The effects of three typical refractory elements (rhenium, chromium and zirconium) substituting the molybdenum atom in Co7Mo6 μ phase were investigated using first‐principles calculations based on the density functional theory (DFT). Energy (including binding energy and defect energy) and electronic structures (including density of states and charge density) of Co7Mo5X (X=rhenium, chromium and zirconium) were calculated. The optimized lattice structure of Co7Mo6 agrees well with the experimental data. The calculated results show the bonding between doped rhenium atom and its nearest neighbor molybdenum and cobalt atoms gets visibly stronger, contributing to the good stability of the unit cell. Neverthless, the bonding between chromium and its nearest neighbor molybdenum and cobalt is weaker, and the zirconium‐molybdenum and zirconium‐cobalt bonds are much weaker. The results reveal rhenium tends to participate in the formation of μ phase, but zirconium and chromium atoms are not prone to concentrate in μ phase. 相似文献
The least-significant-bit (LSB) technique is one of the commonly used steganographic algorithms in the spatial domain. In most existing schemes, they didn’t carefully analyze the relationship between the image content itself. Hence, the smooth areas in the cover image will inevitably be contaminated after hiding even at a low embedding rate, thereby leading to poor visual quality and low security. In recent years, diverse steganography methods using edge detection have been proposed. However, their schemes employ certain pixels in the cover image for the sake of storing edge information, resulting in significant embedding distortion and low payload. In this study, a novel steganography approach based on the combination of LSB substitution mechanism and edge detection is proposed. To avoid the excavation of human visual system (HVS) when more secret bits are embedded into pixels, we classify the cover pixels into edge areas and non-edge areas. Then, pixels that belong to the edge area are used to carry more secret bits. In addition, to further increase the payload as well as preserve good image quality, we adopt a skillful way that the edge information is determined by most significant bits (MSBs) of the cover image so that it does not need to be stored. In the extraction phase, the same edge information is obtained. Therefore, the secret data can be correctly extracted without confusion. The experimental results demonstrate that our scheme achieves a much higher payload and better visual quality than those of state-of-the-art schemes.相似文献
Unipolar n‐type semiconducting polymers based on the benzobisthiadiazole (BBT) unit and its heteroatom‐substituted derivatives are for the first time synthesized by the D‐A1‐D‐A2 polymer‐backbone design strategy. Selenium (Se) substitution is a very effective molecular design, but it has been seldom studied in n‐type polymers. In this study, within the similar conjugated framework, the Se substitution effects on the optical, electrochemical, solid‐state polymer packing, electron mobility, and air‐stability of the target unipolar n‐type polymers are unraveled. Replacing the sulfur (S) atom in the thiadiazole heterocycles with the Se atom leads to narrower bandgaps and deeper lowest unoccupied molecular orbital (LUMO) levels of the n‐type polymers. Furthermore, the Se‐substituted polymer (pSeN‐NDI) shows shorter lamellar packing distances and stronger edge‐on π–π stacking interactions than its S‐counterpart (pSN‐NDI), as observed by the two‐dimensional grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) patterns. With the deeper LUMO level and thin‐film microstructures suitable for transistors, pSeN‐NDI exhibits four‐fold higher electron mobilities (μe) than pSN‐NDI. However, the other Se‐containing polymer, pSeS‐NDI, forms rather amorphous film structures, which is caused by its limited thermal stability and decomposition during the thermal annealing processes, thus giving rise to a lower μe than its S‐counterpart (pBBT‐NDI). Most importantly, pBBT‐NDI demonstrates an electron mobility of 0.039 cm2 V?1 s?1, which is noticeable among the unipolar n‐type polymers based on the BBT and its analogs. 相似文献
Defects, in particular vacancies, play a crucial role in substituted perovskite systems, influencing the structural features that underpin ferroelectricity. B-site vacancies introduce cation disorder in the perovskite lattice and are in fact one of the main driving forces for relaxor behaviour in barium titanate (BaTiO3, BT) based ferroelectrics. In this work, material systems are carefully selected to qualitatively study the change in B-site vacancy concentration for heterovalent substituted BT-based ferroelectric polycrystals. Raman spectroscopy was used to investigate those systems, and B-site vacancy specific Raman modes were identified unambiguously by comparison with charge-compensated BT, where B-site vacancies are absent. This study validates the hypothesis that vacancies induce Raman scattering because of symmetry breaking in the BT lattice, establishing this method as a vital tool to study substitutional defects in ceramic materials. 相似文献
In this study, chemical precipitation methods were used to obtain ceramic materials doped with magnesium ions in order to improve the regeneration properties of materials used for tissue engineering. Two different ratios of magnesium oxide were used to dope the ceramic powder, more precisely 5% and 10%. The synthesized materials were characterized to determine the calcination temperature of the precursor powder by means of thermal analysis; to determine the mineralogical composition, X-ray diffraction was employed and the scanning electron microscopy was used to determine the microstructure. To make use of these ceramics as biomaterials, viability and proliferation cell tests have been performed. Since synthetic materials have several limitations with regard to medical applications, the materials based on HAp substituted with Mg ions are a promising solution for the regeneration of bone defects because they have a similar bone structure. The presence of Mg in the material proves to be beneficial because this element plays an important role in bone cell regeneration, and more specifically, in stimulating osteoblast proliferation. The materials synthesized in this work present a suitable morphology for uses in bone regeneration because they offer to cells a friendly environment for growth and anchoring. 相似文献
