Effect of Co-Doping on the Stability of gamma '-Ni3Al: A First-Principles Study

	Effect of Co-Doping on the Stability of gamma '-Ni3Al: A First-Principles Study
	Li Yamin; Chen Yinping; Liu Hongjun
	2020-08
发表期刊	RARE METAL MATERIALS AND ENGINEERING
ISSN	1002-185X
卷号	49 期号:8 页码:2746-2753
摘要	The effect of Co-doping on the stability of gamma'-Ni3Al was investigated by first-principles density functional theory. The optimal parameters were determined by comparing the simulations and experimental results. Based on the plane wave pseudopotential method, the crystal structure, total energy, formation enthalpy, cohesive energy, electronic density of states and electron density difference of gamma'-Ni3Al phases were calculated, which were used to analyze the stability and bonding characteristics of the crystal structure. The results indicate that the structure of unit cell is more stable after the Al atom is replaced by Co atom. In the range from -10 eV to Fermi energy, the orbital hybridization among Co (Ni) 3d electrons and Al s, p electrons occurs, and the charge transfer among atoms increases obviously, which enhances the covalent bonding in doped gamma' phases. When the Co atom replaces the Al atom instead of the Ni atom, the number of bonding electrons increases at low Fermi energy, and surrounding valence electron interactions are enhanced, so the stability gamma'-Ni3Al phase will be improved. Finally, the simulation results were confirmed by long time aging heat treatment experiments of Inconel 718 alloy.
关键词	first-principles gamma ' phase electronic structure stability
收录类别	SCIE
语种	中文
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000569928800027
出版者	NORTHWEST INST NONFERROUS METAL RESEARCH
来源库	WOS
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/155127
专题	材料科学与工程学院国际教育学院
通讯作者	Li Yamin
作者单位	Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
第一作者单位	省部共建有色金属先进加工与再利用国家重点实验室
通讯作者单位	省部共建有色金属先进加工与再利用国家重点实验室
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
推荐引用方式 GB/T 7714	Li Yamin,Chen Yinping,Liu Hongjun. Effect of Co-Doping on the Stability of gamma '-Ni3Al: A First-Principles Study[J]. RARE METAL MATERIALS AND ENGINEERING,2020,49(8):2746-2753.
APA	Li Yamin,Chen Yinping,&Liu Hongjun.(2020).Effect of Co-Doping on the Stability of gamma '-Ni3Al: A First-Principles Study.RARE METAL MATERIALS AND ENGINEERING,49(8),2746-2753.
MLA	Li Yamin,et al."Effect of Co-Doping on the Stability of gamma '-Ni3Al: A First-Principles Study".RARE METAL MATERIALS AND ENGINEERING 49.8(2020):2746-2753.