Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 301, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2019.112396
Keywords
Gadolinium oxide; Oxide-chloride melts; Structure; Self-diffusion coefficients; Raman spectroscopy; Molecular dynamics simulations
Funding
- Russian Foundation for Basic Research [18_03_00561a]
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The local structure and dynamics of ions in homogeneous GdCl3-Gd2O3 and KCl-GdCl3-Gd2O3 oxide-chloride melts with a gadolinium oxide concentration up to 6 mol% were studied using in situ Raman spectroscopy and ab initio molecular dynamics. Quantitative and qualitative changes in the spectral characteristics of homogeneous oxide-chloride melts compared with GdCl3 and GdCl3-KCl melts were observed. These comprised additional low-intensity vibrational bands appearing at 208, 371 and 202, 368 cm(-1), respectively. No gadolinium oxide bands were detected, indicating dissociation in the chloride melt. Molecular dynamics simulations showed that oxygen in melts is adjacent to three gadolinium ions, with an inter-ionic O-Gd distance of 22 A. The [Gd3O] associate, in turn, is incorporated into the network-like structure of the original chloride melt. As a result of this association, ion transport through the melt is hampered, as substantiated by the calculated self-diffusion coefficients. (C) 2020 Elsevier B.V. All rights reserved.
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