The Anisotropic Free Energy of the Lennard-Jones Crystal-Melt Interface

Anisotropic interfacial free energies of the hard-sphere crystal-melt interfaces.

We present a reliable method to define the interfacial particles for determining the crystal-melt interface position, which is the key step for the crystal-melt interfacial free energy calculations using capillary wave approach. Using this method, we have calculated the free energies gamma of the fcc crystal-melt interfaces for the hard-sphere system as a function of crystal orientations by exa...

Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system

Lennard-Jones Energy Parameter for Pure Fluids from Scaled Particle Theory

By considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (SPT)  based on the work of cavity formation and the interaction energy between molecules. At the critical temperature, the interfacial tension between c...

Atomic Insights into the Melting Behavior of Metallic Nano-catalysts

In the present study, molecular dynamics simulations have been utilized to provide fundamental understanding of melting behavior of pure Pd and Pt nanoparticles with the size of 10 nm in diameter, both free and graphene-supported during continuous heating. The embedded atom method is employed to model the metal-metal interactions, whereas a Lennard-Jones potential is applied to describe the met...

Calculations of crystal-melt interfacial free energies by nonequilibrium work measurements.

We developed a multistep thermodynamic perturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal orientations for the Lennard-Jones system. Our results are in good agreement with the results by thermodynamic integration method. Compared wi...