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排序方式: 共有1668条查询结果,搜索用时 15 毫秒
1.
《International Journal of Hydrogen Energy》2022,47(71):30567-30579
Through Density Functional Theory (DFT) simulations, we have explored the possibility of yttrium (Y) doped Triazine (Covalent Triazine Frameworks i.e., CTF-1) to be a promising material for reversible hydrogen storage. We have found that Y atom strongly bonded on Triazine surface can adsorb at the most 7H2 molecules with an average binding energy of ?0.33 eV/H2. This boosts the storage capacity of the system to 7.3 wt% which is well above the minimum requirement of 6.5 wt% for efficient storage of hydrogen as stipulated by the US Department of Energy (DoE). The structural integrity over and above the desorption temperature (420 K) has been entrenched through Molecular Dynamics simulations and the investigation of metal-metal clustering has been corroborated through diffusion energy barrier computation. The mechanism of interactions between Y and Triazine as well as between H2 molecules and Y doped Triazine has been explored via analyses of the partial density of states, charge density, and Bader charge. It has been perceived that the interplay of H2 molecules with Y on Triazine is Kubas-type of interaction. The above-mentioned analysis and outcomes make us highly optimistic that Y doped Triazine could be employed as reversible hydrogen storage material which can act as an environmentally friendly alternate fuel for transport applications. 相似文献
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Sorting-based reversible data hiding (RDH) methods like pixel-value-ordering (PVO) can predict pixel values accurately and achieve an extremely low distortion on the embedded image. However, the excellent performance of these methods was not well explained in previous works, and there are unexploited common points among them. In this paper, we propose a general multi-predictor (GMP) framework to summarize PVO-based RDH methods and explain their high prediction accuracy. Moreover, by utilizing the proposed GMP framework, a more efficient sorting-based RDH method is given as an example to show the generality and applicability of our framework. Comparing with other PVO-based methods, the proposed example method can achieve significant improvement in embedding performance. It is hopeful that more efficient sorting-based RDH algorithms can be designed according to our proposed framework by designing better predictors and their combination methods. 相似文献
4.
《Ceramics International》2021,47(22):31168-31179
Cubic, tetragonal, and monoclinic (Bi2O3)x (Nd2O3)y (WO3)z (x + y + z = 1) solid solutions based on the Bi2O3 oxygen ion conductor have been prepared by solid-state reactions in the ternary system Bi2O3–Nd2O3–WO3. The field of monoclinic compounds with a Bi3·24La2W0·76O10.14-type structure has been shown to account for most of the ternary system. Compounds with a cubic fluorite structure exist at the boundary of the monoclinic phase field in two small regions at high (83–91 mol% Bi2O3, δ-phase) and low (20–55 mol% Bi2O3, δ′-phase) Bi concentrations. The cubic samples of the δ-phase retain their structure only during rapid heating and cooling, but annealing in the range of 300–700 °C results in structure degradation to lower symmetry phases. The monoclinic compounds and Bi-poor cubic compounds (δ′-phase) have good thermal stability. The cubic samples of the δ′-phase are hygroscopic. Their bulk conductivity noticeably increases with atmospheric humidity, suggesting that these materials are potential proton conductors. 相似文献
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Guishang Pei Junyi Xiang Qingyun Huang Xuewei Lv 《Journal of the American Ceramic Society》2022,105(10):6359-6369
