Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium: a first-principles study
| Autor: | Tang, Qicheng, Svyatkin, L. A., Chernov, I. P. |
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| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Phys. Rev. B 99, 205152 (2019) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.99.205152 |
| Popis: | 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 $\delta-\varepsilon$ phase transition. It was shown that the tetragonal lattice distortion due to the $\delta-\varepsilon$ phase transition of the Zr-H system eliminates imaginary phonon frequencies and the strong electron-phonon coupling of the $\delta$ phase and, as a result, leads to the reduction of the electrical resistivity of the Zr-H system at a high hydrogen concentration. Comment: 11 pages, 13 figures, 1 table |
| Databáze: | arXiv |
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