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Effect of Equivalent Sites on the Dynamics of Bimetallic Nanoparticles

Published online by Cambridge University Press:  18 December 2012

C. Fernández-Navarro ,
A. J. Gutiérrez-Esparza ,
J.M. Montejano-Carrizales  and
S.J. Mejía-Rosales
C. Fernández-Navarro
Affiliation:
Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, Nuevo León, México 66450
A. J. Gutiérrez-Esparza
Affiliation:
División de Ciencias e Ingenierías, Universidad de Guanajuato, León, Gto. México 37150
J.M. Montejano-Carrizales
Affiliation:
Instituto de Física, Universidad Autónoma de San Luis Potosí, San Luis Potosí, S.L.P., México 78000
S.J. Mejía-Rosales
Affiliation:
Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, Nuevo León, México 66450
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Abstract

Using a Sutton and Chen interatomic potential, we study the molecular dynamics of Au-Pd nanoparticles with an initial icosahedral structure at different temperatures and concentrations, where each relative concentration of the 561-atom particles was made by placing atoms of the same species at equivalent sites, in order to identify under which conditions the melting transition temperature appears for each particle. In addition, we compute global order parameters in order to correlate the obtained results with the caloric curves of each particle. As a result, we observe that the melting transition temperature depends on the relative atomic positions of gold and palladium. The melting transition temperature of the Au-Pd alloy particles appears at higher temperature than that of the pure-gold particle. From the analysis of the structure of the particles, we found that the melting temperature increases with the proportion of gold atoms, and for those particles with a higher concentration of palladium on the surface, we observe an early migration of gold atoms before the melting transition temperature appears.

Keywords

AuPdalloysnanostructuressimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1479: Symposium S – Nanostructured Materials and Nanotechnology—2012 , 2012 , pp. 1 - 8
Copyright
Copyright © Materials Research Society 2012

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