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 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Cite this
Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium : A first-principles study. / Tang, Qicheng; Svyatkin, L. A.; Chernov, I. P.
In: Physical Review B, Vol. 99, No. 20, 205152, 28.05.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium
T2 - A first-principles study
AU - Tang, Qicheng
AU - Svyatkin, L. A.
AU - Chernov, I. P.
PY - 2019/5/28
Y1 - 2019/5/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85066409295&partnerID=8YFLogxK
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U2 - 10.1103/PhysRevB.99.205152
DO - 10.1103/PhysRevB.99.205152
M3 - Article
VL - 99
JO - Physical Review B
JF - Physical Review B
SN - 2469-9950
IS - 20
M1 - 205152
ER -