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Electrical conductivity of warm expanded Al (Articolo in rivista)

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Faussurier, G; Blancard, C; Renaudin, P; Silvestrelli, PL (2006)
Electrical conductivity of warm expanded Al
in Physical review. B, Condensed matter and materials physics
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CEA, DAM France, Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France; Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy; DEMOCRITOS Natl Simulat Ctr, Trieste, Italy (literal)

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The electronic and ionic structures of warm expanded aluminum are determined self-consistently using an average-atom formalism based on density-functional theory and Gibbs-Bogolyubov inequality. Ion configurations are generated using a least-squares fit of the pair distribution function deduced from the average-atom model calculations. The electrical conductivity is computed from the Kubo-Greenwood formula for the optical conductivity implemented in a molecular dynamics scheme based on density-functional theory. This method allows us to go beyond the Ziman approach used in the average-atom formalism. Moreover, it is faster than performing quantum molecular dynamics simulations to obtain ion configurations for the conductivity calculation. Numerical results and comparisons with experiments are presented and discussed. (literal)

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