Ab initio determination of the melting point of aluminum by thermodynamic integration

Ab initio molecular dynamics calculations were used to obtain the melting point of aluminum. The free energies of the solid and liquid phases of aluminum were determined as a function of temperature along the zero pressure isobar. The time scale on which adiabatic switching is performed for calculating the free energy of the ab initio system is described. The component plasma and the Lennard-Jones system were used as the two reference states for the thermodynamic integration

Structure and dynamics at the aluminum solid-liquid interface: An ab initio simulation

An ab initio molecular dynamics simulation model was used to study the interface between the face of crystalline aluminum and the coexisting liquid. The model employed the orbital-free density functional description of the electronic structure. The melting temperature in the equilibrium condition was found to be in agreement with the thermodynamic considerations. The first atomic layer beyond that at which the average atomic density falls to the bulk liquid value, shows appreciable in-plane order