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排序方式: 共有1265条查询结果,搜索用时 15 毫秒
1.
《Ceramics International》2021,47(19):27535-27544
In this paper, we present an efficient and effective method to predict the pressure dependence and temperature dependence of second-order elastic constants (SOECs) by introducing third-order elastic constants (TOECs) in the monocarbide ultrahigh temperature ceramics. The method is validated by comparing with experiments and previous calculations in four TMCs (TM = Nb, Ti, V, Zr). Using this method, we investigate the derivatives of SOECs against pressure and temperature as well as the anisotropic properties of polycrystalline modulus. In addition, we fit the SOECs with pressure and temperature under the framework of CALPHAD for practice usage. 相似文献
2.
《International Journal of Hydrogen Energy》2022,47(23):11948-11954
In this work, adsorption of H2 molecules on heteroborospherene C2v C4B32 decorated by alkali atoms (Li) is studied by density functional theory calculations. The interaction between Li atoms and C4B32 is found to be strong, so that it prevents agglomeration of the former. An introduced hydrogen molecule tilts toward the Li atoms and is stably adsorbed on C4B32. It is obtained that Li4C4B32 can store up to 12H2 molecules with hydrogen uptake capacity of 5.425 wt% and average adsorption energy of ?0.240 eV per H2. Dynamics simulation results show that 6H2 molecules can be successfully released at 300 K. Obtained results demonstrate that Li decorated C4B32 is a promising material for reversible hydrogen storage. 相似文献
3.
《International Journal of Hydrogen Energy》2022,47(69):29781-29793
Electrocatalytic reduction of N2 to NH3 under ambient conditions, inspired by biological nitrogen fixation, is a new approach to address the current energy shortage crisis. As a result, developing efficient and low-cost catalysts is critical. The catalytic activity, catalytic mechanism, and selectivity of α-arsenene (α-Ars) catalysts anchored with various transition metal atoms and doped with different numbers of N atom were investigated for N2 reduction reaction (NRR) in this paper. Results reveal that compared with WN3-α-Ars which is coordinated with three N atoms, asym-WN2As-α-Ars that coordinated with two N atoms not only exhibits high catalytic activity (UL = ?0.36 V), but can also successfully suppress the hydrogen evolution reaction (HER). It is manifested that reducing the number of coordination atoms can promote the selectivity of the transition metal (TM) loaded N-doped arsenene catalysts. Furthermore, activity origin analyses show both the charge on 1N–NH and φ form volcano-type relationship with the limiting potential. The active center of the catalyst, which acts as the charge transporter and has the moderate ability to retrieve charges, is the most efficient in NRR. Overall, this research creates high performance NRR catalysts by varying the number of coordinating N atoms, which provides a novel idea for the development of new NRR catalysts. 相似文献
4.
Peiying Wang Juanli Zhao Yun Fan Wei Zhang Yuanyuan Cui Liangmiao Zhang Bin Liu Hongqiang Nian Yiran Li 《Ceramics International》2021,47(11):15023-15029
In this work, the composition-dependent point defect types and formation energies of RE2Hf2O7 (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO2 excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE2O3 excess. The energy barriers for the migration along the VO48f - VO48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity. 相似文献
5.
《International Journal of Hydrogen Energy》2020,45(7):4606-4624
In a bid to complement the lost reserves from fossils, recent advances in research are tailored towards producing hydrogen as an alternative source of fuel which is aimed at fostering a globally sustainable and reliable energy-economy. In this work, hydrogen was produced from formic acid (FA) using a new technology that involves the use of copper nanoparticles (CuNPs) supported on triethanolamine. The CuNP-catalysts of variant concentrations (i.e. 0.6–1.2 M) were synthesized using the conventional chemical deposition method. Also, a novel approach that bothers on the application of the Differential Method of Analysis (DMA) was used in determining the kinetic parameters for the FA-dehydrogenation. Based on the results, the volume of H2 produced varied with time, pH, concentration and catalyst-size. At 6 h, the 1 M CuNPs gave the highest volume (815 mL) of hydrogen with corresponding pH, particle size and approximate conversion of 3.19, 1.5 nm and 100% respectively, whereas, over extended periods i.e. over 6 h, the approximate volume-conversions of FA increased insignificantly for all catalysts. According to the investigation, the optimum CuNP-catalyst concentration required to produce 815 mL H2 in 6 h is 1 M. The decomposition was a first-order-type with a rate constant (k-value) of 1.0041 s−1. 相似文献
6.
