Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study

Details Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study

2001-11-09

arxiv.org/abs/cond-mat/0111176v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

15 pages, 12 figures, 2 tables, submitted to PRB

Scientific paper

10.1103/PhysRevB.65.184201

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.

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