Raman spectroscopy of zirconium hydride

Lopez-Honorato, Eddie; Liang, Liangbo; Yan, Yong; Montoya, Katherine; Capps, Nathan

doi:10.1016/j.jnucmat.2024.154988

Raman spectroscopy of zirconium hydride

Journal Article · Fri Feb 23 23:00:00 EST 2024 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2024.154988· OSTI ID:2329599

Lopez-Honorato, Eddie ^[1]; ^[1]; Yan, Yong ^[1]; ^[1]; Capps, Nathan ^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

The characterization of zirconium hydride is important in the nuclear industry because of the hydrogen-induced embrittlement of Zircaloy cladding and its use as a neutron moderator. This paper introduces the use of Raman spectroscopy for the characterization of zirconium hydride. First-principles density functional theory (DFT) calculations were used to predict the Raman spectra of ζ-ZrH_0.5, γ-ZrH, δ-ZrH_1.5, δ-ZrH_1.66, and ε-ZrH₂ with all their predicted symmetries; ζ-ZrH_0.5 (P3m1, R$$\overline{3}$$m, C2/m, Cm, Cmmm, and Pn$$\overline{3}$$m); γ-ZrH (P222, Ccce, and P4₂/mmc); δ-ZrH_1.5 (P$$\overline{4}$$m2, P4₂/mcm, Fmmm, Pn$$\overline{3}$$m, Ibam, P2/c, PI, and P4₂/nnm); δ-ZrH_1.66 (Fm$$\overline{3}$$m); and ε-ZrH₂ (Fm$$\overline{3}$$m, R$$\overline{3}$$m, and I₄/mmm). Two samples of Zircaloy-4 containing 133 wt ppm and 360 wt ppm hydrogen were characterized by Raman spectroscopy, showing two signal lines at 215 cm^-1 and 1,187 cm^-1, which were assigned to the presence of δ-ZrH_1.66. These signals had a good spatial correlation with visible hydride precipitates in Raman spectroscopy images. In conclusion, this work provides the basis for the characterization of all possible zirconium hydride compositions and structures using Raman spectroscopy.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP); USDOE Office of Nuclear Energy (NE), Nuclear Fuel Cycle and Supply Chain. Advanced Fuel Campaign; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 2329599

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: 1 Vol. 593; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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