Melting Dynamics of Copper Nanoparticle: A Molecular Dynamics Study on Thermodynamics and Structural Analysis
Riser Fahdiran, Anggara Budi Susila, Iwan Sugihartono, Erfan Handoko

Department of Physics, State University of Jakarta, Indonesia

Abstract

In this study, we analyzed the melting of Copper nanoparticle based on Molecular Dynamics (MD) simulation. We build Copper nanoparticle with diameter of 21 nm. MD simulation provides the trajectories of the atoms within the system every time step. Thermodynamics properties, i.e. temperature and pressure, are extracted considering local contribution of surrounding atoms. We heated up Copper thin film from room temperature to slightly above melting point in 20 ps. From local temperature analysis, it is indicated that the temperature in the inner part of the system is higher compared to the surfaces. Suggesting that the melting started from the inner part of the nanoparticle. Structural analysis every 0.5 ps shows that melting process begin at 6.5 ps indicated by merging of long range peaks from structure function profile. It is also indicated that the system is completely melted at the end of simulation.

Keywords: Copper, Thin Film, Molecular Dynamics, Structure

Topic: Material theory and computing