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131.
132.
应用Yethiraj的加权密度近似泛函理论研究平板狭缝中方阱链流体的密度分布,系统的Helm holtz自由能泛函分为理想气体的贡献利剩余贡献两部分,其中剩余贡献部分分别采用刘洪 来等人建立的基于空穴相关函数的方阱链流体状态方程和Gil-Villegas等人提出的统计缔合 流体理论状态方程(SAFT-VR)结合简单加权密度近似计算.考察了不同链长、温度、系统密度 和壁面吸引强度下平板狭缝中方阱链流体的密度分布,并与Monte Carlo(MC)模拟结果进行 了比较.结果表明采用不同的状态方程对密度分布的计算有明显的影响,对于受限于硬壁狭 缝中的方阱链流体,温度和密度比较高时,两种状态方程计算的结果均与MC模拟符合得比较 好,在低温和低密度下效果变差,SAFT-VR方程的计算结果更接近于MC模拟结果.对于受限于 方阱壁狭缝中的方阱链流体,由于系统密度分布的非均匀性加强,采用两种状态方程计算的 结果均与MC模拟结果有一定偏差,寻找更合适的权重函数是进一步改进的关键.
关键词:
密度泛函理论
非均匀流体
密度分布
固液界面
方阱链 相似文献
133.
Mössbauer spectroscopy with 57Fe (119Sn) probe layers is a useful method to study the local magnetic structures at buried interfaces. However interface alloying, which always exists in the real samples, have to be taken into account for accurate interpretation of experimental data. We developed an algorithm, which describes the interface intermixing in the multilayers. Substituting deposited atoms by atoms of substrate and floating of deposited atoms in the upper layers during epitaxial growth leads to the formation of asymmetric chemical and magnetic interfaces. This asymmetry in the M1/M2 superlattices can explain the difference between magnetic responses from M1 on M2 and M2 on M1 interfaces which were observed in experiments. Applying this intermixing model to the systems with probe layers located at different distances from the interfaces gives the natural explanation of hyperfine fields distributions on probe atoms and helps us clarify some discrepancies reported in the literature. 相似文献
134.
Effect of the stoichiometry on the electronic structure of the Ni(111)/α-Al2O3(0001) interface: a first-principles investigation 下载免费PDF全文
In this paper first-principles calculations of Ni(111)/α-Al2O3(0001) interfaces have been performed, and are compared with the preceding results of the Cu (111)/α-Al2O3(0001) interface [2004 Phil. Mag. Left. 84 425]. The AI- terminated and O-terminated interfaces have quite different adhesion mechanisms, which are similar to the Cu(111)/α Al2O3(0001) interface. For the O-terminated interface, the adhesion is caused by the strong O-2p/Ni-3d orbital hybridization and ionic interactions. On the other hand, the adhesion nature of the Al-terminated interface is the image-like electrostatic and Ni-Al hybridization interactions, the latter is substantial and cannot be neglected. Charge transfer occurs from Al2O3 to Ni, which is opposite to that in the O=terminated interface. The charge transfer direction for the Al-terminated and O-terminated Ni(111)/α-A1203(0001) interfaces is similar to that in the corresponding Cu(111)/α- Al2O3(0001) interface, but there exist the larger charge transfer quantity and consequent stronger adhesion nature, respectively. 相似文献
135.
三层不对称人工电磁材料界面处表面等离子体激元的理论研究 总被引:1,自引:1,他引:1
从P和S偏振出发.研究了由常规材料/左手材料/负介电常数材料、及常规材料/左手材料/负磁导率材料这两种三层不对称结构界面上表面等离子体激元(Surface plasmon polaritons,SPPs)的存在区域、色散曲线及其激发.观察到表面等离子体激元的性质强烈地依赖于人工电磁材料的组成参量,例如介质板的厚度和等离子体的频率.最后,使用衰减全反射(Attenuated total reflection,ATR)技术,探究了激发和观察表面等离子体激元的可能性.并针对P和s偏振两种情况计算了衰减全反射光谱. 相似文献
136.
