Superionic-like diffusion in yttrium dihydride

Huang, Yuqing; Yu, Jianguo; Cinbiz, M. Nedim; Eapen, Jacob

doi:10.1038/s41598-025-02515-9

Superionic-like diffusion in yttrium dihydride

Journal Article · Sun May 25 00:00:00 EDT 2025 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-025-02515-9· OSTI ID:3002236

^[1]; ^[2]; ^[3]; Eapen, Jacob ^[1]

North Carolina State University, Raleigh, NC (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

For the next-generation high temperature microreactors, yttrium dihydride (YH₂) is an attractive solid state neutron moderator. Despite a number of recent investigations, the mechanism of hydrogen transport remains poorly understood. Experimental evaluations of diffusivity are inconclusive with large variations in diffusivities and activation energies. In this work, we perform ab initio molecular dynamics (AIMD) simulations on YH₂ for temperatures spanning 300 K to 1200 K. Our main finding is that YH₂ shows a superionic-like behavior with hydrogen atoms hopping from one native site to another above a characteristic temperature of 800 K. This correlated motion results in quasi-one-dimensional string-like displacements that enable the hydrogen atoms to diffuse rapidly. We confirm that the octahedral sites are mostly unoccupied, although channeling through them is the most favored pathway between lattice hops above 800 K. At the highest temperature of 1200 K, the string relaxation time is merely of the order of a few picoseconds, which indicates a liquid-like diffusive behavior. Based on the formation of spontaneous thermal vacancies, an order-disorder crossover temperature T_α ~ 800 K is established for YH₂ with an activation energy of 0.83 eV for hydrogen diffusion in the superionic-like state.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC05-00OR22725; AC07-05ID14517

OSTI ID:: 3002236

Alternate ID(s):: OSTI ID: 2580681

Report Number(s):: INL/JOU--25-85591-Rev000

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 15; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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