Probing Cation Antisite Disorder in Gd2Ti2O7 Pyrochlore by Site-specific NEXAFS and XPS
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منابع مشابه
Theoretical investigation of structural, energetic and electronic properties of titanate pyrochlores
Ab initio total energy calculations using the plane-wave pseudopotential method based on density functional theory were carried out to investigate the structural, energetic and electronic properties of A2Ti2O7 (A = La, Gd and Yb) pyrochlores. It turned out that the formation energies of antisite defects are not linearly dependent on the ratio of the cation radii, and, for the three compositions...
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We used classical and accelerated molecular dynamics simulations to characterize vacancymediated diffusion of cations in Gd2Ti2O7 pyrochlore as a function of the disorder on the microsecond timescale. We find that cation vacancy diffusion is slow in materials with low levels of disorder. However, higher levels of disorder allow for fast cation diffusion, which is then also accompanied by fast a...
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The structure and ion-conducting properties of the defect-fluorite ring structure formed around amorphous ion-tracks by swift heavy ion irradiation of Gd2Ti2O7 pyrochlore are investigated. High angle annular dark field imaging complemented with ion-track molecular dynamics simulations show that the atoms in the ring structure are disordered, and have relatively larger cation-cation interspacing...
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The radiation-induced evolution of the microstructure of Gd2Ti2O7, an important pyrochlore phase in radioactive waste disposal ceramics and a potential solid electrolyte and oxygen gas sensor, has been characterized using transmission electron microscopy and x-ray photoelectron spectroscopy. Following the irradiation of a Gd2Ti2O7 single crystal with 1.5 MeV Xe 1 ions at a fluence of 1.7 310 Xe...
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Longitudinal-field muon spin relaxation experiments have been carried out in the paramagnetic state of singlecrystal Gd2Ti2O7 just above the phase transition at Tm = 1.0 K. At high applied fields the exponential relaxation time T1 is proportional to field, whereas T1 saturates below a crossover field Bc that is ∼2.5 T at 1.5 K and decreases as Tm is approached. At low fields the relaxation rate...
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تاریخ انتشار 2017