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Characterizing the ZrBe2Hx Phase Diagram via Neutron Scattering Methods



Hui Wu, Wei Zhou, Terrence J. Udovic, Jr. Bowman, Bjorn C. Hauback


It is well-known that ZrBe2H1.5 exists as a single-phase hydride with hexagonal P6/mmm symmetry that undergoes some type of hydrogen sublattice ordering below 200 K (235-250 K for ZrBe2D1.5&). Both neutron powder diffraction and neutron vibrational spectroscopy measurements of ZrBed2^Hx at lower hydrogen contents (x<1.5) indicate that at least two other ordered phases exist at low temperatures, coinciding with respective nominal x values of 1 and 0.67. Compared to ZrBe2H1.5, these more-hydrogen-dilute phases possess different structural symmetries (orthorhombic) with different H-sublattice orderings and undergo much-higher-temperature order-disorder transitions at ≈460 K (x=1) and ≈490 K (x=0.67) to the characteristic H-disordered hexagonal P6/mmm structure associated with ZrBe2H1.5.


ZrBe2, intermetallic hydrides, hydrogen storage materials, neutron diffraction, neutron vibrational spectroscopy, density functional theory


Wu, H. , Zhou, W. , Udovic, T. , Bowman, J. and Hauback, B. (2023), Characterizing the ZrBe<sub>2</sub>H<sub>x</sub> Phase Diagram via Neutron Scattering Methods, Inorganics, [online], (Accessed July 20, 2024)


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Created January 1, 2023, Updated January 23, 2024