Physical properties of Cu nanoparticles: A molecular dynamics study Academic Article

abstract

• Thermodynamical, structural and dynamical properties of Cu nanoparticles are investigated by using Molecular Dynamics (MD) simulations at various temperatures. In this work, MD simulations of the Cu-nanoparticles are performed by means of the MPiSiM codes by utilizing from Quantum Sutton-Chen (Q-SC) many-body force potential to define the interactions between the Cu atoms. The diameters of the copper nanoparticles are varied from 2 nm to 10 nm. MD simulations of Cu nanoparticles are carried out at low and high temperatures to study solid and liquid properties of Cu nanoparticles. Simulation results such as melting point, radial distribution function are compared with the available experimental bulk results. Radial distribution function, mean square displacement, diffusion coefficient, Lindemann index and Honeycutt-Andersen index are also calculated for estimating the melting point of the Copper nanoparticles. 2014 Elsevier B.V. All rights reserved.

authors

• Cagin, Tahir

published proceedings

• MATERIALS CHEMISTRY AND PHYSICS

author list (cited authors)

• Kart, H. H., Yildirim, H., Kart, S. O., & Cagin, T.

citation count

• 61

complete list of authors

• Kart, HH||Yildirim, H||Kart, S Ozdemir||Cagin, T

publication date

• September 2014

publisher

• Elsevier  Publisher

published in

• Materials Chemistry and Physics  Journal

keywords

• Diffusion
• Molecular Dynamics
• Nanostructures
• Thermodynamic Properties

Digital Object Identifier (DOI)

• 10.1016/j.matchemphys.2014.04.030

start page

• 204

end page

• 212

volume

• 147

issue

• 1-2

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.matchemphys.2014.04.030