Structure and mechanical properties of ZrO_2-mullite nano-ceramics in SiO_2-Al_2O_3-ZrO_2 system

ZrO2-mullite nano-ceramics were fabricated by in-situ controlled crystallizing from SiO2-Al2O3-ZrO2 amorphous bulk. The thermal transformation sequences of the SiO2-Al2O3-ZrO2 amorphous bulk were investigated by X-ray diffraction, infrared spectrum, scanning electron microscope and differential scanning calorimetric. And the mechanical properties of the nano-ceramics were studied. The results show that the bulks are still in amorphous state at 900 ℃ and the t-ZrO2 forms at about 950 ℃ with a faint spinel-like phase which changes into mullite on further heating. ZrO2 and mullite become major phases at 1 100 ℃ and an amount of m-ZrO2 occur at the same time. The sample heated at 950 ℃ for 2 h and then at 1 100 ℃ for 1 h shows very dense and homogenous microstructure with ball-like grains in size of 20-50 nm. With the increase of crystallization temperature up to 1 350 ℃, the grains grow quickly and some grow into lath-shaped grains with major diameter of 5 μm. After two-step treatment the highest micro-hardness, flexural strength and fracture toughness of the samples are 13.72 GPa, 520 MPa and 5.13 MPa·m1/2, respectively.

Theoretical Studies on the Si(001)-SiO_2 Interface Structure

Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.

Influence of catalyst support structure on ethene/decene metathesis and coke formation over WO_3/SiO_2 catalyst

8wt%WO3/SiO2 metathesis （disproportionation） catalysts with different pore structures were prepared by the incipient-wetness-impregnation method. The as-synthesized catalysts were characterized by N2 adsorpfion-desorption, scanning electron microscopy （SEM）, X-ray diffraction （XRD）, UV-visible diffuse reflectance spectroscopy （DRS） and scanning transmission electron microscopy-high-angle annular dark field （STEM HAADF）. The results of STEM HAADF showed that WO3 species were not uniformly distributed on the SiO2 support. The experimental results of 8wt%WO3/SiO2 performance in ethene/decene metathesis revealed that the catalytic effect of 8wt%WO3/SiO2 catalyst and coke formation over it were closely related to the support pore structure： The 8wt%WO3/SiO2 catalyst with a more complicated pore structure showed better catalytic performance but the coke deposition rate was also faster.

Structure and internal stress of Au films deposited on SiO_2/Si(100) and mica by dc sputtering

Au films with a thickness of about 300 nm were deposited on SiO_2/Si(100) andmica substrates by dc sputtering. X-ray diffraction spectroscopy and field emission scanningelectron microscopy were used to analyze the structure and internal stress of the Au films. Thefirms grown on SiO_2/Si(100) show a preferential orientation of [111] in the growth direction.However the films grown on mica have mixture crystalline orientations of [111], [200], [220] and[311] in the growth direction and the orientations of [200] and [311] are slightly more than thoseof [111] and [220]. An internal stress in the films grown on SiO_2/Si(100) is tensile. For Au filmsgrown on mica the internal stresses in the [111]- and [311]-orientation grains are compressive whilethose in the [200]- and [220]-orientation grains are tensile. Au films grown SiO_2/Si(100) havesome very large grains with a size of about 400 nm and have a wider grain size distribution comparedwith those grown on mica.

Structures and electrochemical hydrogen storage performance of Si added A_2B_7-type alloy electrodes

In order to ameliorate the electrochemical hydrogen storage performance of La-Mg-Ni system A2B7-type electrode alloys, a small amount of Si was added. The La0.8Mg0.2Ni3.3Co0.2Six （x=0-0.2） electrode alloys were prepared by casting and annealing. The effects of adding Si on the structure and electrochemical hydrogen storage characteristics of the alloys were investigated systematically. The results indicate that the as-cast and annealed alloys hold multiple structures, involving two major phases of （La, Mg）2Ni7 with a Ce2Ni7-type hexagonal structure and LaNi5 with a CaCu5-type hexagonal structure as well as one residual phase LaNi3. The addition of Si results in a decrease in （La, Mg）2Ni7 phase and an increase in LaNi5 phase without changing the phase structure of the alloys. What is more, it brings on an obvious effect on electrochemical hydrogen storage characteristics of the alloys. The discharge capacities of the as-cast and annealed alloys decline with the increase of Si content, but their cycle stabilities clearly grow under the same condition. Furthermore, the measurements of the high rate discharge ability, the limiting current density, hydrogen diffusion coefficient as well as electrochemical impedance spectra all indicate that the electrochemical kinetic properties of the electrode alloys first increase and then decrease with the rising of Si content.

Interfacial Structure of Nanocrystalline SnO_2 and SiO_2-doped SnO_2

The study of nanocrystalline SnO2 (n-SnO2) and SiO2-doped SnO2 (n-Si-SnO2) samples pre-pared by the sol-gel process showed that SiO2 doping can effectively restrained the growth of nanocrystalline SnO2 grains, thus improving thermal stability of the materials.

