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A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys

Abstract

In this study, the classical molecular dynamics simulations in canonical ensemble conditions (NVT) were used to investigate the dynamical properties of bimetallic Co–Au nanoalloy clusters with the interatomic interactions modeled by Gupta many-body potential. Global optimizations were performed using basin-hopping algorithm for all compositions of 147 atom Co–Au bimetallic clusters. A structure based on icosahedron was obtained for the majority of the compositions. Structural analysis results showed that lower surface and cohesive energy of Au atoms give rise to Au atoms on the surface sites preferably. The global minimum structures were taken as the initial configurations for MD simulations. We obtained caloric curves and also Lindemann parameters to investigate melting transitions. In general, the melting temperatures were fluctuated around 675 K for Au-rich compositions and 750 K for Co-rich compositions.

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Funding

Support was from Bülent Ecevit University Scientific Research Projects Coordinatorship foundation with the project code 2016-22794455-02.

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Correspondence to Haydar Arslan.

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The authors declare that they have no conflict of interest.

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Arslan, H., Garip, A.K. & Taran, S. A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys. J Nanopart Res 21, 130 (2019). https://doi.org/10.1007/s11051-019-4568-4

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  • DOI: https://doi.org/10.1007/s11051-019-4568-4

Keywords

  • Au-Co nanoalloys
  • Structural stability
  • Melting dynamics
  • Modeling and simulation