Abstract:
We presents a first-principles investigation on the interaction energy of hydrogen and vacancies with α-zirconium. It is established that the presence of vacancies in zirconium increases the hydrogen–metal binding energy; the presence of hydrogen in the zirconium lattice reduces the vacancy formation energy. It is shown that hydrogen and vacancies in zirconium form complexes that considerably distort the metal lattice. The increase in the covalency degree of the metal–metal and hydrogen–metal bounds is observed in the vicinity of these complexes.
Citation:
L. A. Svyatkin, Yu. M. Koroteev, I. P. Chernov, “Mutual influence of hydrogen and vacancies in α-zirconium on the energy of their interaction with metal”, Fizika Tverdogo Tela, 60:1 (2018), 13–21; Phys. Solid State, 61:1 (2018), 10–19
\Bibitem{SvyKorChe18}
\by L.~A.~Svyatkin, Yu.~M.~Koroteev, I.~P.~Chernov
\paper Mutual influence of hydrogen and vacancies in $\alpha$-zirconium on the energy of their interaction with metal
\jour Fizika Tverdogo Tela
\yr 2018
\vol 60
\issue 1
\pages 13--21
\mathnet{http://mi.mathnet.ru/ftt9321}
\crossref{https://doi.org/10.21883/FTT.2018.01.45282.020}
\elib{https://elibrary.ru/item.asp?id=32737367}
\transl
\jour Phys. Solid State
\yr 2018
\vol 61
\issue 1
\pages 10--19
\crossref{https://doi.org/10.1134/S1063783418010262}
Linking options:
https://www.mathnet.ru/eng/ftt9321
https://www.mathnet.ru/eng/ftt/v60/i1/p13
This publication is cited in the following 4 articles:
Menglin Feng, Guangdong Liu, Zhixiao Liu, Wangyu Hu, Xinfu He, Huiqiu Deng, “Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study”, Modelling Simul. Mater. Sci. Eng., 28:8 (2020), 085007
Iurii Bordulev, Viktor Kudiiarov, Leonid Svyatkin, Maxim Syrtanov, Ekaterina Stepanova, Jakub Čížek, Marian Vlček, Ke Li, Roman Laptev, Andrey Lider, “Positron annihilation spectroscopy study of defects in hydrogen loaded Zr-1Nb alloy”, Journal of Alloys and Compounds, 798 (2019), 685
Qicheng Tang, L. A. Svyatkin, I. P. Chernov, “Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium: A first-principles study”, Phys. Rev. B, 99:20 (2019)
L.A. Svyatkin, O.V. Lopatina, I.P. Chernov, Yu. M. Koroteev, “Core electron level shifts in zirconium induced by vacancy, helium and hydrogen”, Computational Materials Science, 153 (2018), 176