Title of article
Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys
Author/Authors
arianfar, f Department of Physical Chemistry - School of Chemistry - University College of Science - University of Tehran , rostamian, r Department of Physical Chemistry - School of Chemistry - University College of Science - University of Tehran , behnejad, h Department of Physical Chemistry - School of Chemistry - University College of Science - University of Tehran
Pages
8
From page
359
To page
366
Abstract
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 Au15Ag40 nanoalloy is started at 470 K and raised to peak at 505 K and at about 600 K the total of Au15Ag40 melted. We also obtained the Lindemann parameter and other properties at several temperatures during the simulation. The power spectrum values at zero frequency used to show the intensity of diffusive motions at the given temperature.
Keywords
Nanoalloys , Molecular Dynamics Simulation , Melting mechanism , Gupta many body model , Multiple histogram method
Journal title
Physical Chemistry Research
Serial Year
2017
Record number
2511635
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