An Overview on Atomistic Mechanisms of Heterogeneous Nucleation

Abstract

Our current understanding of heterogeneous nucleation has been dominated by the classical nucleation theory (CNT) with little progress of significance being made in past 100 years. In recent years under the financial support from EPSRC for the LiME Research Hub, we have made substantial progress on understanding heterogeneous nucleation at atomic level using a combination of molecular dynamics simulations and advanced high-resolution electron microscopy. We found that heterogeneous nucleation proceeds through a three-layer nucleation mechanism to produce a 2D nucleus. The atomistic mechanisms responsible for accommodating lattice misfit are dependent on misfit (f): (1) for systems with small negative misfit (−12.5% f f f| > 12.5%), misfit is accommodated in two steps: formation of coincidence site lattice during prenucleation to accommodate the major misfit (fcsL) and the residual misfit (fr) is accommodated during heterogeneous nucleation by the dislocation mechanism if the residual misfit is less than 0 or by the vacancy mechanism if the residual misfit is larger than 0. Further analysis suggests that heterogeneous nucleation is spontaneous thus barrierless and deterministic rather than stochastic.

Keywords

• heterogeneous nucleation
• molecular dynamics simulation
• lattice misfit
• solidification