|Title: ||Microscopic dynamics in the liquid Li-Na alloy: An ab initio molecular dynamics study|
|Authors: ||González, David J.|
González, Luis Enrique
López, José Manuel
Stott, Malcolm J.
|Issue Date: ||2004|
|Publisher: ||The American Physical Society|
|Description: ||Producción Científica|
|Citation: ||Physical Review E, vol. 69, n 3 (2004), p.1-14|
|Abstract: ||We present results for several structural and dynamical properties of the liquid Li1-xNax 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 q<~0.25Å-1, 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, mNa/mLi≈3, is the smallest one so far for which the fast mode is observed.|
|Peer Review: ||SI|
|Publisher Version: ||http://link.aps.org/doi/10.1103/PhysRevE.69.031205|
|Rights Owner: ||© Todos los derechos reservados|
|Appears in Collections:||DEP33 - Artículos de revista|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.