Solid-liquid phase coexistence and structural transitions in palladium clusters

Abstract

We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground-state structures to icosahedral structures prior to melting over a range of cluster sizes. In all cases this transition occurs during solid-liquid phase coexistence and the mechanism for the transition appears to be fluctuations in the molten fraction of the cluster and subsequent recrystallization into the icosahedral structure.