Direct calculation of the hard-sphere crystal /Melt interfacial free energy
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy gamma for a system of hard spheres of diameter sigma. The calculation is performed by thermodynamic integration along a reversible path defined by cleaving, using specially constructed movable hard-sphere walls, separate bulk crystal, and fluid systems, which are then merged to form an interface. We find the interfacial free energy to be slightly anisotropic with gamma = 0.62+/-0.01, 0.64+/-0.01, and 0. 58+/-0.01k(B)T/sigma(2) for the (100), (110), and (111) fcc crystal/fluid interfaces, respectively. These values are consistent with earlier density functional calculations and recent experiments.
Davidchack
RL
Department of Chemistry and Kansas Institute for Theoretical and Computational Sciences, University of Kansas, Lawrence, Kansas 66045, USA.
Laird
BB