In this work, the composition-dependent point defect types and formation energies of RE2Hf2O7 (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO2 excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE2O3 excess. The energy barriers for the migration along the VO48f - VO48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity. 相似文献
Food Science and Biotechnology - Various hilling materials (rice hulls, pine sawdust, and perlite) were compared to produce sprout vegetables using beach silvertop (Glehnia littoralis Fr. Schm. ex... 相似文献
International Journal of Information Security - Machine learning techniques have been widely used and shown remarkable performance in various fields. Along with the widespread utilization of... 相似文献
Silicon - Quadruple gate FinFET is a promising candidate among other multi-gate MOS devices due to it’s better scalability and higher short channel effect suppression capability in advanced... 相似文献
Thyromimetics, whose physicochemical characteristics are analog to thyroid hormones (THs) and their derivatives, are promising candidates as novel therapeutics for neurodegenerative and metabolic pathologies. In particular, sobetirome (GC-1), one of the initial halogen-free thyromimetics, and newly synthesized IS25 and TG68, with optimized ADME-Tox profile, have recently attracted attention owing to their superior therapeutic benefits, selectivity, and enhanced permeability. Here, we further explored the functional capabilities of these thyromimetics to inhibit transthyretin (TTR) amyloidosis. TTR is a homotetrameric transporter protein for THs, yet it is also responsible for severe amyloid fibril formation, which is facilitated by tetramer dissociation into non-native monomers. By combining nuclear magnetic resonance (NMR) spectroscopy, computational simulation, and biochemical assays, we found that GC-1 and newly designed diphenyl-methane-based thyromimetics, namely IS25 and TG68, are TTR stabilizers and efficient suppressors of TTR aggregation. Based on these observations, we propose the novel potential of thyromimetics as a multi-functional therapeutic molecule for TTR-related pathologies, including neurodegenerative diseases. 相似文献
LiFe2/3Mn1/3PO4/C composite was prepared by the rheological phase reaction using LiH2PO4, Li2CO3, FePO4, Mn(Ac)2·4H2O and ascorbic acid as starting materials. The crystal structure and morphology of as-synthesized sample were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The analysis of XRD results showed that the obtained sample was single-phase with orthorhombic olivine-type structure (Pnma space group). SEM micrographs revealed that the sample was aggregates, with an irregular morphology. The initial discharge capacity was 166.9, 149.1, 139.6, 112.8, 82.93 mAh g??1 at the rate of 0.1, 0.5, 1, 2, and 10 C, respectively. And when the rate was 0.1, 0.5, 1, 2, and 10 C, the capacity retention was 92.2%, 90%, 92.9%, 97.6%, 91.5% after 50, 100, 200, 200, 500 cycles, respectively.
Neural Processing Letters - Raman spectroscopy is often used for the composition determination and rapid classification of materials because it can reflect the molecular information of materials.... 相似文献
Ce:Y3Al5O12 transparent ceramics (TCs) with appropriate emission light proportion and high thermal stability are significant to construct white light emitting diode devices with excellent chromaticity parameters. In this work, strategies of controlling crystal-field splitting around Ce3+ ion and doping orange-red emitting ion, were adopted to fabricate Ce:(Y,Tb)3(Al,Mn)5O12 TCs via vacuum sintering technique. Notably, 85.4 % of the room-temperature luminescence intensity of the TC was retained at 150 °C, and the color rendering index was as high as 79.8. Furthermore, a 12 nm red shift and a 16.2 % increase of full width at half maximum were achieved owing to the synergistic effects of Tb3+ and Mn2+ ions. By combining TCs with a 460 nm blue chip, a warm white light with a low correlated color temperature of 4155 K was acquired. Meanwhile, the action mechanism of Tb3+ ion and the energy transfer between Ce3+ and Mn2+ ions were verified in prepared TCs. 相似文献