Hydrogen diffusion in hcp Zirconio

CARLA GARCÍA; RAMUNNI, VIVIANA P.

Anales AFA

Asociación Física Argentina

Lugar: Tandil; Año: 2022 vol. 1 p. 1 - 11

0327-358X

Here, we study the hydrogen (H) behavior in both, the Zr-2.5Nb alloyand in α, βZr and βNb using both, the SIESTA and VASP codes, basedon the density functional theory (DFT). In order to study the effectsof Nb as a trapping site for H in the alloy, we have calculated theenergetic of the hydrogen in Zr-Nb, namely: the hydrogen solutionenergy and the binding energies between H-H and H-Nb complexes, aswell as, the mixing Zr-Nb energy. Furthermore, we proposed a simplemodel for the study of the diffusion of H, D H , mediated byinterstitial mechanism in α Zr. We have verified that theinterstitial hydrogen diffuses isotropically according to D H = 1.1 ×10 −7 exp(−42KJmol −1 /RT ) (m 2 /s), in agreement with theexperimental data and other Numerical results. The three stable hydride structures are also obtained.p { margin-bottom: 0.25cm; line-height: 115%; background: transparent }