Hydrogen motion in near stoichiometric yttrium dihydride at elevated temperatures

Cakmak, Ercan; Cinbiz, Mahmut Nedim; Sundar, Aditya; Mamontov, Eugene; Yu, Jianguo; Hu, Xunxiang; Linton, Kory D.

doi:10.1016/j.jnucmat.2024.154972

Hydrogen motion in near stoichiometric yttrium dihydride at elevated temperatures

Journal Article · Wed Feb 14 23:00:00 EST 2024 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2024.154972· OSTI ID:2333848

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Univ. of Michigan, Ann Arbor, MI (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Sichuan Univ., Chengdu (China); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sichuan Univ., Chengdu (China)

The high-temperature motion of hydrogen in near stoichiometric yttrium dihydride (YH_x, x = 1.62 and 1.87 at.%) was investigated using incoherent quasi-elastic neutron scattering and Density Functional Theory (DFT) calculations as a function of hydrogen stoichiometry. Translational motion (diffusivity) of hydrogen in yttrium dihydride was only observed in a temperature range of 1073–1173 K under vacuum environment. Here, the hydrogen motion was found to be limited to the tetrahedral sublattice, and diffusivity of hydrogen was observed to increase with decreasing hydrogen stoichiometry. The same behavior was also supported with DFT calculations. The DFT results also indicated that certain migration paths with smaller energy barriers favored H jump resulting in higher diffusivities.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

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

OSTI ID:: 2333848

Alternate ID(s):: OSTI ID: 2373086

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (32)

