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排序方式: 共有2135条查询结果,搜索用时 15 毫秒
81.
用递归法计算了α-Mg与α-Zr的结构能、原子结合能,Mg/Zr界面能与Mg的表面能,Mg中Zr及Zr中Fe,Mn,Si,H等杂质原子相互作用能,Mg,Zr原子态密度及其在合金中的电荷变化. 计算发现,在晶体中与Mg态密度差别很大的Zr在Mg/Zr界面却与Mg趋于相近,从而界面电子环境与Mg相似,为Mg形核生长提供有利条件;α-Zr的结构能、原子结合能低于相应的α-Mg,且Mg/Zr界面能低于Mg的表面能,从能量角度合理解释了Zr先于Mg从Mg熔体析出,并作为异质核心细化Mg晶粒的实验现象. 原子相互作用 相似文献
82.
Charge density calculations and electronic band structures for Ga
x
Al1 − x
Sb with x = 1.0, 0.5 and 0.0 are presented in this work. The calculations are performed using the empirical pseudopotential method.
The charge density is computed for a number of planes, i.e. z = 0.0, 0.125 and 0.25 A
0 by generating the potential through a number of potential parameters available in the literature. The virtual crystal approximation
was applied for the semiconducting alloy. The characteristics of the band structure and charge density are observed to be
affected by the potential parameters. Calculated band gaps and the nature of gaps are in good agreement with the experimental
data reported. The ionicity is also reasonably in good agreement with other scales proposed in the literature; however the
formulation needs to be improved. The present work also demands indirect experimental band gap for the alloy.
相似文献
83.
Tomomi Kanazawa Kohei Ono Masashi Yamazaki Shiho Cho Fumiyoshi Takano 《Applied Surface Science》2008,254(23):7918-7920
We propose a reactive ion etching (RIE) process of an L10-FePt film which is expected as one of the promising materials for the perpendicular magnetic recording media. The etching was carried out using an inductively coupled plasma (ICP) RIE system and an etching gas combination of CH4/O2/NH3 was employed. The L10-FePt films were deposited on (1 0 0)-oriented MgO substrates using a magnetron sputtering system. The etching masks of Ti were patterned on the FePt films lithographically. The etch rates of ∼16 and ∼0 nm/min were obtained for the FePt film and the Ti mask, respectively. The atomic force microscopy (AFM) analyses provided the average roughness (Ra) value of 0.95 nm for the etched FePt surface, that is, a very flat etched surface was obtained. Those results show that the highly selective RIE process of L10-FePt was successfully realized in the present study. 相似文献
84.
A comparative study of the structure and crystallization of bulk metallic amorphous rod Pr60Ni30Al10 and melt-spun metallic amorphous ribbon Al87Ni10Pr3 总被引:1,自引:0,他引:1 下载免费PDF全文
Pr-based bulk metallic amorphous (BMA) rods (Pr60Ni30Al10) and Al-based amorphous ribbons (Al87Ni10Pr3) have been prepared by using copper mould casting and single roller melt-spun techniques, respectively. Thermal parameters deduced from differential scanning calorimeter (DSC) indicate that the glass-forming ability (GFA) of Pr60Ni30Al10 BMA rod is far higher than that of Al87Ni10Pr3 ribbon. A comparative study about the differences in structure between the two kinds of glass-forming alloys, superheated viscosity and crystallization are also made. Compared with the amorphous alloy Al87Ni10Pr3, the BMA alloy Pr60Ni30Al10 shows high thermal stability and large viscosity, small diffusivity at the same superheated temperatures. The results of x-Ray diffraction (XRD) and transmission electron microscope (TEM) show the pronounced difference in structure between the two amorphous alloys. Together with crystallization results, the main structure compositions of the amorphous samples are confirmed. It seems that the higher the GFA, the more topological type clusters in the Pr-Ni-Al amorphous alloys, the GFAs of the present glass-forming alloys are closely related to their structures. 相似文献
85.
采用机械合金化制备了n型(Bi1-xAgx)2(Te1-ySey)3合金粉体,对其进行XRD分析表明Bi,Te,Ag,Se单质粉末,经2h球磨后实现了合金化;SEM分析表明随着机械合金化时间延长粉体颗粒变得均匀、细小,颗粒尺寸在微米至亚微米数量级.采用放电等离子烧结制备了块体样品,研究了合金成分和球磨时间对热电性能的影响.结果表明材料的热电性能与掺杂元素有密切关系,Ag有利于提高功率因子和降低晶格热导率,球磨10h的(Bi0.99Ag0.01)2(Te0.96Se0.04)3合金粉末的烧结块体具有最大的功率因子和最低的晶格热导率,并在323K取得最高ZT值0.52.
