Design of lead-free antiferroelectric (1 − X)NaNbO₃−xSrSnO₃ compositions guided by first-principles calculations

Antiferroelectric materials exhibit a unique electric-field-induced phase transition, which enables their use in energy storage, electrocaloric cooling, and nonvolatile memory applications. However, in many prototype antiferroelectrics this transition is irreversible, which prevents their implementation. In this work, we demonstrate a general approach to promote the reversibility of this phase transition by targeted modification of the material's local structure. A new NaNbO3-based composition, namely (1− x)NaNbO3−xSrSnO3, was designed with a combination of first-principles calculations and experimental characterization. Our theoretical study predicts stabilization of the antiferroelectric state over the ferroelectric state with an energy difference of 1.4 meV/f.u. when 6.25 mol % of SrSnO3 is incorporated into NaNbO3. A series of samples was prepared using solid-state reactions, and the structural changes upon SrSnO3 incorporation were investigated using X-ray diffraction and 23Na solid-state nuclear magnetic resonance spectroscopy. The results revealed an increase in the unit cell volume and a more disordered, yet less distorted local Na environment, which were related to the stabilization of the antiferroelectric order. The SrSnO3-modified compositions exhibited well-defined double polarization loops and an eight times higher energy storage density as compared to unmodified NaNbO3. Our results indicate that this first-principles calculations based approach is of great potential for the design of new antiferroelectric compositions.Accepted Author ManuscriptRST/Storage of Electrochemical Energ

Site Occupancies, VUV-UV-vis Photoluminescence, and X-ray Radioluminescence of Eu²⁺-Doped RbBaPO₄

RbBaPO4:Eu2+ phosphors have been prepared by a high-temperature solid-state reaction method, and the structure was determined by Rietveld refinement based on powder X-ray diffraction (P-XRD) data. Their VUV-UV-vis photoluminescence properties are systematically investigated with three objectives: (1) based on low-temperature spectra, we clarify the site occupancies of Eu2+, and demonstrate that the doublet emission bands at ∼406 and ∼431 nm originate from Eu2+ in Ba2+ [Eu2+(I)] and Rb+ [Eu2+(II)] sites, respectively; (2) an electron-vibrational interaction (EVI) analysis is conducted to estimate the Huang-Rhys factors, the zero-phonon lines (ZPLs) and the Stokes shifts of Eu2+ in Rb+ and Ba2+ sites; (3) the studies on luminescence decay of Eu2+(I) reveal that dipole-dipole interaction is mainly responsible for the energy transfer from Eu2+(I) to Eu2+(II), and the energy migration between Eu2+(I) is weak. Finally, the X-ray excited luminescence (XEL) spectrum indicates that the light yield of the sample RbBa0.995Eu0.005PO4 is ∼17700 ph/MeV, showing its potential application in X-ray detecting. Accepted Author ManuscriptRST/Luminescence Material

Improving water-use efficiency by decreasing stomatal conductance and transpiration rate to maintain higher ear photosynthetic rate in drought-resistant wheat

In wheat, the ear is one of the main photosynthetic contributors to grain filling under drought stress conditions. In order to determine the relationship between stomatal characteristics and plant drought resistance, photosynthetic and stomatal characteristics and water use efficiency (WUE) were studied in two wheat cultivars: the drought-resistant cultivar 'Changhan 58' and the drought-sensitive cultivar 'Xinong 9871'. Plants of both cultivars were grown in pot conditions under well-watered (WW) and water-stressed (WS) conditions. In both water regimes, 'Changhan 58' showed a significantly higher ear photosynthetic rate with a lower rate of variation and a significantly higher percentage variation of transpiration compared to control plants at the heading stage under WS conditions than did 'Xinong 9871' plants. Moreover, 'Changhan 58' showed lower stomatal density (SD) and higher stomatal area per unit organ area (A) under both water conditions. Water stress decreased SD, A, and stomatal width (SW), and increased stomatal length in flag leaves (upper and lower surfaces) and ear organs (awn, glume, lemma, and palea), with the changes more pronounced in ear organs than in flag leaves. Instantaneous WUE increased slightly, while integral WUE improved significantly in both cultivars. Integral WUE was higher in 'Changhan 58', and increased by a greater amount, than in 'Xinong 9871'. These results suggest that drought resistance in 'Changhan 58' is regulated by stomatal characteristics through a decrease in transpiration rate in order to improve integral WUE and photosynthetic performance, and through sustaining a higher ear photosynthetic rate, therefore enhancing overall drought-resistance. (C) 2016 Crop Science Society of China and Institute of Crop Science, CAAS. Production and hosting by Elsevier B.V