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

Crystal-melt interfacial free energies of hard-dumbbell systems.

The crystal-melt interfacial free energies of different crystal orientations and crystal forms for the hard-dumbbell systems have been calculated directly using a multistep thermodynamic perturbation method via nonequilibrium work measurements with a cleaving procedure. We found that for the plastic crystal phase, the interfacial free energies decrease as the reduced bond length L* increases an...

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...

Prediction of anisotropic crystal-melt interfacial free energy of sugar alcohols through molecular simulations

Sugar alcohols have been recently under investigation for their use as phase change materials in long-term heat storage systems. The thermal performances in such systems are strongly dominated by the nucleation and crystal growth kinetics, which on their turn are linked to the crystal-melt interfacial free energy γSL. We report a novel technique using first principle calculations to accurately ...

Fundamental-measure density functional theory study of the crystal-melt interface of the hard sphere system.

Two versions of the fundamental measure density functionals together with a new interfacial density profile parametrization were used to study the hard-sphere crystal-melt interface in the framework of the fundamental measure density functional theory. The equilibrium interfacial density profiles and interfacial free energies were found as a result of minimization of grand canonical potential o...

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