A double pyrovanadate CaMgV2O7 sample was synthesized via a facile solid-state route under an air atmosphere. The nonequilibrium formation pathways of the CaMgV2O7 were investigated via powder X-ray diffraction. A multistep reactions path (metavanadates–pyrovanadates–double pyrovanadate CaMgV2O7) was proposed to describe the formation of the CaMgV2O7 considering the thermodynamic and kinetic factors. The cell unit parameters of the CaMgV2O7 sample indicated the crystallization according to a monoclinic system with space group P12/c1(14), and the lattice parameters of a = 6.756 Å, b = 14.495 Å, c = 11.253 Å, β = 99.12, and V = 108.806 Å3. X-ray photoelectron spectroscopy also confirmed the +5 oxidation state vanadium in CaMgV2O7. The endothermic effects at 1033 and 1143 K were related to the incongruent melting and liquidus temperatures of CaMgV2O7, respectively. The comprehensive thermodynamic properties of CaMgV2O7 were established in both low- and high-temperature regions, utilizing a physical property measurement system and multi-high-temperature calorimetry (96 lines). The heat capacity (200 J mol K−1) and entropy (198 J mol K−1) at 298.15 K were computed based on the low-temperature heat capacity values, and the enthalpy of formation at 298.15 K was also estimated. The fitted high-temperature capacity can be used to obtain the changes in the enthalpy, entropy, and Gibbs free energy. This study is part of building a reliable thermodynamic database of the CaO–MgO–V2O5 system. 相似文献
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《International Journal of Hydrogen Energy》2020,45(16):9854-9864
In hexagonal close-packed titanium, the interactions between the twin boundary (TB) and hydrogen solute atoms with several different concentrations are investigated by using first-principles calculations. The preferential occupation sites of hydrogen atoms in the TB region are searched and vary with the amount of hydrogen. Both the shift of the TB and the diffusion of hydrogen atoms, as well as the mutual effect on the movement of each other, are studied. The energy barriers of the TB shift increase with the hydrogen concentration. Additionally, the simulated tensile tests are applied for several systems with co-existing TB and hydrogen atoms, and different geometry transformation behaviors at different hydrogen concentrations are found under the increasing tensile strain. 相似文献
9.
Pavel P. Fedorov Vera Y. Proydakova Sergey V. Kuznetsov Valery V. Voronov Alexandr A. Pynenkov Konstantin N. Nishchev 《Journal of the American Ceramic Society》2020,103(5):3390-3400
The thermal analysis and X-ray powder diffraction studies of the Li2SO4–Na2SO4 system, including the high-temperature X-ray diffraction technique, have elucidated four phases of variable composition: three solid solutions based on the α-Li2SO4, α-Na2SO4, and α-LiNaSO4 high-temperature polymorphs, and a low-temperature β-LiNaSO4 phase. α-Na2SO4-Base solid solution disintegrates into two phases via a monotectoid phase transformation. It is quite probable that the monotectoid process is related to the conversion of the second-order phase transition to the first-order phase transition. 相似文献
10.
Dipta Mukherjee Arjun Dey A. Carmel Mary Esther Debajyoti Palai N. Sridhara Parthasarathi Bera Manjima Bhattacharya A. Rajendra Anand Kumar Sharma Anoop Kumar Mukhopadhyay 《Ceramics International》2018,44(8):8913-8921
Smooth, uniform and crystalline vanadium oxide thin films were deposited on quartz by spin coating technique with four different rpm i.e., 1000, 2000, 3000 and 4000 and subsequently post annealed at 350, 450 and 550?°C in vacuum. Transmission electron microscopy (TEM), Field emission scanning electron microscopy (FESEM) and X-ray diffraction (XRD) techniques were utilized for microstructural characterizations and phase analysis, respectively, for vanadium oxide powder and deposited film. Nanorods were observed to be grown after vacuum annealing. X-ray photoelectron spectroscopy (XPS) technique was utilized to study the elemental oxidation state of deposited vanadium oxide films. Thermo-optical and electrical properties such as solar transmittance (τs), reflectance (ρs), absorptance (αs), infrared (IR) emittance (εir) and sheet resistance (Rs) of different thin films were evaluated. Based on the optical characteristics the optimized condition of the film processing was identified to be spin coated at 3000?rpm. Subsequently, the nanoindentation technique was utilized to measure hardness and Young's modulus of the optimized film. The measured nanomechanical properties were found to be superior to those reported for sputtered vanadium oxide films. Finally, temperature dependent phase transition characteristics of optimized vanadium oxide films were studied by differential scanning calorimetry (DSC) technique. Reversible and repeatable phase transition was found to occur in the range of 44–48?°C which was significantly lower than the phase transition temperature (i.e., 68?°C) of bulk VO2. 相似文献