Abstract
We present results for several structural and dynamical properties of the liquid alloy. The study has been carried out by means of the orbital-free ab initio molecular dynamics method, combined with local ionic pseudopotentials constructed within the same framework. We obtain good agreement with the available experimental data, reproducing accurately, the strong homocoordinating tendencies exhibited by this alloy. The calculated partial dynamic structure factors exhibit clear side peaks whose frequencies, for correspond to the hydrodynamic sound dispersion of the binary alloy, whereas for larger q values fast and slow sound modes are identified. The mass ratio in this system, is the smallest one so far for which the fast mode is observed.
- Received 25 August 2003
DOI:https://doi.org/10.1103/PhysRevE.69.031205
©2004 American Physical Society