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Dynamics Study of Superionic Conducting Glass Na 3 PS 4 Using Quasi‐Elastic Gamma‐Ray Scattering: Analysis Based on Diffraction and Reverse Monte Carlo–Density Functional Theory Modeling
Author(s) -
Saito Makina,
Onodera Yohei,
Ohara Koji,
Kurokuzu Masayuki,
Yoda Yoshitaka,
Seto Makoto
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000113
Subject(s) - reverse monte carlo , fast ion conductor , ion , nanosecond , picosecond , relaxation (psychology) , scattering , materials science , diffraction , monte carlo method , electrolyte , molecular physics , chemistry , physics , optics , neutron diffraction , electrode , laser , statistics , mathematics , social psychology , psychology , organic chemistry
Superionic conducting glass Na 3 PS 4 has been studied as a candidate of electrolyte for all‐solid‐state batteries. However, the microscopic dynamics of relaxation units, Na and PS 4 ions, in Na 3 PS 4 glass is not known despite its essential importance to the ionic conduction mechanism. Momentum‐transfer dependence data of the experimental intermediate scattering function values for Na 3 PS 4 glass is measured at subpicosecond and nanosecond time scales, respectively, by a quasi‐elastic gamma‐ray scattering experiment using time‐domain interferometry. The dynamics data is analyzed based on Faber–Ziman partial static structure factors that are obtained using a model glass structure constructed from the combination of density functional theory calculation and reverse Monte Carlo modeling for diffraction spectra. The analysis successfully explains the experimental result and reveals the vibrational and angstrom‐scale translational motion of respective relaxation units, i.e., Na and PS 4 ions in the unique time scales: the translational motion of some Na ions occurs at picosecond to nanosecond time scale, whereas the movement of PS 4 ions rarely occurs in the superionic conducting Na 3 PS 4 glass.