Lattice dynamics of high-pressure hydrides studied by inelastic neutron scattering

Antonov, Vladimir E.; Fedotov, Vladimir K.; Ivanov, Alexander S.; Kolesnikov, Alexander I.; Kuzovnikov, Michael; Tkacz, Marek; Yartys, Volodymyr A.

doi:10.1016/j.jallcom.2022.164208

Title: Lattice dynamics of high-pressure hydrides studied by inelastic neutron scattering

Journal Article · 11 February 2022 · Journal of Alloys and Compounds

DOI: https://doi.org/10.1016/j.jallcom.2022.164208 · OSTI ID:1870216

Antonov, Vladimir E. ^[1]; Fedotov, Vladimir K. ^[2]; Ivanov, Alexander S. ^[3];

^[4]; Kuzovnikov, Michael ^[5]; Tkacz, Marek ^[6]; Yartys, Volodymyr A. ^[7]

Russian Academy of Sciences (RAS), Moscow (Russian Federation). Institute of Solid State Physics; National Research University of Higher School of Economics, Moscow (Russian Federation)
Russian Academy of Sciences (RAS), Moscow (Russian Federation). Institute of Solid State Physics
Inst. Laue-Langevin (ILL), Grenoble (France)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Russian Academy of Sciences (RAS), Moscow (Russian Federation). Institute of Solid State Physics; Univ. of Edinburgh, Scotland (United Kingdom)
Polish Academy of Sciences (PAS), Warsaw (Poland). Inst. of Physical Chemistry
Institute for Energy Technology (IFE), Kjeller (Norway)

Due to the small mass and anomalously large neutron scattering cross-section of proton (about 80 barns compared to a few barns for other nuclei), inelastic neutron scattering is considered as one of the most effective tools in studying optical vibrations of hydrogen atoms in metal hydrides. The current review is focused on the binary hydrides of 3d- and 4d-metals of groups VI–VIII, which were produced at high hydrogen pressures of several gigapascals in relatively large quantities of hundreds of mg, quenched to low temperature and studied by INS ex situ at ambient pressure with high statistical accuracy. One of the unusual effects revealed by INS is a strong increase in the strength of the metal-hydrogen interactions with decreasing atomic number of the d-metal accompanied by an increase in the Me-H distance. Based on the available experimental results, the spectra g(E) of the phonon density of states and temperature dependencies CV(T) of the heat capacity at constant volume at T up to 1000 K have been derived in this paper and presented both in the figures and in digital form. This provides the reference data for the theoretical investigations of the crystal structures and compositions of new practically important hydrides giving the opportunity to validate calculation methods by comparing the calculated g(E) and CV(T) with the accurate experimental dependencies for the binary hydrides. Recent INS studies showed [R.A. Klein et al., J. Alloy. Compd. 894 (2022) 162381] that the fingerprints of anomalously short H-H separations of 1.6 Å violating the “2 Å rule” can be easily and unambiguously identified in the complex INS spectra of quaternary hydrides (La,Ce)NiInH_1+x. This makes neutron spectroscopy an attractive means for obtaining valuable data in the search for novel hydrides with a record high hydrogen capacity.

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

Sponsoring Organization:: European Research Council; Russian Foundation for Basic Research; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1870216

Journal Information:: Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Vol. 905; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Displacive ordering in the hydrogen sublattice of yttrium trihydride Fedotov, V. K.; Antonov, V. E.; Bashkin, I. O. Journal of Physics: Condensed Matter, Vol. 18, Issue 5 https://doi.org/10.1088/0953-8984/18/5/012	journal	January 2006
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A real-time neutron diffraction study of phase transitions in the Ti-D system after high-pressure treatment Kolesnikov, A. I.; Balagurov, A. M.; Bashkin, I. O. Journal of Physics: Condensed Matter, Vol. 5, Issue 29 https://doi.org/10.1088/0953-8984/5/29/003	journal	July 1993
Neutron scattering studies of ordered gamma -ZrD Kolesnikov, A. I.; Balagurov, A. M.; Bashkin, I. O. Journal of Physics: Condensed Matter, Vol. 6, Issue 43 https://doi.org/10.1088/0953-8984/6/43/004	journal	October 1994
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Neutron spectroscopy of fullerite hydrogenated under high pressure; evidence for interstitial molecular hydrogen Kolesnikov, A. I.; Antonov, V. E.; Bashkin, I. O. Journal of Physics: Condensed Matter, Vol. 9, Issue 13 https://doi.org/10.1088/0953-8984/9/13/022	journal	March 1997
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Title: Lattice dynamics of high-pressure hydrides studied by inelastic neutron scattering

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