Temperature dependent surface relaxation for Al(110) and Mg(10-10) studied by orbital free ab initio molecular dynamics

TL;DR

This study uses orbital free ab initio molecular dynamics to investigate how temperature affects the surface relaxation of Al(110) and Mg(10-10), validating the method against experimental and Kohn-Sham DFT results.

Contribution

It demonstrates the reliability of orbital free ab initio molecular dynamics for modeling temperature-dependent surface relaxation in metallic systems.

Findings

Qualitative agreement with experimental data

Validation of orbital free method against Kohn-Sham DFT

Reliable simulation of semiinfinite metallic surfaces

Abstract

We have performed orbital free ab initio molecular dynamics simulations in order to study the thermal behaviour of two open surfaces of solid metallic systems, namely the (110) face of fcc Al and the (10-10) face of hcp Mg. Our results reproduce qualitatively both the experimental measurements and previous ab initio calculations performed with the more costly Kohn-Sham approach of Density Functional Theory. These calculations can be viewed as a validation test of the orbital free method for semiinfinite surfaces, and the results underpin its reliability.