Description of hard-sphere crystals and crystal-fluid interfaces: a comparison between density functional approaches and a phase-field crystal model.

In materials science the phase field crystal approach has become popular to model crystallization processes. Phase field crystal models are in essence Landau-Ginzburg-type models, which should be derivable from the underlying microscopic description of the system in question. We present a study on classical density functional theory in three stages of approximation leading to a specific phase field crystal model, and we discuss the limits of applicability of the models that result from these approximations. As a test system we have chosen the three--dimensional suspension of monodisperse hard spheres. The levels of density functional theory that we discuss are fundamental measure theory, a …