First principles simulations of direct coexistence of solid and liquid aluminium

Details First principles simulations of direct coexistence of solid and liquid aluminium First principles simulations of direct coexistence of solid and liquid aluminium

2003-08-12

arxiv.org/abs/cond-mat/0308226v1

Physics

Condensed Matter

Materials Science

To appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.68.064423

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).]

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