FIRST-ORDER PHASE-TRANSITIONS BY FIRST-PRINCIPLES FREE-ENERGY CALCULATIONS - THE MELTING OF AL

The melting properties of aluminum are calculated from first-principle s molecular-dynamics simulations using density-functional theory in th e local-density approximation. We calculate a melting temperature of 8 90 K at zero pressure, to be compared to the experimental value of 933 K. An elaborate discussion of the techniques employed is presented. T he solid-and liquid-state fret: energies are obtained via coupling con stant integration. The respective reference systems are the quasiharmo nic crystal and the Lennard-Jones fluid. Good quality of the Brillouin zone sampling is shown to be crucial. The strategy followed is expect ed to be applicable to a wide range of liquid metals.