Molecular Dynamics Simulations of Structural Changes for a Molten Ag₅₄Cu₁ Cluster during Cooling

Abstract

Structural changes of an Ag54Cu1 cluster had been computationally studied by molecular dynamics approaches. Packing transition was demonstrated by analytical tools including potential energy, atomic density profiles, and shape factor as well as visually packing images. During the process of temperature decreasing, this cluster preferentially assumes icosahedral geometry. Copper atom usually has an atomic position inside a cluster. As temperature decreases, its position will change. Potential energy shows different temperature regimes in the structural transformation. Atomic density profile gives packing pattern in different region. Shape factor presents the morphology changes of this cluster.