2001/11/09 by David J. Gonzalez, D. J. González, L. González +5
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #High-pressure geophysics and materials #Material Dynamics and Properties #cond-mat.dis-nn
paper · pdf · doi:10.1103/physrevb.65.184201
15 pages, 12 figures, 2 tables, submitted to PRB
arxiv created 2001/11/09 · openalex publication_date 2002/04/08 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 and 1323 K, for which x-ray and neutron scattering data are available. A 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.