TITLE
A MOLECULAR DYNAMICS SIMULATION STUDY OF THE MELTING BEHAVIOUR OF IRIDIUM NANOPARTICLES
AUTHOR(S)
Unal Domekeli1,*, Arda Kolcular2,
ABSTRACT
Metallic nanoparticles, which have been the focus of interest of many researchers in recent years, have many unique mechanical, electronic, optical, catalytic and thermodynamic properties, unlike their bulk forms, due to their high surface-to-volume atom ratios. Because of these properties, they are used in many application areas of materials science and nanotechnology. In this study, the melting behavior of Iridium (Ir) nanoparticles was investigated by using molecular dynamics simulation. MD simulation offers a rich analysis capability to characterize the complex melting behavior of nanoparticles at the atomic and molecular level. In order to determine the effective factors on the melting mechanism of Ir nanoparticles, thermodynamic quantities such as potential energy, heat capacity, melting temperature and melting enthalpy of the system as well as structural and dynamic properties such as pair distribution function and self-diffusion coefficients were calculated. The results indicate that particle size plays a significant role in the melting behavior of Ir nanoparticles and that melting occurs in two stages. First, the nanoparticle undergoes pre-melting, forming a liquid-like layer on the surface of the particle, and after the thickness of this layer reaches a critical value, the core region of the particle melts homogeneously.
DOI
How to cite this article:
Unal Domekeli1,*, Arda Kolcular2,, A MOLECULAR DYNAMICS SIMULATION STUDY OF THE MELTING BEHAVIOUR OF IRIDIUM NANOPARTICLES, UNITECH – SELECTED PAPERS - 2025