Comparative molecular dynamics study of melting and crystallization of Ni and Au nanoclusters

Abstract

The melting and crystallization hysteresis for nanoclusters of two transition metals (nickel and gold) have been comparatively studied using the molecular dynamics method and the tight-binding potential. It is established that the onset and end temperatures of the corresponding first kind of phase transition (i.e., melting and crystallization temperatures) should be considered for Ni nanoclusters, whereas Au nanoclusters are melted and crystallized at certain temperatures. The size dependence of the melting temperature of Au nanoclusters determined using the computation results is compared with the molecular dynamics data from other researchers and the results of two independent laboratory experiments. It is shown that our molecular dynamics results are in much better agreement with the experimental data than those obtained by other researchers.