Crystallization of Simple Fluids: Relative Stability of f.c.c. and b.c.c Structures

A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids interacting via the inverse power potential ; $u(r)=ε{(σ/r)}^n$. In agreement with simulation results we find that for $n=12$ the freezing is into close packed f.c.c structure while for soft repulsions $(n\leq 6)$ b.c.c phase is more stable.

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