Theory for freezing transition Density functional approach

Abstract

Freezing is a basic phenomenon, the most inevitable of all phase changes. This takes place in quite different situations ranging from ice formation in clouds and the preparation of rapidly quenched metallic alloys to the pro- duction of window glass. Our aim in this thesis is to investigate freezing of fluids into crystalline solids. The fluid - solid transition in three dimen- sions is symmetry breaking first order transition marked by large jump in density, entropy and order parameters. While the fluid is isotropic and ho- mogeneous, the crystal is a system of extreme inhomogeneities where value of single particle density distribution function and#961;(~r) shows several orders of magnitude difference between its values on the lattice sites and in the in- terstitial regions. The transition in three-dimensions is a first order phase transition in which continuous symmetry of the fluid is broken into one of the Bravais lattices. Efforts have been made over six decades to find a first principle theory which can describe this transition and can give accurate values of freezing parameters and the structure of the emerging phase. The density functional formalism of classical statistical mechanics has been employed to develop theories for freezing transitions.