\textit{Ab initio} calculation of transport and optical properties of aluminum: influence of simulation parameters

TL;DR

This paper uses ab initio methods to calculate the transport and optical properties of liquid aluminum at high temperatures, analyzing how simulation parameters affect the accuracy of the results.

Contribution

It provides detailed insights into the influence of simulation parameters on ab initio calculations of aluminum's properties, improving accuracy estimates.

Findings

Calculated electrical and thermal conductivities of aluminum at various temperatures.

Estimated a 20% error margin in static electrical conductivity calculations.

Identified the need for larger atom numbers for more precise results.

Abstract

This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula. Mainly the calculations are performed for liquid aluminum at near-normal densities for the temperatures from melting up to 20000 K. The results on dynamic electrical conductivity, static electrical conductivity and thermal conductivity are obtained and compared with available reference and experimental data and the calculations of other authors. The influence of the technical parameters on the results is investigated in detail. The error of static electrical conductivity calculation is estimated to be about 20%; more accurate results require bigger number of atoms.