关键词:
1-xAgx)2(Te1-ySey)3合金')" href="#">(Bi1-xAgx)2(Te1-ySey)3合金
机械合金化
放电等离子烧结
热电性能 相似文献
86.
Pd80+x
Si20−x
(x = 0, 1, and 2) binary metallic glasses with the diameter ranging from 7 to 8 mm were prepared by a combination of fluxing
and water quenching or air cooling. Thermal analysis results show that with increasing Si content, the glass transition temperature
T
g, the initial crystallization temperature T
x and the onset crystallization temperature T
p of Pd-Si binary glassy alloys increase. Moreover, the supercooled liquid region reaches 61 K. It indicates that Pd-Si binary
alloys possess large glass forming ability, which can be greatly improved by fluxing treatment.
Supported by the National Basic Research Program of China (Grant No. 2007CB613905) and the National Natural Science Foundation
of China (Grant Nos. 50671050 and 50431030) 相似文献
87.
P. T. Jochym K. Parlinski A. M. Oleś 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):173-179
The magnetization distribution, its energetic characterization by the
interlayer coupling constants and lattice dynamics of (001)-oriented
Fe/Pt multilayers are investigated using density functional theory
combined with the direct method to determine phonon frequencies.
It is found that ferromagnetic order between consecutive Fe layers is
favoured, with the enhanced magnetic moments at the
interface. The bilinear and biquadratic coupling coefficients between Fe
layers are shown to saturate fast with increasing thickness of
nonmagnetic Pt layers which separate them. The phonon calculations
demonstrate a rather strong dependence of partial iron phonon
densities of states on the actual position of Fe monolayer
in the multilayer structure. 相似文献
88.
M. Manekar S. B. Roy 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,62(1):19-25
We investigate the electronic structure of
Sr2FeMoO6/SrTiO3 (SFMO/STO) multilayers using the
ab initio Full Potential Linearized Augmented Plane Wave
method in order to study their properties within the GGA and GGA+U methods. We examin more especially the role of the interface
on the magnetic and transport properties of these multilayers taking into account a possible Fe deficiency at the interface
and we show that bulk behaviour is rapidly recovered due to the strong localization of
the interfacial perturbation. For perfect interfaces, the whole structure is found half-metallic within the GGA+U method;
the situation
being ambiguous within the GGA method where SFMO is at the limit of being half-metallic depending on the structural deformation
induced by the STO layer. This leads us to the conclusion that such a system could be used as injection electrode and tunnel
barrier in magnetic tunnel junctions with a fully spin polarized injected current.
For Fe deficient interfaces, we show that the interfacial densities of states are nearly unpolarized showing that this kind
of
imperfection has potentially a strong impact on the properties
of the multilayers. 相似文献
89.
The structural, electronic and optical properties of GaP, BP binary compounds and their ternary alloys Ga1?xBxP (, 0.5 and 0.75) have been studied by full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in WIEN2k package. Local density approximation (LDA) and generalized gradient approximation (GGA) as proposed by Perdew–Burke–Ernzerhof (PBE), Wu–Cohen (WC) and PBE for solid (PBESol) were used for treatment of exchange-correlation effect in calculations. Additionally, the Tran–Blaha modified Becke–Johnson (mBJ) potential was also employed for electronic and optical calculations due to that it gives very accurate band gap of solids. As B concentration increases, the lattice constant reduces and the energy band gap firstly decreases for small composition x and then it shows increasing trend until pure BP. Our results show that the indirect–direct band gap transition can be reached from . The linear optical properties, such as reflectivity, absorption coefficient, refractive index and optical conductivity of binary compounds and ternary alloys were derived from their calculated complex dielectric function in wide energy range up to 30 eV, and the alloying effect on these properties was also analyzed in detail. 相似文献
90.
基于第一性原理的密度泛函理论,研究了纤锌矿(In,Al)GaN合金的4种构型(均匀、短链、小团簇、团簇-链共存模型)的电子结构和发光微观机理。结果表明,在InGaN合金中,短In-N-链和小In-N团簇都局域电子在价带顶(VBM)态。当小团簇与短链共存时,前者局域电子的能力明显强于后者,是辐射复合发光中心。然而,在AlGaN合金中,电子在VBM态的局域受短Al-N链和小Al-N团簇的影响并不显著。合金微观结构的不同会引起电子局域的改变,从而影响材料的发光性能,并对带隙和弯曲系数有重要影响。 相似文献