Jean Clérouin | PubMed Health

PubMed2006

Very-high-temperature molecular dynamics.

It is shown that a modified scheme of density functional theory, using the Thomas-Fermi kinetic energy functional for the electrons, is well suited to perform very-high-temperature molecular dynamics simulations on high-Z elements. As an example, iron on the principal Hugoniot is simulated up to 5 keV and 5 times the normal density, giving an equation of state in agreement with current models. Ionic structure is obtained and is given to an excellent level of precision by the structure of the one-component plasma computed for a coupling parameter corresponding to Thomas-Fermi ionization.

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PubMed2002

Electrical conductivity of hot expanded aluminum: experimental measurements and ab initio calculations.

Experimental measurements and theoretical calculations of the electrical conductivity of aluminum are presented in the strongly coupled partially degenerate regime (rho=0.3 g/cm(3), 5000<T<15 000 K). The experiments were performed in an isochoric plasma closed vessel designed to confine electrical plasma discharges up to 1.5 GPa. Aluminum properties were determined theoretically by ab initio molecular dynamics simulations in the local density approximation, from which the conductivity was computed using the Kubo-Greenwood formula. The theoretical results were validated in the dense coupled regime against previously published experimental results and then applied to our experimental low density regime, showing that the theoretical results overestimate the experimental conductivities.

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