6533b85cfe1ef96bd12bd535
RESEARCH PRODUCT
Computer simulation studies of finite-size broadening of solid–liquid interfaces: from hard spheres to nickel
Kurt BinderTatyana Zykova-timanR. E. RozasJürgen Horbachsubject
Capillary waveMaterials scienceMonte Carlo methodFOS: Physical scienceschemistry.chemical_elementlocal order parametersPhysics::Fluid DynamicsCrystalMolecular dynamicsPhase (matter)Mesoscale and Nanoscale Physics (cond-mat.mes-hall)AtomGeneral Materials Sciencemelting transitionMonte Carlo simulationCondensed Matter - Materials ScienceCondensed Matter - Mesoscale and Nanoscale PhysicsCondensed matter physicscrystal growthMaterials Science (cond-mat.mtrl-sci)Hard spheresCondensed Matter Physicscapillary wave theoryNickelmolecular dynamics simulationchemistryinterfacial stiffnessdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-05-12 | Journal of Physics: Condensed Matter |