First principles simulations of direct coexistence of solid and liquid aluminium

TL;DR

This study uses first principles density functional theory to simulate the coexistence of solid and liquid aluminium, accurately determining melting points and validating previous free energy calculations.

Contribution

It demonstrates the application of first principles simulations to directly model solid-liquid coexistence in aluminium at zero pressure.

Findings

Melting curve points agree with previous free energy calculations.

Simulations successfully modeled solid-liquid coexistence with up to 1000 atoms.

Method provides a reliable approach for studying phase transitions in metals.

Abstract

First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure. Simulations have been carried out on systems containing up to 1000 atoms for 15 ps. The points on the melting curve extracted from these simulations are in very good agreement with previous calculations, which employed the same electronic structure method but used an approach based on the explicit calculation of free energies [L. Vo\v{c}adlo and D. Alf\`e, Phys. Rev. B, {\bf 65}, 214105 (2002).]