A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au
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.
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Related Subject Headings
- Materials
- 5104 Condensed matter physics
- 4016 Materials engineering
- 0912 Materials Engineering
- 0205 Optical Physics
- 0204 Condensed Matter Physics
Citation
Published In
DOI
ISSN
Publication Date
Volume
Start / End Page
Related Subject Headings
- Materials
- 5104 Condensed matter physics
- 4016 Materials engineering
- 0912 Materials Engineering
- 0205 Optical Physics
- 0204 Condensed Matter Physics