Local structural features and microscopic dynamics of a nickel melt: experimental study and molecular dynamics simulation

The study examines local structural features, microscopic dynamics, and transport properties of an equilibrium and supercooled nickel melt. A comprehensive study of the corresponding physical properties of the nickel melt was carried out with large-scale molecular dynamics studies, X-ray diffraction experiments, and torsional vibration viscometry. Good agreement was obtained between the results of X-ray diffraction analysis of an equilibrium nickel melt and the results of molecular dynamics simulation for various EAM potentials and experimental neutron diffraction data. It has been established that in liquid nickel, the contribution of pair correlation entropy to the excess configuration entropy is $\sim60\%$ in the high temperature region and $\sim80\%$ near and below the melting point. Good agreement was found between the simulation results for the transport characteristics (self-diffusion and viscosity coefficients) of the nickel melt in a wide temperature range and the available experimental data and viscometry results. It is shown that the simulation results obtained with all considered interatomic interaction potentials are correctly reproduced by the modified Stokes–Einstein relation obtained using Rosenfeld scale transformations.