Open AccessHYDROGEN DIFFUSION IN HCP Zr
Author(s) -
César García,
AUTHOR_ID,
V.P. Ramunni,
AUTHOR_ID
Publication year - 2022
Publication title -
anales/anales afa
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.14
H-Index - 2
eISSN - 1850-1168
pISSN - 0327-358X
DOI - 10.31527/analesafa.2021.32.4.120
Subject(s) - hydrogen , siesta (computer program) , diffusion , density functional theory , materials science , kinetic monte carlo , binding energy , kinetic energy , phase (matter) , thermodynamics , monte carlo method , chemistry , crystallography , computational chemistry , atomic physics , ab initio quantum chemistry methods , physics , molecule , statistics , mathematics , organic chemistry , quantum mechanics
We study the behavior of hydrogen (H) in theαandβphases of Zr and in theβphase of Nb, using the Siesta andVasp 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=1.1×10−7exp(−42 KJ.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.