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31.
32.
在总结前人钨中空位及其团簇的能量学和动力学行为的研究成果基础上,采用第一性原理方法系统计算了钨中空位及其团簇的结合能和扩散能垒。研究发现,交换关联泛函PW91和PBE较PBEsol、AM05和LDA更适合用于计算钨空位的能量学性质。基于第一性原理计算结果对文献中单空位形成能、双空位作用性质等争议性问题进行了讨论,并对钨经验势进行了评估。研究结果表明,钨中孤立单空位间总是相互排斥,而空位团簇(Vn>3)对单空位具有很强的吸引作用,其结合能随着所含空位个数增多呈现波动性增大的趋势。空位团簇稳定结构可通过最小化Wigner-Seitz表面积来确定,其结合能与Vn与Vn-1之间的Wigner-Seitz面积之差呈正比。 相似文献
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采用粉末冶金法将纳米单质铜(Cu0)、硅铁(FeSi)、四氧化三铁硅涂层(Fe3O4@SiO2)混合煅烧并制备出新型磁性硅铁载铜吸附剂MagFeSi-Cu0。实验研究不同烟气温度下MagFeSi-Cu0的汞吸附能力基础上,结合颗粒内扩散模型、准二阶动力学模型、Elovich模型及Bangham模型分析了MagFeSi-Cu0吸附Hg0过程的主要控制步骤。在此基础上,依据密度泛函理论(DFT)研究了不同反应温度下FeSi表面Cu0原子与Hg0原子的汞齐作用机制。研究结果表明,Bangham模型的拟合值与MagFeSi-Cu0汞吸附实验值拟合度最高,MagFeSi-Cu0表面痕量Hg0吸附由汞的外扩散和表面铜汞齐吸附共同控制;通过密度泛函计算,发现Cu0颗粒表面Cu-Hg齐吸附能为-0.534 eV,当烟气温度从80℃上升至200℃时,Hg0原子与单质Cu原子的吸附自由能从-22.47 kJ/mol下降至-13.96 kJ/mol,这些结果为深入了解Hg0在Cu(111)表面的反应机理提供了理论基础。 相似文献
35.
《Ceramics International》2022,48(21):31478-31490
Considering the great importance of nanocomposite based photo-active nanomaterials for a variety of electronics, photonics and photovoltaics application, it is always worth considering to synthesize new hetreostructure. This paper describes the sol-gel and hydrothermal synthesis of metal (holmium, barium, and cadmium) doped TiO2/CdS nanocomposites for photoanode applications. Various characterization techniques, including XRD, FTIR, UV–VIS, EDX, and SEM were used to examine the synthesized heterostructures. The band gap of pure TiO2 NPs is 3.10 eV, which was effectively decreased to 2.16 eV by doping and coupling with CdS. The nanomaterial's crystallinity, crystallite size, morphology and elemental composition were determined by XRD, SEM and EDX, respectively. As sensitizers, the organic dyes dithizone, carminic acid, and pyrocatechol violet were used. FTIR was used to analyze the effective dye grafting on the surface of nanomaterials. In the presence of hole conducting P3HT polymer as solid state electrolyte, the sensitized materials were evaluated for solid state dye-sensitized solar cells. Compared to the reference device, Cd–TiO2/CdS photosensitized using Pyrocatechol violet dye demonstrated the highest efficiency of 2.68% (0.82%). Other parameters of this device, including open circuit voltage (Voc) and short circuit current (Jsc), were determined to be 16.97 mA cm2 and 0.41V, respectively. 相似文献
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持久蠕变强度外推是预测材料在高温高压环境下工作寿命的有效方法。目前常用的外推方法有等温法和参数法。这两种方法都是通过在实验室中采用较短时间的试验,获取试验数据后,通过Excel或者MATLAB等数据处理软件进行数据的拟合处理和外推计算。这些数据归纳统计和数学建模的过程有时需要耗费试验人员的大量精力。介绍了持久蠕变强度外推的软件实现方法,该功能包含在持久蠕变试验设备配备的软件中,试验完成后,软件直接根据试验结果进行数据拟合和持久蠕变强度的外推计算,无需试验数据的统计和建模,大大提高了持久蠕变强度外推计算的效率。 相似文献
38.
Carlos A. da Silva Henrique B. Pereira Maria E. S. Taqueda Zehbour Panossian 《工业材料与腐蚀》2021,72(11):1796-1807
In the offshore oil and gas industry, mainly focusing on the use of rigid or flexible pipes of subsea infrastructure applied to risers or flowlines, one of the greatest difficulties is the interpretation of the combined effects of the various correlated phenomena (hydrodynamic effects of intermittent flow, the effects of corrosivity of the environment in addition to variations in pressure, temperature, and dynamic loading). On the basis of this scenario, defining the degree of severity of each of the correlated system variables becomes of fundamental importance for establishing reliable criteria for selecting materials for subsea application. The established flow pattern directly affects the corrosion rate (or the pipe material mass loss), but the balance of other variables including possible changes in the physical and transported fluid chemical properties may increase the damage up to an order of magnitude, which is a piece of information normally not foreseen in design criteria. Therefore, to improve the understanding of the corrosion study influenced by multiphase flow, a testing loop was designed and assembled at the Corrosion and Protection Laboratory of the Institute for Technological Research, in which API X80 steel coupons were positioned in locations with a 0° and 45° inclinations. Tests were conducted by varying the partial pressure of the gaseous phase containing blends of CO2 and H2S with N2 balance, mixed with the liquid phase containing light oil and heavy oil in water with salinity (NaCl)-simulating oil well conditions with 80% water cut. The main objective of this study is to establish models that can predict the corrosion intensity in conditions close to those obtained experimentally. To achieve results, the multiple regression and Box–Cox transformation methods were applied. These models will make possible damage prediction and optimization of matrix parameters for the multiphase-loop test. 相似文献
39.
Haiyang Chen Bin Li Xue Yang Guangqi Li Hongqiang Chen Junhong Chen Bo Ren 《Ceramics International》2021,47(16):22911-22917
Understanding the spheroidization process of micron-scaled α-Al2O3 powder in hydrothermal method is of great importance but still not completely revealed. The results demonstrated that SO42? played a significant role in the formation of spherical powder, while the bubble generated from the reaction of urea didn't work in the spheroidization process. The spheroidization process was summed up as two steps. The first was that SO42? limited the hydrolysis of Al3+ and reacted with Al3+ and OH- to form Al4(OH)10SO4, which nucleated and agglomerated into granular precipitates. The second was Ostwald ripening, which gave the spherical precursors a double-layered structure. When the spherical precursors obtained 120 °C were sintered at 1200 °C, α-Al2O3 were got and the spherical morphology still maintained with a large number of nano-sized pores. We anticipate the spherical α-Al2O3 with nano-sized pores can be applied in adsorption and filtration industries. 相似文献
40.
Jinfeng Zeng Zhiting Liu Hanbo Zou Wei Yang Haosen Fan Haijun Yu Shengzhou Chen 《金属学报(英文版)》2021,34(8):1153-1162
A appropriate size with three-dimension(3 D) channels for lithium diffusion plays an important role in constructing highperforming LiNi_(0.5)Mn_(1.5)O_4(LNMO) cathode materials, as it can not only reduce the transport path of lithium ions and electrons, but also reduce the side effects and withstand the structural strain in the process of repetitive Li~+ intercalation/deintercalation. In this work, an e fficient method for designing the hollow LNMO microsphere with 3 D channels structure by using polyethylene oxide(PEO) as soft template agent assisted solvothermal method is proposed. Experimental results indicate that PEO can make the reagents mingle evenly and nucleate slowly in the solvothermal process, thus obtaining a homogeneous distribution of carbonate precursors. In the final LNMO products, the hollow 3 D channels structure obtained by the decomposition of PEO and carbonate precursor in the calcination can provide abundant electroactive zones and electron/ion transport paths during the charge/discharge process, which benefits to improve the cycling performance and rate capability. The LNMO prepared by adding 1 g PEO possesses the most outstanding electrochemical performance, which presented an excellent discharge capacity of 143.1 mAh g~(-1) at 0.1 C and with a capacity retention of 92.2% after 100 cycles at 1 C. The superior performance attributed to the 3 D channels structure of hollow microspheres, which provide uninterrupted conductive systems and therefore achieve the stable transfer for electron/ion. 相似文献