Study of local structure and ion dynamics in GdCl3 - Gd2O3 and KCl - GdCl3 - Gd2O3 melts: In situ Raman spectroscopy and ab initio molecular dynamics

Effect of Intrinsic and Extrinsic Oxygen Vacancies on the Conductivity of Gd-Doped CeO2 Synthesized by a Sonochemical Route

“…The peaks between 900 and 1000 cm –1 may be due to the peroxides and superoxides formed because of the absorption of the oxygen into the vacancy defects on the surface of the pellets . The additional peak at 369 cm –1 appearing in the GDC-30 is the signature peak of the Gd 2 O 3 structure . In addition, a peak at 440 cm –1 also confirmed the presence of Gd 2 O 3 in the GDC-30 sample. − This indicates that a second phase has formed in the GDC-30 sample.…”

“…39 The additional peak at 369 cm −1 appearing in the GDC-30 is the signature peak of the Gd 2 O 3 structure. 53 In addition, a peak at 440 cm −1 also confirmed the presence of Gd 2 O 3 in the GDC-30 sample. 53−55 This indicates that a second phase has formed in the GDC-30 sample.…”

Electrical Conductivity of GdCl3-Gd2O3 Molten System

“…It is seen that the vibrational band at 370 cm −1 in the spectrum of the oxide-chloride melts is located near the Gd-O characteristic vibrations in gadolinium oxychloride GdOCl for the same temperatures. 13 Therefore, it can be assumed that in the oxide-chloride melt there are associates included gadolinium, oxygen and chlorine ions. It should be noted that no evidence was found in these spectra for vibrational bands related to gadolinium oxide.…”

“…In Ref. 13 the local structure and dynamics of ions in homogeneous GdCl 3 -Gd 2 O 3 oxide-chloride melts containing 6 mol % gadolinium oxide were studied using in situ Raman spectroscopy and ab initio molecular dynamics. In that work, significant changes were observed in the spectrum upon the addition of Gd 2 O 3 , namely: the decrease in the intensity of the main vibrational band near 250 cm -1 , and appearance of an additional high-frequency band at 368 cm -1 .…”

“…The low melting point of GdCl 3 and high solubility of Gd 2 O 3 in this electrolyte 9 makes it a convenient system for such a study. Preliminary Raman spectra of molten GdCl 3 and homogeneous GdCl 3 -Gd 2 O 3 melt containing 6 mol % of gadolinium oxide were obtained, 13 which demonstrate that the addition of gadolinium oxide to the molten GdCl 3 leads to the formation of oxychloride associates. However, the study of electrical properties complementary to 13 was not performed thus leaving the possible effect of the oxychloride associates on the conductivity of the GdCl 3 -Gd 2 O 3 system without alkali metal cations unclear.…”