Temperature evolution of the structure of liquid 3d transition metals: MD study

The effective pair potentials of liquid 3d transition metals have been derived from the experimental diffraction data by means of the inverse self-consistent method. The obtained potentials provide highly accurate coincidence of the simulated by means of the molecular dynamics method and the experimental structural factors at the range of temperatures. The statistical analysis of Voronoi polyhedra of the simulated systems has indicated the presence of the temperature range of inhomogeneity, within which the metallic liquids contain several competitive types of the local order, and out of them structure of liquid becomes homogeneous.