Molecular dynamics investigation of the crystal-fluid interface VI: Excess surface free energies of crystal-liquid systems.

We present the first direct calculation by simulation of the excess surface free energy of a crystal-liquid interface. We perform these calculations on the (111), (100) and (110) interfaces of a truncated Lennard-Jones face-centre-cubic crystal- liquid system at the triple-point by the molecular dynamics technique. Bulk (and independent) crystal and liquid systems are first cleaved and then combined with one another reversibly. The work required to do this is integrated and equals the excess surface Helmholtz (and Gibbs) free energy.