Institutional Repository of Coll Mat Sci & Engn
Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study | |
Li, Yamin; Chen, Yinping; Liu, Hongjun | |
2020-08-01 | |
发表期刊 | Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering |
ISSN | 1002185X |
卷号 | 49期号:8页码:2746-2753 |
摘要 | The effect of Co-doping on the stability of γ'-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 γ'-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 γ' 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 γ'-Ni3Al phase will be improved. Finally, the simulation results were confirmed by long time aging heat treatment experiments of Inconel 718 alloy. © 2020, Science Press. All right reserved. |
关键词 | Atoms Charge transfer Chemical bonds Density functional theory Electronic density of states Electrons Fermi level Heat treatment Nickel compounds Stability Bonding characteristics Bonding electrons Density difference First-principles density functional theory First-principles study Formation enthalpy Orbital hybridization Plane-wave pseudopotential method |
收录类别 | SCI ; EI |
语种 | 中文 |
WOS记录号 | WOS:000569928800027 |
出版者 | Science Press |
EI入藏号 | 20203909225476 |
EI主题词 | Crystal atomic structure |
EI分类号 | 537.1 Heat Treatment Processes - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 931.2 Physical Properties of Gases, Liquids and Solids - 931.3 Atomic and Molecular Physics |
来源库 | Compendex |
分类代码 | 537.1 Heat Treatment Processes - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 931.2 Physical Properties of Gases, Liquids and Solids - 931.3 Atomic and Molecular Physics |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/132352 |
专题 | 材料科学与工程学院 国际教育学院 |
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,Chen, Yinping,Liu, Hongjun. Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study[J]. Xiyou Jinshu Cailiao Yu Gongcheng/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 γ'-Ni3Al: A First-Principles Study.Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering,49(8),2746-2753. |
MLA | Li, Yamin,et al."Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study".Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering 49.8(2020):2746-2753. |
条目包含的文件 | 条目无相关文件。 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论