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

Abstract

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 ; $u(r)=\epsilon {(\sigma /r)}^n$. 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 $(n\le 6)$ b.c.c phase is more stable.

9 pages, 2 figures

References in corpus (3)

• Pair correlation functions in nematics, free-energy functional and isotropic-nematic transition
• Local structure in nematic and isotropic liquid crystals
• Pair Correlation Functions and a Free-Energy Functional for the Nematic Phase

Cited by in corpus (5)

• Free-energy functional for freezing transitions: Hard sphere systems freezing into crystalline and amorphous structures
• Fluid - solid transition in simple systems using density functional theory
• Correlation functions in liquids and crystals : Free energy functional and liquid - crystal transition
• Integral Equation Theory for Pair Correlation Functions in a Crystal
• Freezing of a two dimensional fluid in to a crystalline phase : Density functional approach