Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study
Disordered Systems and Neural Networks
2009-11-07 v1
Abstract
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron scattering data are available. A new kinetic energy functional, which fulfills a number of physically relevant conditions is employed, along with a local first principles pseudopotential. In addition to a comparison with experiment, we also compare our ab-initio results with those obtained from conventional molecular dynamics simulations using effective interionic pair potentials derived from second order pseudopotential perturbation theory.
Keywords
Cite
@article{arxiv.cond-mat/0111176,
title = {Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study},
author = {David J. Gonzalez and Luis Enrique Gonzalez and Jose Manuel Lopez and Malcolm J. Stott},
journal= {arXiv preprint arXiv:cond-mat/0111176},
year = {2009}
}
Comments
15 pages, 12 figures, 2 tables, submitted to PRB