Aluminum - 544.1 Copper - 548.1 Nickel - 921 Mathematics
引用统计	无
文献类型	期刊论文
条目标识符	https://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
第一作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
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.