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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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Ground-state energies of simple metals

A structural expansion for the static ground-state energy of a simple metal is derived. Two methods are presented, one an approach based on single-particle band structure which treats the electron gas as a nonlinear dielectric, the other a more general many-particle analysis using finite-temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi-surface distortions, and chemical-potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron-ion interaction and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero-temperature thermodynamic functions of atomic hydrogen are reported.

Hammerberg, J.↗

Aluminum under high pressure. I - Equation of state

A curve of applied pressure versus lattice constant is calculated for single-crystal aluminum. It results from an application of the method of structural expansions for deriving the energies of simple metals, a method known to give reasonable results for the elastic constants even at second order in the effective electron-ion interaction. The latter is taken from Fermi-surface analysis, and it is verified that the extant face-centered cubic structure remains the preferred crystalline phase up to the highest pressures considered. Arguments are given to suggest that the curve should have reasonable a priori accuracy and can admit possible improvement if experimental data in the intermediate-pressure region can be provided to refine the (in principle) energy-dependent pseudopotential. At three megabars, the lattice constant is reduced by only 22 per cent; the ion cores at this pressure are still very well separated.

Friedli, C.↗

Electronic properties of PbMo6S8 and CuxMo6S8

Normal-state properties of sputtered, evaporated, and sintered PbMo6S8 and CuxMo6S8 (where x is between 1.6 and 2.5) samples are reported. These include the temperature dependence of resistivity, magnetoresistance, and Hall effect. When combined with superconducting properties (measured on the same samples) and theory, a number of Fermi-surface and superconducting parameters are derived. Fits to the temperature dependence of the resistivity are compared with similar fits for A-15 structure superconductors.

Woollam, J. A.↗