Reaction wetting and interfacial properties calculation of NiFe binary alloy droplets on Fe substrate

Molecular dynamics was used to simulate the reaction wetting behavior of NiFe binary alloy on Fe substrate and the change rule of interfacial microstructure. Setting the calculation temperature of 1750 K, the mole percentage of Fe in binary alloy is 5%, 10%, 15%; The calculation results show that with the increase of Fe content, the equilibrium wetting angle of the droplet decreases, and the spreading radius increases, and the wettability of the alloy containing 15% Fe is the best; The radial distribution function of atom pair of three alloy droplets shows that the alloy is in molten state when r > 7.2 Å. The Coordination analysis of the structure at 4 ns through the single atomic layer of the alloy droplet shows that no FCC, BCC and HCP phase structures were formed in the droplet at 1750 K; the thicknesses of 5%Fe-95%Ni droplets, 10%Fe-90%Ni droplets and 15%Fe-85%Ni droplets were 15.7 Å, 13.7 Å and 13.2 Å, respectively.