Solid phase properties and crystallization in simple model systems

Abstract

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 crystalliquid 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 potential lead to crystal growth with a non-zero contact angle.

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Cited by in corpus (8)

• Crystal nucleation as the ordering of multiple order parameters
• Crystal-liquid interfacial free energy via thermodynamic integration
• Non-classical pathways of crystallization in colloidal systems
• Crystal growth from a supersaturated melt: relaxation of the solid-liquid dynamic stiffness
• Computation of the solid-liquid interfacial free energy in hard spheres by means of thermodynamic integration
• Equilibrium Fluid-Crystal Interfacial Free Energy of Bcc-Crystallizing Aqueous Suspensions of Polydisperse Charged Spheres
• Phase behaviour and correlations of parallel hard squares: From highly confined to bulk systems
• Unified scaling law for rate factor of crystallization kinetics