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A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au

Publication ,  Journal Article
Silayi, S; Papaconstantopoulos, DA; Mehl, MJ
Published in: Computational Materials Science
April 15, 2018

We have used the Naval Research Lab (NRL) tight-binding (TB) method to study the electronic and mechanical properties of the noble metals. In order to perform molecular dynamics simulations, we used new TB parameters that work well at smaller interatomic distances. The TB parameters were fitted to the fcc, bcc and sc periodic structures and were demonstrated to be transferable and robust for calculating additional dynamical properties which they had not been fitted to. We calculated the phonon frequencies and density of states at finite temperature and we also performed simulations to determine the temperature dependence of the coefficient of thermal expansion and the mean squared displacement. The energy for vacancy formation as well as energy for fcc-based, bcc-based clusters and icosahedral clusters of different sizes were also calculated. The results compared very well with experimental observations and independent (non-fitted) first-principles density functional calculations.

Duke Scholars

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

April 15, 2018

Volume

146

Start / End Page

278 / 286

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics
 

Citation

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Silayi, S., Papaconstantopoulos, D. A., & Mehl, M. J. (2018). A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au. Computational Materials Science, 146, 278–286. https://doi.org/10.1016/j.commatsci.2018.01.046
Silayi, S., D. A. Papaconstantopoulos, and M. J. Mehl. “A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au.” Computational Materials Science 146 (April 15, 2018): 278–86. https://doi.org/10.1016/j.commatsci.2018.01.046.
Silayi S, Papaconstantopoulos DA, Mehl MJ. A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au. Computational Materials Science. 2018 Apr 15;146:278–86.
Silayi, S., et al. “A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au.” Computational Materials Science, vol. 146, Apr. 2018, pp. 278–86. Scopus, doi:10.1016/j.commatsci.2018.01.046.
Silayi S, Papaconstantopoulos DA, Mehl MJ. A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au. Computational Materials Science. 2018 Apr 15;146:278–286.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

April 15, 2018

Volume

146

Start / End Page

278 / 286

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics