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1.
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
2.
《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
3.
Hitoshi Muta 《Journal of Nuclear Science and Technology》2019,56(5):367-368
Recent activities in the field of Nuclear Operational Management and Nuclear Safety Engineering, the studies related to risk analysis methodology, design, and operational management, physical phenomena, and emergency preparedness and nuclear security, have been progressed. Especially, ‘risk analysis methodology’ and ‘design and operational management’ are the main categories of the field, in which more than half of published articles on Journal of Nuclear Science and Technology are related to these categories. 相似文献
4.
V.I. Popkov O.V. Almjasheva V.N. Nevedomskiy V.V. Panchuk V.G. Semenov V.V. Gusarov 《Ceramics International》2018,44(17):20906-20912
Formation and structural transformations of yttrium orthoferrite crystals have been studied using X-ray diffractometry, Mössbauer spectroscopy and transmission electron microscopy combined with electron microdiffraction. Said processes have been studied under heat treatment of glycine-nitrate combustion products. There have been identified formations of three structural yttrium orthoferrite modifications – amorphized hexagonal <h1>-YFeO3 (P63cm) and nanocrystalline hexagonal h2-YFeO3 (P63/mmc), as well as nanocrystalline orthorhombic o-YFeO3 (Pbnm), which are selectively formed depending on available three-dimensional confinements. Based on the analysis of changes in the fluid and size composition formulation, it has been proposed mechanism for formation and transformation of YFeO3 nanocrystals, including growth stage of h2-YFeO3 crystals due to amorphized phase of <h1>-YFeO3 up to critical size of about 15?nm and their subsequent transformation into orthorhombic form o-YFeO3. 相似文献
5.
Starting from a microscopic Hamiltonian defined on a semi-infinite cubic lattice, and employing a mean-field approximation, the surface parameters relevant for wetting in confined ternary mixtures are derived. These are found in terms of the microscopic coupling constants, and yield a physical interpretation of their origins. In comparison with the standard expression for the surface free-energy density, several new terms arising from the derivation are identified. The influence of the surface parameters on a predicted unbinding transition in a mixture of oil, water, and amphiphile demonstrate that existing results are robust to the addition of the extra surface terms. 相似文献
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7.
Analysis on steady-state and transient heat transfer on a flat plate at the middle of a parallel duct immersed in He II was performed for bath temperatures from 1.8 to 2.1 K at 101.3 kPa. Two-dimensional computer code named SUPER-2D developed by the authors based on the two-fluid model and the theory of mutual friction was used. Steady-state critical heat flux (CHF) and the time lag from the application of a step heat input to λ transition, that is called a lifetime, were obtained numerically for various step heat fluxes and for the channel gaps from 2 to 20 mm. Effect of the gap restriction on the CHF and the lifetime were clarified. The solutions were compared with the experimental data for the ducts with the same structures and the corresponding conditions. They agreed well with the experimental data. The heat transport mechanism in the parallel duct was clarified. 相似文献
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10.
Growth rates of spherulites were measured in poly(p-phenylene sulphide) crystallized from the melt and the quenched glass over the temperature range 100°C–280°C, possibly the most extensive overall range yet reported for any polymer and, as such, most propitious for study of régime III crystallization. For a medium M.wt. polymer, a régime II → III transition was obtained at 208°C using values of transport parameters common to many polymers (, T∞ ? Tg = 30°C) together with experimentally determined values of T0m(315°C) and Tg(92°C). Under these conditions, the régime III/II slope ratio was found to be 2.07 (i.e. only 3.5% higher than predicted by régime theory), and reasonable estimates of surface free energies and of the work of chain folding were obtained. Other choices of the transport terms, including WLF and zero values, did not allow successful kinetic analyses. Although a régime I → II transition is predicted to occur at the high-temperature end of our growth-rate data, we found no experimental evidence for it. For a low M.wt. polymer, our analysis showed that régime III kinetics is obeyed at low temperatures, while at higher ones there is a continuous departure from that behaviour without, however, full attainment of régime II kinetics. 相似文献