Transverse correlations near solid-liquid interface: Influence of the crystal structure of solid

Abstract

Transverse correlations (TCs) denote the correlations between density-fluctuations along the plane parallel to a solid-liquid interface. We use molecular simulations to investigate the TCs in a model fluid near static 100, 110 and 111 faces of BCC, FCC, and SC crystals of model solids. We use the cumulant expansions of solid-liquid interfacial free energies to quantify the contribution of TCs to the interfacial free energy. We approximately decompose the above contributions into those from TCs of different ranges. Our results show that the solid-fluid attractive interaction strongly dampens the TCs, and the extent of dampening depends on the exposed face of the crystal. We also observe that the contribution from TCs near the selected surfaces differ significantly even in absence of solid-fluid attractive interaction. Overall, our results indicate a great potential for tuning the solid-liquid interfacial fluctuations by altering the crystalline nature of solid surface.