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DIFUSIÓN DE HIDRÓGENO EN HCP Zr

Anales AFA, 2021-12, Vol.32 (4), p.120-127 [Peer Reviewed Journal]

This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. ;ISSN: 1850-1168 ;EISSN: 1850-1168 ;DOI: 10.31527/analesafa.2021.32.4.120

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  • Title:
    DIFUSIÓN DE HIDRÓGENO EN HCP Zr
  • Author: García, C. ; Ramunni, V. P.
  • Subjects: PHYSICS, APPLIED
  • Is Part Of: Anales AFA, 2021-12, Vol.32 (4), p.120-127
  • Description: We study the behavior of hydrogen (H) in the α and β phases of Zr and in the β phase of Nb, using the Siesta and Vasp first principles codes based on the density functional theory (DFT). We calculate the hydrogen solution energy, the binding energy of the H-H and H-Nb complexes, as well as, the mixing energy of the Zr-Nb system. Furthermore, we have proposed a simple model for the study of the hydrogen diffusion (DH) mediated by interstitial mechanism in hcp Zr. We find that interstitial hydrogen diffuses isotropically according to DH = 1.1×10−7 exp(−42KJ.mol−1/RT) (m2/s). Our results are in good agreement with experimental data and other Kinetic Monte Carlo (KMC) calculations. Finally, the formation energies of the three most stable hydrides in the hcp Zr phase were also calculated.
  • Publisher: Asociación Física Argentina
  • Language: Portuguese
  • Identifier: ISSN: 1850-1168
    EISSN: 1850-1168
    DOI: 10.31527/analesafa.2021.32.4.120
  • Source: SciELO
    DOAJ Directory of Open Access Journals
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