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Bastian Holst

Ab-initio-Simulationen für die Zustandsgleichung und Transportgrößen von dichtem Wasserstoff

Universität Rostock, 2010

Abstract: The results obtained from ab-initio simulations for warm dense hydrogen are presented in this work. The simulations combine classical molecular dynamics and density functional theory. Besides the thermal and the caloric equation of state, also the electrical and thermal conductivity as well as the reflectivity, the absorption coefficient and the thermopower are presented. A nonmetal-to-metal transition at high pressures was observed. Comparison with experiments showed best agreement and confirmed the reliability of the presented results.

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