Characterizing the ZrBe2Hx Phase Diagram via Neutron Scattering Methods

Published

January 1, 2023

Author(s)

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

Abstract

It is well-known that ZrBe₂H_1.5 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 ZrBe₂D_{1.5&). Both neutron powder diffraction and neutron vibrational spectroscopy measurements of ZrBe}d2^H_x 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 ZrBe₂H_1.5, 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 ZrBe₂H_1.5.

Citation

Inorganics

Volume

11

Issue

1

Pub Type

Journals

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DOI Link

Keywords

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

Citation

Wu, H. , Zhou, W. , Udovic, T. , Bowman, J. and Hauback, B. (2023), Characterizing the ZrBe₂H_x Phase Diagram via Neutron Scattering Methods, Inorganics, [online], https://dx.doi.org/10.3390/inorganics11010001 (Accessed October 21, 2025)