Dynamics of Phase Changes and Melting of Pd7 Clusters

Abstract

wWe have obtained the stable geometrical structures, energetics, melting behaviors and phase changes of Pd-7 clusters by using molecular dynamics and thermal quenching simulations. Cohesion of the clusters is modeled by an embedded-atom potential, which contains many-body atomic interactions. Isomers' energy-spectrum-width and their sampling probabilities are calculated. Melting phenomenon of a cluster is described in terms of relative root-mean-square bond-length fluctuations, and of behavior of the specific heats. The transition region from solid- to liquid-like phases is investigated, and the melting temperature of the cluster is estimated. Minimum energy pathways for the phase changes among the isomers of the Pd-7 are determined.