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

Article

关键词: ZR-H;    THERMAL-DIFFUSIVITY;    AB-INITIO;    HYDRIDE;    SUPERCONDUCTIVITY;    TITANIUM;    DEUTERIDES;    DIHYDRIDES;    STABILITY;    PHASE;   

DOI  :  10.1103/PhysRevB.99.205152

来源: SCIE

【 摘 要 】

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 delta-epsilon phase transition. It is shown that the tetragonal lattice distortion due to the delta-epsilon 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.

【 授权许可】

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