Mutual influence of hydrogen and vacancies in α-zirconium on the energy of their interaction with metal

Svyatkin, Leonid; Koroteev, Yu. M.; Chernov, I. P.

doi:10.1134/s1063783418010262

Cited by 4 publications

(1 citation statement)

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“…To study the influence of hydrogen on the mechanical properties of zirconiumbased alloys, knowledge of the atomic structure of the Zr-H system is necessary. It was shown in experimental and theoretical works that at low H concentrations, the Zr-H system has a hexagonal close packed (HCP) structure and H atoms are located at tetragonal interstitial sites [20][21][22][23] . At high H concentrations (1 H/Zr 2), the Zr-H system has a face-centered cubic (FCC) or facecentered tetragonal (FCT) structure 15,[24][25][26][27] .…”

Section: Introductionmentioning

confidence: 99%

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

2019

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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 was 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.

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