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arXiv · 1806.00847

Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium: a first-principles study

Qicheng Tang·L. A. Svyatkin·I. P. Chernov
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Abstract

The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of the anomalous decrease in the electrical resistivity of the Zr-H system with the increase of hydrogen concentration (at the high concentrations of H/Zr$>$1.5) was studied. It was found that the hydrogen concentration, where the resistivity starts to decrease, is very close to the critical concentration of the $δ-\varepsilon$ phase transition. It was shown that the tetragonal lattice distortion due to the $δ-\varepsilon$ phase transition of the Zr-H system eliminates imaginary phonon frequencies and the strong electron-phonon coupling of the $δ$ phase and, as a result, leads to the reduction of the electrical resistivity of the Zr-H system at a high hydrogen concentration.

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Qicheng Tang, L. A. Svyatkin, I. P. Chernov. 2019-05-29. Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium: a first-principles study. https://doi.org/10.1103/physrevb.99.205152

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