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Chemical ordering effect on melting temperature, surface energy of copper–gold bimetallic nanocluster

Authors
Journal
Journal of Alloys and Compounds
0925-8388
Publisher
Elsevier
Publication Date
Volume
617
Identifiers
DOI: 10.1016/j.jallcom.2014.08.052
Keywords
  • Molecular Dynamics
  • Surface Energy
  • Melting Temperature
  • Copper–Gold Bimetallic Nanocluster
Disciplines
  • Chemistry

Abstract

Abstract Molecular dynamics simulations using the Gupta potential have been used to study bimetallic Au–Cu nanoclusters. Particular attention has been paid to the effect of chemical ordering on the surface energy, the radial distribution function and the melting temperature. The surface energy of a Au nanocluster is lower than the surface energy of a Cu nanocluster. The position of the peaks of the radial distribution function do not depend on the Au fraction of the bimetallic Au–Cu nanoclusters. Au doping of Cu nanoclusters leads to a significant decrease of the surface energy. The melting temperature that we have calculated for Au–Cu alloys with mole fractions of 0, 0.25, 0.50, 0.75 and 1 are in agreement with available experimental data.

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