First principles determination of some static and dynamic properties of the liquid 3$d$ transition metals near melting

TL;DR

This study uses ab initio molecular dynamics to investigate static and dynamic properties of liquid 3d transition metals near melting, revealing structural order, density fluctuations, and transport properties consistent with experimental data.

Contribution

First principles simulations providing detailed static and dynamic insights into liquid 3d transition metals near melting, including structure, excitations, and transport coefficients.

Findings

Static structure factors agree qualitatively with experiments.

Evidence of local icosahedral short-range order.

Transport coefficients align with experimental measurements.

Abstract

We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its second peak displays an asymmetric shape which suggests a significant local icosahedral short-range order. The dynamical structure reveals propagating density fluctuations whose dispersion relation has been evaluated; moreover, its long wavelength limit is compatible with their respective experimental sound velocity. Results are reported for the longitudinal and transverse current spectral functions as well as for the respective dispersion relations. We also analyze the possible appearance of transverse-like low-energy excitations in the calculated dynamic structure factors. Several transport coefficients have been evaluated and compared with the available experimental data.