Liquid-Solid Interface Free Energies for Metals from Free-volume Method and Interface Structural Model

A Determination of Interface Free Energies

We determine the interface free energy Fo.d. between disordered and ordered phases in the q=10 and q=20 2-d Potts models using the results of multicanonical Monte Carlo simulations on L lattices, and suitable finite volume estimators. Our results, when extrapolated to the infinite volume limit, agree to high precision with recent analytical calculations. At the transition point βt the probabili...

Perturbation theory for solid-liquid interfacial free energies.

A perturbation theory is developed to calculate solid-liquid interfacial free energies, including anisotropy. The method is applied to systems with inverse-power and Lennard-Jones pair potentials as well as to metal systems with embedded-atom model potentials. The results are in reasonable agreement with the corresponding ones obtained from molecular dynamics simulations.

Perturbation theory of solid-liquid interfacial free energies of bcc metals.

A perturbation theory is used to calculate bcc solid-liquid interfacial free energies of metallic systems with embedded-atom model potentials. As a reference system for bcc crystals we used a single-occupancy cell, hard-sphere bcc system. Good agreements between the perturbation theory results and the corresponding results from simulations are found. The strategy to extract hard-sphere bcc soli...

Liquid-solid interface inertia

Accurate method to calculate liquid and solid free energies for embedded atom potentials

Using a perturbation theory with a hard-sphere reference system we have directly calculated free energies of fluid and solid phases of aluminum with an embedded atom model potential. Unlike other approaches such as thermodynamic integration, we do not require any simulations. Moreover, the free energies of the two different phases are calculated in a single approach, unlike approximations like ...