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A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI3. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling. 相似文献
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Bo Wang Edison Huixiang Ang Yang Yang Yufei Zhang Hongbo Geng Minghui Ye Cheng Chao Li 《Advanced functional materials》2020,30(28)
Orthorhombic molybdenum trioxide (MoO3) is one of the most promising anode materials for sodium‐ion batteries because of its rich chemistry associated with multiple valence states and intriguing layered structure. However, MoO3 still suffers from the low rate capability and poor cycle induced by pulverization during de/sodiation. An ingenious two‐step synthesis strategy to fine tune the layer structure of MoO3 targeting stable and fast sodium ionic diffusion channels is reported here. By integrating partially reduction and organic molecule intercalation methodologies, the interlayer spacing of MoO3 is remarkably enlarged to 10.40 Å and the layer structural integration are reinforced by dimercapto groups of bismuththiol molecules. Comprehensive characterizations and density functional theory calculations prove that the intercalated bismuththiol (DMcT) molecules substantially enhanced electronic conductivity and effectively shield the electrostatic interaction between Na+ and the MoO3 host by conjugated double bond, resulting in improved Na+ insertion/extraction kinetics. Benefiting from these features, the newly devised layered MoO3 electrode achieves excellent long‐term cycling stability and outstanding rate performance. These achievements are of vital significance for the preparation of sodium‐ion battery anode materials with high‐rate capability and long cycling life using intercalation chemistry. 相似文献
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使用气-质联用仪测定餐饮废油生物柴油(WCME)和-10号柴油(-10PD)的组成,使用冷滤点试验器和运动黏度试验器测定WCME的低温流动性,同时使用调合、添加低温流动性改进剂的方法改进WCME的低温流动性。实验结果表明,WCME主要由饱和脂肪酸甲酯和不饱和脂肪酸甲酯组成,质量分数分别为27.63%和71.81%;WCME冷滤点为0℃,运动黏度(40℃)为4.41mm2/s;WCME与-10PD调合后,冷滤点降低,其中B20的冷滤点最低,为-13℃,运动黏度随着WCME的体积分数的减少,逐渐接近-10PD的运动黏度。通过添加低温流动性改进剂,WCME,B10,B20的冷滤点分别从0,-8,-13℃降至-4,-26,-25℃。 相似文献
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Yafei Liu Zhilong Fu Xingyu Chen Yaxin Wei Bo Zhang Aimin Chang 《Journal of the American Ceramic Society》2021,104(5):2134-2142
Rare-earth ions doped Ca0.9R0.1CeNbMoO8 (R = Y, Sm, Nd, La) ceramics have been successfully prepared by solid-state method, and their modifications to the microstructure and electrical properties are also investigated. The rare-earth ions doped ceramics exhibit the scheelite structure. With the increase in the radius of rare-earth ions, the lattice distortion and bond interaction will be enhanced, and the consistency of grain size will be reduced. The ceramics exhibit negative temperature coefficient (NTC) thermistor characteristics in the temperature range of 473 K-1273 K, and the activation energy decreases with the increase of the radius of rare-earth ions. Rare-earth ions doping can increase the content of Ce3+ ions and promote the conductivity of ceramics. Except for Sm3+-doped ceramics, the high-temperature aging rate of other ceramics is less than 2%. The existence of some metastable Sm2+ ions in Sm3+-doped ceramics not only increases the activation energy, but also reduces the high-temperature stability of the ceramics. 相似文献