Physical properties of Cu nanoparticles: A molecular dynamics study

被引：79

作者：

Kart, H. H. ^{[1
]}

Yildirim, H. ^{[1
]}

Kart, S. Ozdemir ^{[1
]}

Cagin, T. ^{[2
,3
]}

机构：

[1] Pamukkale Univ, Dept Phys, TR-20017 Denizli, Turkey

[2] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77845 USA

[3] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77845 USA

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2014年 / 147卷 / 1-2期

关键词：

Nanostructures; Molecular dynamics; Thermodynamic properties; Diffusion; COALESCENCE; POTENTIALS; SIMULATION; CLUSTERS; NI;

D O I：

10.1016/j.matchemphys.2014.04.030

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：204 / 212

页数：9

共 55 条

[1] Structure and dynamics of liquid iron under Earth's core conditions [J].