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

[Display omitted] The effect of alloying element segregation on the interface properties of the fcc-Fe/Ni 3 Al 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. [ABSTRACT FROM AUTHOR]