Studying nuclear magnetic resonance spectra of zirconium and yttrium hydrides Khodosov, E. F.; Andrievskii, R. A. Soviet Powder Metallurgy and Metal Ceramics, Vol. 6, Issue 8 https://doi.org/10.1007/BF00774553	journal	August 1967
The H−Y (Hydrogen-Yttrium) system Khatamian, D.; Manchester, F. D. Bulletin of Alloy Phase Diagrams, Vol. 9, Issue 3 https://doi.org/10.1007/BF02881276	journal	June 1988
The nature and properties of transition metal hydrides Libowitz, G. G. Journal of Nuclear Materials, Vol. 2, Issue 1 https://doi.org/10.1016/0022-3115(60)90019-2	journal	March 1960
Hydrogen locations, diffusion and the electronic density of states in yttrium dihydrides: A nuclear magnetic resonance investigation Anderson, D. L.; Barnes, R. G.; Hwang, T. Y. Journal of the Less Common Metals, Vol. 73, Issue 2 https://doi.org/10.1016/0022-5088(80)90309-4	journal	September 1980
Hydrides as neutron moderator and reflector materials Vetrano, J. B. Nuclear Engineering and Design, Vol. 14, Issue 3 https://doi.org/10.1016/0029-5493(70)90159-7	journal	February 1971
Electronic band structures of metal hydrides Switendick, A. C. Solid State Communications, Vol. 8, Issue 18 https://doi.org/10.1016/0038-1098(70)90720-9	journal	September 1970
Temperature dependence of hydrogen site occupancy in Yttrium dihydride Goldstone, J. A.; Eckert, J.; Richards, P. M. Solid State Communications, Vol. 49, Issue 5 https://doi.org/10.1016/0038-1098(84)90667-7	journal	February 1984
Model-independent measurements of hydrogen diffusivity in the yttrium dihydrides Majer, G.; Gottwald, J.; Peterson, D. T. Journal of Alloys and Compounds, Vol. 330-332 https://doi.org/10.1016/S0925-8388(01)01452-9	journal	January 2002
The impacts of charge transfer, localization, and metallicity on hydrogen retention and transport capacity Sundar, Aditya; Huang, Yuqing; Yu, Jianguo International Journal of Hydrogen Energy, Vol. 47, Issue 46 https://doi.org/10.1016/j.ijhydene.2022.04.145	journal	May 2022
Heterogeneous microstructure of yttrium hydride and its relation to mechanical properties Gietl, Hanns; Garrison, Ben; Sprouster, David J. Journal of the European Ceramic Society, Vol. 43, Issue 8 https://doi.org/10.1016/j.jeurceramsoc.2023.01.015	journal	July 2023
Incoherent Quasielastic Neutron Scattering study of hydrogen diffusion in thorium–zirconium hydrides Terrani, Kurt A.; Mamontov, Eugene; Balooch, Mehdi Journal of Nuclear Materials, Vol. 401, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2010.04.003	journal	June 2010
Hydrogen in zirconium alloys: A review Motta, Arthur T.; Capolungo, Laurent; Chen, Long-Qing Journal of Nuclear Materials, Vol. 518 https://doi.org/10.1016/j.jnucmat.2019.02.042	journal	May 2019
Direct measurement of hydrogen diffusivity and solubility limits in Zircaloy 2 (formula unit of ZrH0.0155) using incoherent quasi-elastic neutron scattering Heuser, Brent J.; Prisk, Timothy R.; Lin, Jun-li Journal of Nuclear Materials, Vol. 518 https://doi.org/10.1016/j.jnucmat.2019.02.045	journal	May 2019
Fabrication of yttrium hydride for high-temperature moderator application Hu, Xunxiang; Schappel, Danny; Silva, Chinthaka M. Journal of Nuclear Materials, Vol. 539 https://doi.org/10.1016/j.jnucmat.2020.152335	journal	October 2020
A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride Mehta, Vedant K.; Vogel, Sven C.; Shivprasad, Aditya P. Journal of Nuclear Materials, Vol. 547 https://doi.org/10.1016/j.jnucmat.2021.152837	journal	April 2021
Heat Capacities and Thermodynamic Functions of YH ₂ and YD ₂ from 5° to 350°K and the Hydrogen Vibration Frequencies Flotow, Howard E.; Osborne, Darrell W.; Otto, Klaus The Journal of Chemical Physics, Vol. 36, Issue 4 https://doi.org/10.1063/1.1732681	journal	February 1962
A generalized solid-state nudged elastic band method Sheppard, Daniel; Xiao, Penghao; Chemelewski, William The Journal of Chemical Physics, Vol. 136, Issue 7 https://doi.org/10.1063/1.3684549	journal	February 2012
Neutron Scattering from a Liquid on a Jump Diffusion Model Chudley, C. T.; Elliott, R. J. Proceedings of the Physical Society, Vol. 77, Issue 2 https://doi.org/10.1088/0370-1328/77/2/319	journal	February 1961
Quasielastic neutron scattering study of hydrogen motion in C14- and C15-type ZrCr ₂ H _x Skripov, A. V.; Pionke, M.; Randl, O. Journal of Physics: Condensed Matter, Vol. 11, Issue 6 https://doi.org/10.1088/0953-8984/11/6/013	journal	January 1999
Electronic structure of metal hydrides. I. Optical studies of Sc H 2 , Y H 2 , and Lu H 2 Weaver, J. H.; Rosei, R.; Peterson, D. T. Physical Review B, Vol. 19, Issue 10 https://doi.org/10.1103/PhysRevB.19.4855	journal	May 1979
Electronic structure of metal hydrides. II. Band theory of Sc H 2 and Y H 2 Peterman, D. J.; Harmon, B. N.; Marchiando, J. Physical Review B, Vol. 19, Issue 10 https://doi.org/10.1103/PhysRevB.19.4867	journal	May 1979
Crystal structure of YD 1.96 and YH 1.98 by neutron diffraction Khatamian, D.; Kamitakahara, W. A.; Barnes, R. G. Physical Review B, Vol. 21, Issue 6 https://doi.org/10.1103/PhysRevB.21.2622	journal	March 1980
Hydrogen location in yttrium dihydride by means of NMR measurements Anderson, D. L.; Barnes, R. G.; Peterson, D. T. Physical Review B, Vol. 21, Issue 6 https://doi.org/10.1103/PhysRevB.21.2625	journal	March 1980
Variational calculation of NMR relaxation of diffusing ions by impurity centers Richards, Peter M. Physical Review B, Vol. 25, Issue 3 https://doi.org/10.1103/PhysRevB.25.1514	journal	February 1982
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Hydrogen Diffusion in f.c.c. TiH _x and YH _x : Two Distinct Examples for Diffusion in a Concentrated Lattice Gas Stuhr, U.; Steinbinder, D.; Wipf, H. Europhysics Letters (EPL), Vol. 20, Issue 2 https://doi.org/10.1209/0295-5075/20/2/005	journal	September 1992
High-Temperature Diffusion of Hydrogen in YH _x (1.80≤x≤1.97)* Stuhr, Uwe; Schlereth, Michael; Steinbinder, Detlef Zeitschrift für Physikalische Chemie, Vol. 164, Issue Part_1 https://doi.org/10.1524/zpch.1989.164.Part_1.0929	journal	January 1989
Prevention of Hydrogen Embrittlement in Steels Bhadeshia, Harshad Kumar Dharamshi Hansraj ISIJ International, Vol. 56, Issue 1 https://doi.org/10.2355/isijinternational.ISIJINT-2015-430	journal	January 2016
DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6 https://doi.org/10.6028/jres.114.025	journal	November 2009

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