The coupled numerical simulation on fluid flow, heat transfer, and mass transfer in the process of laser cladding is undertaken on the basis of the continuum model.In the simulation of mass transfer in the laser molten pool, the concentration distribution in the regions on different sides of the interface between cladding layer and substrate is calculated separately and coupled at the co-boundary.The non-equilibrium solute partition coefficient is obtained from equilibrium solute partition coefficient according to the Sobolev model.By using the developed software which is based on the commercial software PHOENICS 1.4, the distribution of Fe in laser molten pool in an experiment of cladding Stellite 6 on 12CrMoV is calculated.The obtained results well coincide with the experimental ones. 相似文献
137.
A microscopic interface condition for condensing/evaporating interfaces is developed by combining a velocity dependent condensation probability [T. Tsuruta, H. Tanaka, T. Masuoka, Int. J. Heat Mass Transfer 42 (1999) 4107] and Maxwell type interface conditions with accommodation. Using methods from kinetic theory, macroscopic interface conditions for mass and energy transport across the phase boundary are derived. This model only applies to simple substances, where diffusive effects in the bulk phases are not present. The results are compared to classical non-equilibrium thermodynamics. The interface conditions are considered for the limit of small deviation from equilibrium, and the corresponding Onsager coefficients are computed. These results are useful as boundary conditions for non-equilibrium evaporation and condensation problems, as done previously by our group [M. Bond, H. Struchtrup, Phys. Rev. E 70 (2004) 061605]. 相似文献
138.
The growth of ultrathin Fe films of various coverages on Ge(1 1 1) at room temperature using molecular beam epitaxy (MBE) was studied via X-ray photoelectron diffraction (XPD or XPED) together with low energy electron diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). All experimentally observed XPD patterns suggested local order structures of the Fe layers for all thicknesses studied. The short-range order of the resulting structures was found to be enhanced for thinner layers whereas the long-range order was gradually lost with increasing Fe thicknesses. At a very low coverage of 0.8 Å Fe and Ge tend to react to the partly ordered structure in which Fe atoms were located in local environments similar to those for higher Fe coverages. Comparison of theoretical and experimental XPD patterns, along with XPS results, showed that intermixing between Fe and Ge occurred during the pseudomorphic growth with a stacking fault near the interface for all Fe coverages under study. Nevertheless, small percentage of domains without the stacking fault was also found to coexist with those with the stacking fault by performing a quantitative analysis of a reliability factor R of the Fe2p pattern for 5.4 Å. The orientation changes of the Ge2p and Ge3d XPD patterns with Fe thickness were unambiguously explained in terms of their different dependencies on the overlayer thickness due to the different inelastic mean free path lengths used in the simulations. Also, Fe got increasingly enriched in the grown layers with increased Fe coverage. The resulting structures and intermixing are discussed in detail. 相似文献
139.
开展了界面条件下线型超声相控阵声场特性的研究.将带有楔块的超声相控阵问题合理简化为液固界面的情况进行讨论.根据射线声学理论,计算了单阵元在液固界面存在时的辐射声场,进而推导了聚焦法则,得到了超声线型阵在液固界面存在时的声场、位移场表达式.对安装在楔块上的相控阵换能器的辐射声场进行了仿真,并讨论了聚焦对换能器轴向和横向声场的影响,结果表明利用聚焦能提高分辨率和灵敏度,但聚焦区域之外声束性能更差,在实际检测中要合理利用聚焦.
关键词:
超声相控阵
界面
声场
聚焦 相似文献
140.
A new partial SOI (silion-on-insulator) (PSOI) high voltage P-channel LDMOS (lateral double-diffused metal-oxide semiconductor) with an interface hole islands (HI) layer is proposed and its breakdown characteristics are investigated theoretically. A high concentration of charges accumulate on the interface, whose density changes with the negative drain voltage, which increase the electric field (EI) in the dielectric buried oxide layer (BOX) and modulate the electric field in drift region . This results in the enhancement of the breakdown voltage (BV). The values of EI and BV of an HI PSOI with a 2-μm thick SOI layer over a 1-μm thick buried layer are 580V/μm and -582 V, respectively, compared with 81.5 V/μm and -123 V of a conventional PSOI. Furthermore, the Si window also alleviates the self-heating effect (SHE). Moreover, in comparison with the conventional device, the proposed device exhibits low on-resistance. 相似文献