Solid phase properties and crystallization in simple model systems

We review theoretical and simulational approaches to the
description of equilibrium bulk crystal and interface properties as well
as to the nonequilibrium processes of homogeneous and heterogeneous
crystal nucleation for the simple model systems of hard spheres and
Lennard–Jones particles. For the equilibrium properties of bulk and
interfaces, density functional theories employing fundamental measure
functionals prove to be a precise and versatile tool, as exemplified
with a closer analysis of the hard sphere crystal–liquid interface. A
detailed understanding of the dynamic process of nucleation in these
model systems nevertheless still relies on simulational approaches. We
review bulk nucleation and nucleation at structured walls and examine
in closer detail the influence of walls with variable strength on nucleation
in the Lennard–Jones fluid. We find that a planar crystalline
substrate induces the growth of a crystalline film for a large range of
lattice spacings and interaction potentials. Only a strongly incommensurate
substrate and a very weakly attractive substrate