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P: Plasmaphysik

P 34: Dichte Plasmen 2 und Theorie 2

P 34.2: Vortrag

Donnerstag, 30. März 2006, 11:30–11:45, 1004

Quantum molecular dynamics simulations for warm dense alkali metals — •A. Kietzmann¹, R. Redmer¹, F. Hensel², M. P. Desjarlais³, and T. R. Mattsson³ — ¹Universität Rostock — ²Philipps-Universität Marburg — ³Sandia National Laboratories

The physical properties of fluid alkali metals have been studied intensively both experimentally and theoretically. The most interesting feature is the occurrence of a metal-to-nonmetal transition in the density-temperature region of the liquid-vapor phase transition. The structural changes in alkali fluids when thermally expanded from the melting to the critical point were measured using neutron and X-ray scattering experiments. We have performed QMD simulations for expanded fluid Cs and Rb. The pair correlation function, next-neighbor distance and coordination number for several densities and temperatures were calculated by analyzing the QMD runs and compared with experimental results. The QMD calculations were performed on the highly parallelized compute server at the No-dqNorddeutscher Verbund für Hoch- und HöchstleistungsrechnenNo-dq.