Molecular-Dynamics Simulation of Structure Change for a Molten Cu297 Nanocluster during Rapidly Quenching

Abstract

Relaxation and local structure changes of a molten Cu297 nanocluster have been studied by molecular dynam ics simulation using embedded atom method when the cluster is rapidly quenched to 850K, 800K, 700K, 600K, 500K, 400K, 300K, 200K, and 100K. With decreasing quenching temperature, details of structure change and relaxation are analyzed. The simulation results show that the final structures are molten at 850K, like-icosahedral geometry at 800K-500K, mainly based on a faced center cubic structure at 400K-200K, non-crystal at 100K. The average energy of atoms is the lowest at 200K. The simulation reveals that the quenching temperature has great affect on the relaxation processes of the Cu297 cluster after β relaxation region.