Abstract
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy for a system of hard spheres of diameter . 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 , , and for the (100), (110), and (111) fcc crystal/fluid interfaces, respectively. These values are consistent with earlier density functional calculations and recent experiments.
- Received 5 July 2000
DOI:https://doi.org/10.1103/PhysRevLett.85.4751
©2000 American Physical Society