Computer simulation studies of finite-size broadening of solid-liquid interfaces: From hard spheres to nickel

Abstract

Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the embedded atom type). Different local order parameters are considered to obtain order parameter profiles for systems where the crystal phase is in coexistence with the fluid phase, separated by interfaces with (100) orientation of the crystal. From these profiles, the mean-squared interfacial width w^2 is extracted as a function of system size. We rationalize the prediction of capillary wave theory that w^2 diverges logarithmically with the lateral size of the system. We show that one can estimate the interfacial stiffness from the interfacial broadening, obtaining 0.5 k_B T/sigma^2 for hard spheres and 0.18 J/m^2 for Ni.

15 pages, 7 figures

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• Crystal-liquid interfacial free energy of hard spheres via a novel thermodynamic integration scheme
• Experimental studies of crystal nucleation: metals and colloids
• Crystal growth from a supersaturated melt: relaxation of the solid-liquid dynamic stiffness
• Free Energy Barriers for Crystal Nucleation from Fluid Phases
• Simulation of fluid-solid coexistence in finite volumes: A method to study the properties of wall-attached crystalline nuclei
• Structure and dynamics of interfaces between two coexisting liquid crystalline phases