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 omega(2) is extracted as a function of system size. We rationalize the prediction of capillary wave theory that omega(2) diverges logarithmically with the lateral size of the system. We show that one can estimate the interfacial stiffness (gamma) over tilde. from the interfacial broadening, obtaining (gamma) over tilde approximate to 0.5k(B)T/sigma(2) for hard spheres and (gamma) over tilde approximate to 0.18 J m(-2) for Ni.