β-tricalcium phosphate (β-TCP), a well-accepted synthetic bone grafting biomaterial, is confronted with limitations of poor phase stability and lacking the capacity to mediate the biological functions. In the current study, gallium (Ga) was substituted for calcium in the β-TCP, and the influences of Ga substitution on the phase stability, compressive strength and cellular response of β-TCP bioceramics were investigated. The results indicated that substitution of at least 2.5 mol% Ga for calcium prevented the β-TCP from transforming into α-TCP at 1250 °C. The β-TCP bioceramics substituted with 2.5 mol% Ga attained the highest compressive strength. The β-TCP bioceramics substituted with 2.5 and 5 mol% Ga showed good cytocompatibility, and suppressed in vitro osteoclastic activity as well as osteoblastic differentiation. Considering the favorable mechanical strength and the inhibitory effect on the osteoclastic activity, the β-TCP bioceramics substituted with 2.5 mol% Ga are promising for treating the bone defect in the pathological state of excessively rapid bone resorption. 相似文献
Due to the exceptional theoretical energy density and low cost of elemental sulfur, lithium–sulfur (Li–S) batteries are spotlighted as promising post-lithium-ion batteries. Despite these advantages, the performance of Li–S batteries would need to be improved further for their wide dissemination in practical applications. Here, cobalt(II)-centered fluorinated phthalocyanine, namely, F-Co(II)Pc, is reported as a multi-functional component for sulfur cathodes with the following benefits: 1) enhanced conversion kinetics as a result of the catalytic effect of the cobalt(II) center, 2) efficient sulfur linkage via the fluorine functionality, which undergoes a nucleophilic aromatic substitution (SNAr) reaction, 3) suppression of the shuttling issue by the nitrogen atoms because of their strong affinity with polysulfides, and 4) the necessary aromaticity to engage in π–π interaction with reduced graphene oxide for electrical conductivity. The resulting electrode has promising electrochemical properties, such as sustainable cycling for 700 cycles and robust operation with a sulfur loading of 12 mgsulfur cm−2, unveiling the promising nature of phthalocyanine and its related molecular families for advanced Li–S batteries. 相似文献
Bismuth chalcogenides are promising materials for thermoelectric (TE) application due to their high power factor (product of the square of the Seebeck coefficient and electrical conductivity). However, their high thermal conductivity is an issue of concern. Single doping has proven to be useful in improving TE performance in recent years. Here, it is shown that dual isovalent doping shows the synergistic effect of thermal conductivity reduction and electron density control. The insertion of large atoms in the layered Bi2Te3 structure distorts the crystal lattice and contributes significantly to phonon scattering. The ultralow thermal conductivity (KT = 0.35 W m−1 K−1 at 473 K) compensates for the low power factor and thus enhances TE performance. The density functional theory electronic structure calculation results reveal deep defects states in the valence band, which influences the electronic transport properties of the system. Therefore, the dual dopants (indium and antimony) show a coupled effect of improvement in the density of state near the Fermi level and reduction in the conduction band minimum, thus enhancing electron density. Numerically, it is demonstrated that the dual doping favors acoustic phonon scattering and thus drastically reduces the thermal conductivity. 相似文献
Lightweight ciphers are increasingly employed in cryptography because of the high demand for secure data transmission in wireless sensor network, embedded devices, and Internet of Things. The PRESENT algorithm as an ultra-lightweight block cipher provides better solution for secure hardware cryptography with low power consumption and minimum resource. This study generates the key using key rotation and substitution method, which contains key rotation, key switching, and binary-coded decimal-based key generation used in image encryption. The key rotation and substitution-based PRESENT architecture is proposed to increase security level for data stream and randomness in cipher through providing high resistance to attacks. Lookup table is used to design the key scheduling module, thus reducing the area of architecture. Field-programmable gate array (FPGA) performances are evaluated for the proposed and conventional methods. In Virtex 6 device, the proposed key rotation and substitution PRESENT architecture occupied 72 lookup tables, 65 flip flops, and 35 slices which are comparably less to the existing architecture. 相似文献
We recently developed a novel Ir‐catalyzed dynamic kinetic isomerization reaction for Achmatowicz rearrangement products. In this update, we show that products derived from the Achmatowicz rearrangement can also undergo Ir‐catalyzed dynamic kinetic allylic etherification in the presence of an appropriate ligand and additive to afford useful intermediates for the synthesis of carbohydrates. The addition of the triphenyl phosphite ligand shuts down the isomerization pathway and promotes the allylic etherification pathway. The addition of diphenyl phosphate improved the diastereoselectivity for the addition reaction. Interestingly, opposite diastereoselectivity was observed for sterically demanding alcohol nucleophiles compared to less sterically demanding alcohol nucleophiles. The method was also applied to the synthesis of several 2,3‐dideoxypyranosides.