《International Journal of Hydrogen Energy》2020,45(33):16591-16605
In the present study nickel nanoparticles were synthesized by thermal plasma route. In this method we obtained highly crystalline almost spherical nanoparticles with maximum number of particles having size around 30–50 nm. These nanoparticles were thoroughly characterized and employed as a catalyst for hydrogen production using hydrolysis of sodium borohydride (NaBH4). The effect of initial concentration of NaBH4, pH and temperature of solution on the rate of hydrogen production was investigated. Nickel nanoparticles exhibits first order reaction with respect to NaBH4 concentration at elevated temperatures. After hydrolysis, the nickel nanoparticles showed presences of B–O and B–OH species on the nickel surface. The catalyst was found to be stable during 5 sequential cycles of test. 相似文献
7.
近年来,在柴达木盆地三湖坳陷开展了横波地震勘探,但是由于该区低幅度构造发育,横波静校正引起的"低幅"异常与上述低幅度构造相互混杂,难以区分。为此,针对该区横波表层调查难以控制表层横波速度模型的变化、横波近偏移距初至污染严重、横波折射层发育导致高速界面难以确定等问题,首先采用曲线拟合技术预测污染区横波初至时间确保初至完整性,然后采用面波模型与多层折射分层联合约束反演横波表层速度,最后通过基于速度谱分析的层位匹配建模技术确定合理的横波速度界面,形成了横波表层"低幅"异常消除技术,并进行了现场应用及效果评价。研究结果表明:①曲线拟合技术可以弥补近道污染区横波初至空白,保证层析反演模型的完整性;②基于瑞雷波的频散特性反演建模可以为确定该区浅层横波速度提供可靠的资料,提高浅层模型精度;③面波模型与多层折射分层联合约束反演能够更准确的反演该区表层横波速度场,较好地建立横波速度模型,消除横波剖面上"低幅"异常现象。结论认为,所形成的横波地震勘探低幅异常消除技术消除了横波静校正引起的"低幅"异常现象,提高了横波地震资料的成像品质。 相似文献
8.
Jie Zhang Xiangcheng Li Wei Gong Pingan Chen Boquan Zhu 《Journal of the European Ceramic Society》2019,39(8):2739-2747
Columnar β-Sialon bonding phases were in situ synthesised in Al2O3-C refractory composites and their growth mechanism was simulated based on first-principles calculations. The experimental results indicated that the addition of Fe2O3 as a catalyst accelerated the transformation of Si3N4 to β-Sialon, resulting in a well-developed columnar structure. The (100) facet was the primary surface for crystal growth during the transformation process of Si3N4 into β-Sialon. According to first-principles calculations, the surface energy of the (100) facet decreased greatly due to the substitution of (Si, N) pairs with (Al, O). The catalyst could promote the adsorption of gaseous phases on the (100) facet of Si3N4 and decreased the gas adsorption energy of both SiO and Al2O. Owing to the presence of in situ synthesised columnar β-Sialon bonding phases, the residual crushing strength of Al2O3-C refractory composites after 5 thermal shock cycles increased by 25.1%. 相似文献
9.
10.
Jalene T. Anderson-Baron 《Housing Studies》2019,34(8):1286-1306
AbstractHousing First (HF) is an increasingly widespread and influential response to chronic homelessness. Programs using an HF approach typically rely on market apartments to house homeless clients as rapidly as possible. This reliance means HF programs are dependent on the availability and affordability of market housing. Little attention has been given to how shortages of affordable rental housing influence the practice of HF. To address this gap, we undertook qualitative research in Alberta, Canada. Interviews with service providers revealed that high rents and low vacancy rates had profound impacts on program operations, and complicated efforts to follow HF principles. Clients often experienced delays in being housed and felt pressure to accept the first apartment they were offered. In response, HF programs devoted resources to improve relationships with landlords. Ultimately, however, reliance on market housing undermined programs’ ability to fulfil the potential of HF in the Alberta context. 相似文献