Abstract
This paper presents the first-principles 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 high concentrations of H/Zr>1.5) is studied. It is found that the hydrogen concentration where the resistivity starts to decrease is very close to the critical concentration of the δ-ϵ phase transition. It is shown that the tetragonal lattice distortion due to the δ-ϵ 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.
Original language | English |
---|---|
Article number | 205152 |
Journal | Physical Review B |
Volume | 99 |
Issue number | 20 |
DOIs | |
Publication status | Published - 28 May 2019 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics