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

TL;DR

This study uses molecular dynamics simulations with experimentally derived pair potentials to analyze the temperature-dependent structural evolution of liquid 3d transition metals, revealing inhomogeneity and local order variations.

Contribution

It introduces a method to derive accurate pair potentials from experimental data and applies it to study structural changes in liquid 3d transition metals across temperatures.

Findings

Identification of temperature ranges with inhomogeneous local order.

Presence of multiple competing local structures in metallic liquids.

Transition to homogeneous structure at higher temperatures.

Abstract

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 Voronoy 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.