Energetics of the formation of Cu-Ag core–shell nanoparticles
Abstract
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.
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1143121
- Report Number(s):
- SAND-2014-2975J
Journal ID: ISSN 0965-0393; 517109
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Journal Article: 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
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY; nanoparticles; core/shell; molecular dynamics; monte carlo; embedded-atom method; silver; copper
Citation Formats
Chandross, Michael. Energetics of the formation of Cu-Ag core–shell nanoparticles. United States: N. p., 2014.
Web. doi:10.1088/0965-0393/22/7/075012.
Chandross, Michael. Energetics of the formation of Cu-Ag core–shell nanoparticles. United States. doi:10.1088/0965-0393/22/7/075012.
Chandross, Michael. Mon .
"Energetics of the formation of Cu-Ag core–shell nanoparticles". United States. doi:10.1088/0965-0393/22/7/075012. https://www.osti.gov/servlets/purl/1143121.
@article{osti_1143121,
title = {Energetics of the formation of Cu-Ag core–shell nanoparticles},
author = {Chandross, Michael},
abstractNote = {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.},
doi = {10.1088/0965-0393/22/7/075012},
journal = {Modelling and Simulation in Materials Science and Engineering},
issn = {0965-0393},
number = 7,
volume = 22,
place = {United States},
year = {2014},
month = {10}
}
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