Crystal-liquid interfacial free energy via thermodynamic integration

Wall-liquid and wall-crystal interfacial free energies via thermodynamic integration: a molecular dynamics simulation study.

A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a st...

The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations.

The interfacial free energy between a crystal and a fluid, γcf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring γcf experimentally, computer simulations are often used to study the crystal-fluid interface. Here, we present a novel simulation methodology for the calculation of γcf. The methodology consists in using ...

The solid-liquid interfacial free energy out of equilibrium

The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature, in out-of-equilibrium conditions at which the interfacial free energy is ill-defined. Here we draw a connection between the atomistic description of a diffus...

Solid-liquid interfacial free energy out of equilibrium

Use of Polynomial Interpolation to Reduce Bias and Uncertainty of Free Energy Estimates via Thermodynamic Integration

This report presents several approaches aimed at reducing the bias and uncertainty of the free energy difference estimates obtained using the thermodynamic integration simulation strategy. The central idea is to utilize interpolation schemes, rather than the often-used trapezoidal rule quadrature, to fit the thermodynamic integration data, and obtain a more accurate and precise estimate of the ...