Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations

doi:10.1016/j.commatsci.2022.111673

	Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations
	Guo, Xin; Zhou, Jitian; Zhang, Xingxing; Yang, Ping; Ren, Junqiang; Lu, Xuefeng
刊名	Computational Materials Science
	2022-11-01
卷号	214
关键词	Alloying Atoms Austenite Calculations Chemical bonds Density functional theory Electrons Density diagram Differential charge First principle calculations First principles Heat-resistant steel Interface energy Interface property Orbital electrons Orbitals Segregation
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2022.111673
英文摘要	The effect of alloying element segregation on the interface properties of the fcc-Fe/Ni3Al was investigated using the first-principles approach based on density functional theory, revealing the element segregation mechanisms from the perspectives of atoms and electrons. The results show that the alloying elements tend to replace position 1 on the interface of fcc-Fe phase side, and the order of stability after replacement is Ti, Nb, Mo, Cr and Mn. The state density diagrams show that the 4d orbital electrons of Mo and Nb contribute to increase the peak of Al atom 2p orbital at −5 eV, while the 3d orbital electrons of Cr and Ti tend to weaken the peak of Fe atom 3d orbital at 1 eV. The degrees of electron cloud enrichment and consumption increase between interface atoms of the difference charge diagrams indicate that the bonding strength increases and the interface stability is improved. The result of bond population is consistent with the differential charge density diagram. The study has a certain guiding significance for interfacial segregation behavior of alloying elements in heat-resistant steels. © 2022 Elsevier B.V.
语种	英语
出版者	Elsevier B.V.
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/159733]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室高等教育研究所（教学质量监督与评估工作办公室、本科教学督导委员会研究生督导委员会）
作者单位	State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metal, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	Guo, Xin,Zhou, Jitian,Zhang, Xingxing,et al. Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations[J]. Computational Materials Science,2022,214.
APA	Guo, Xin,Zhou, Jitian,Zhang, Xingxing,Yang, Ping,Ren, Junqiang,&Lu, Xuefeng.(2022).Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations.Computational Materials Science,214.
MLA	Guo, Xin,et al."Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations".Computational Materials Science 214(2022).