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

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.
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 0965-0393; 517109
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 22; Journal Issue: 7; Journal ID: ISSN 0965-0393
IOP Publishing
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
77 NANOSCIENCE AND NANOTECHNOLOGY; nanoparticles; core/shell; molecular dynamics; monte carlo; embedded-atom method; silver; copper
OSTI Identifier: