First-principles study of influence of Si on 7 phase in Inconel 718 alloy*

Inconel 718 (IN 718) is the most widely used nickel-based high-temperature alloy today. It is widely adopted in important fields such as aerospace, energy and chemicals, and is also one of the few high -temperature alloys, of which some can be fabricated by using additive manufacturing. There is a lack of research on the effect of Si on the structure and properties of IN 718 alloy on a microscopic scale. In this paper, the effect of Si doping on the 7 phase in IN 718 alloy is investigated by first-principles calculations through using the CASTEP package. The lattice constants, total energy, defect formation energy, formation enthalpy, cohesive energy, density of states, and electron density difference of the 7 phase are calculated before and after Si doping, and population analysis is performed. The calculation of the lattice constant reveals that the doping of Si atoms expands the cell volume of the 7 phase supercell, which contributes to a certain solution strengthening effect, and is conducive to the improvement of the hardness of the alloy. The energy and electronic structure calculations show that the Si atoms prefer to occupy the Ni atomic positions in the 7 phase. The number of valence electrons between the atoms, the distribution of the charge density, and the strength of the bonds between the atoms also change with Si doping, thus modifying the interaction of the atoms within the 7 phase, reducing the stability of the 7 phase, and favouring the precipitation of the second phase. Besides, uniform and dense IN 718 coatings with low-coat Si doping are successfully fabricated by using plasma cladding. The experimental results demonstrate that Si doping has no significant effect on the type of matrix structure of IN 718 coatings, but causes a slight expansion of the lattice of the alloy, which is consistent with the calculation result. The addition of Si can result in a transformation of the alloy coating from columnar crystal to equiaxed crystal, refining the grain size of the alloy, while reducing the volume fraction of the 7 phase and increasing the volume fraction of the second phase. Moreover, the addition of Si exacerbates the segregation of Nb and Cr elements in the IN 718 coatings.