Evaluating Interfacial Free Energy Calculation Methods Using Classical and Ab Initio Molecular Dynamics

Interfacial free energies are directly linked to the growth speed and shape of crystalline materials. Several methods exist to estimate the interfacial free energy. In our work we focus on comparing interfacial free energies found through the cleaving method, test area method, and the use of capillary-wave theory. These theories are applied to data generated through classical and ab initio molecular dynamics simulations of NaCl slabs composed of the (001), (011) and (111) faces exposed to a layer of liquid water using the CP2K software suite. Finite size effects were explored by modeling each slab with surface areas of approximately 1 nm² and 4 nm².