Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first principles calculations

We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed by first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due to temperature, compression, and chemistry by comparing the...

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Bibliographic Details
Published in:arXiv.org 2018-03
Main Authors: Wagle, Fabian, de Koker, Nico, Steinle-Neumann, Gerd
Format: Article
Language:English
Subjects:
Electrical resistivity
Electron transport
First principles
Interatomic distance
Iron
Organic chemistry
Planetary cores
Saturation
Sulfur
Transport properties
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Summary:We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed by first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due to temperature, compression, and chemistry by comparing the electron mean free path from the Drude response of optical conductivity to the mean interatomic distance. At high compression and high sulfur concentration the Ioffe-Regel condition is satisfied, and the temperature coefficient of resistivity changes sign from positive to negative. We show that this happens due to a decrease of the \(d\)-density of states at the Fermi level in response to thermal broadening.
ISSN:2331-8422
DOI:10.48550/arxiv.1803.02649