Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters
نویسندگان
چکیده
Within the framework of the embedded-atom method, we performed molecular-dynamics calculations to investigate the structural transformation during melting of two copper clusters containing 57 and 58 atoms. The simulation results reveal how their different structural changes can strongly influence internal energy and radial distribution functions. The local structural patterns of different regions during the temperature increase, determined by atom density profiles, are identified for the melting of each cluster. The simulations show sensitivities of the structural changes for these two small size clusters with different structures.
منابع مشابه
Planar Molecular Dynamics Simulation of Au Clusters in Pushing Process
Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide a ...
متن کاملInvestigation of Melting by Molecular Dynamics Simulation
The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
متن کاملNUMERICAL SIMULATIONS OF THE PHASE TRANSITIONS IN CLUSTERS
We have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming Lennard-Jones interatomic pair potential. Calculations are performed by DAP parallel computer. The results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. It is shown that all the main features of the bulk phase transitions are e...
متن کاملMolecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys
In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...
متن کاملMolecular Dynamics Simulation of Potassium Chloride Melting (II. Constant Volume and Constant Pressure Simulation of Filled System)
We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method fo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2009