Energetics of the formation of Cu-Ag core–shell nanoparticles

Journal Article · Mon Oct 06 00:00:00 EDT 2014 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/0965-0393/22/7/075012· OSTI ID:1143121

Chandross, Michael ^[1]

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1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Our work presents molecular dynamics and Monte Carlo simulations aimed at developing an understanding of the formation of core–shell Cu-Ag nanoparticles. The effects of surface and interfacial energies were considered and used to form a phenomenological model that calculates the energy gained upon the formation of a core–shell structure from two previously distinct, non-interacting nanoparticles. In most cases, the core–shell structure was found to be energetically favored. Specifically, the difference in energy as a function of the radii of the individual Cu and Ag particles was examined, with the assumption that a core–shell structure forms. In general, it was found that the energetic gain from forming such a structure increased with increasing size of the initial Ag particle. This result was interpreted as a result of the reduction in surface energy. Moreover, for two separate particles, both Cu and Ag contribute to the surface energy; however, for a core–shell structure, the only contribution to the surface energy is from the Ag shell and the Cu contribution is changed to a Cu–Ag interfacial energy, which is always smaller.

• Research Organization: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: AC04-94AL85000
• OSTI ID: 1143121
• Report Number(s): SAND--2014-2975J; 517109
• Journal Information: Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 7 Vol. 22; ISSN 0965-0393
• Publisher: IOP Publishing
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
copper
core/shell
embedded-atom method
molecular dynamics
monte carlo
nanoparticles
silver