Molecular dynamics simulation of lattice vibration and elastic properties in nanoparticles

Abstract

Elastic response and atomistic vibration of these materials are simulated by means of molecular dynamics simulation. The embedded atom method potential for copper is used to express the interaction of atoms. About 37000 atoms are contained in a simulation system. As an initial condition, atomic systems are kept in high temperature molten states (1800 K), and the systems are quenched to 0 K and relaxed to make a particle of amorphous state. The particle of crystalline state is also produced by slowly cooling the molten particles. The structure of the systems is examined through the cross sectional view and the radial distribution function. An Elastic sinusoidal displacement are applied and the vibration of atoms are monitored. Propagation of phonons thorough the nanoparticles is also simulated.