Morphology and Structure of SiO_2 Film Using Thermal Oxidation Process on(111)Silicon Crystals in Dry Oxygen Atmosphere

By means of scanning electron microscope(SEM)and high voltage electron microscope(HVEM)we have observed and analysed morphology and micro-structure of silicon oxide film with different thickness formed on(111)silicon monocrystal under dry oxygen atmosphere at 1100℃.Compared with their oxidation kinetic curves consisted of three stages,we suggested a mechanism on forming silicon oxide film.According to electron and X-ray diffraction analyses the silicon oxide films consisted of silica with different crystal structure.We also have discussed a stacking fault and a dislocation formed in the Si-Sio_2 interface region simulaneously forming silicon oxide film.

Co Content Dependence of Crystal Structure and Specific Magnetization of Fe_(1-x)Co_x-SiO_2 Granules Prepared by Sol-Gel Method

The Co content dependence of crystal structure and specific magnetization of Fe1-xCox-SiO2granular solid prepared by the sol-gel method have been studied. It is found that the crystal structure, Iattice parameter and specific magnetization of the FeCo alloy particles depend on the Co content.

Preparation and upconversion luminescence properties of LaF_3:Yb^(3 +),Er^(3 +) /SiO_2 nanocomposites with core /shell structure

LaF^3＋ Yb^3＋ , Er^3＋ nanoparticles were successfully synthesized using solvothermal treatment, and LaF^3＋ Yb^3＋ , Er^3＋/SiO2 core/shell nanoparticles were also prepared with reverse microemulsion technique. The crystal structure, morphology and photoluminescence properties of as-prepared core/shell nanoparticles were in- vestigated by X-ray diffraction, transmission electron microscopy and fluorescence spectrophotometer. The re- sults showed thatLaF^3＋ Yb^3＋ , Er^3＋ nanoparticles are of hexagonal structure and SiO2 shell is amorphous. The size ofLaF^3＋ Yb^3＋ , Er^3＋. nanoparticles is 13 nm and the LaF^3＋ Yb^3＋ , Er^3＋/SiO2 nanoparticles present clearly a core/shell structure with 12 nm shell thickness. The solubility of LaF^3＋ Yb^3＋ , Er^3＋ nanocrystals in water and the biocompatibility are both improved by the SiO2 shell. The upconversion luminescence spectra suggested that the SiO~ shell has small effect on the upconversion luminescence properties of the LaF^3＋ Yb^3＋ , Er^3＋ nanocrys- tals. The core/shell structure LaF^3＋ Yb^3＋ , Er^3＋ /SiO2. nanopartlcles are expected to be used in biological appli- cations.

CO_(2)氧化多孔Mg_(2)Si制备微纳分级Si/C材料及储锂性能

硅基负极材料储量丰富、能量密度高、工作电压稳定,是最具有前景的锂离子电池负极材料之一。然而硅接近300%的体积膨胀和较低的离子导电率在电池的循环中十分不利。本文以多孔Mg_(2)Si为原料,通过CO_(2)氧化一步法去除了Mg的同时,在微米级多孔硅体系中引入了纳米级孔隙,并实现了碳层的均匀复合,制备了微纳分级三维多孔Si/C复合材料(MN-p-Si/C)。该结构不仅减轻了硅在脱嵌锂过程的体积膨胀,为离子和电子的传输提供了三维有效通道,碳层还大幅提高了材料的导电性。得益于这些优势,MN-p-Si/C表现出优异的电化学性能,首次充放电比容量分别为2869.2 mAh/g、2364.5 mAh/g,初始库仑效率高达82.41%,在1A/g高电流密度下,200圈循环后MN-p-Si/C可逆容量还保持在1127.1 mAh/g,容量保持率为70.9%,具有良好的应用前景。

Molecular dynamics of structural properties of molten CaO-SiO_2 with varying composition

Molecular dynamics simulations of the x CaO (1- x )SiO 2 melts ( x varying with the composition of melt) were performed to achieve some structural information. It is found that the first peak positions of Si Si, Si O and O O partial radial distribution functions RDFs(3.165 ?, 1.612 ? and 2.6 ?)agree very well with those of x ray diffraction experiments. The discovered relation of coordinate number N Si Si ( r 0) with the molar ratio of CaO is linear and the slope is -0.056 17. The average bond lengths of Si O b and Si O nb are 1.6275～1.630 ? and 1.595～1.60 ?, respectively. Both distribution curves of the angles O Si O and Si O Si show one peak. For the distribution of angle O Si O the positions of the peaks are just a little less than the typical tetrahedral angle 109.5°. And for angle Si O Si the positions of peaks fluctuate in the range from 148° to 151°. At last, the distribution of five Si O tetrahedra was obtained and discussed.

Effect of CO_2 on the structural variation of Na_2WO_4/Mn/SiO_2 catalyst for oxidative coupling of methane to ethylene

In this work,the influence of CO2 on the structural variation and catalytic performance of Na2WO4/Mn/Si O2 for oxidative coupling of methane to ethylene was investigated. The catalyst was prepared by impregnation method and characterized by XRD,Raman and XPS techniques. Appropriate amount of CO2 in the reactant gases enhanced the formation of surface tetrahedral Na2WO4 species and promoted the migration of O in MOx,Na,W from the catalyst bulk to surface,which were favorable for oxidative coupling of methane. When the molar ratio of CH4/O2/CO2 was 3/1/2,enriched surface tetrahedral Na2WO4 species and high surface concentration of O in MOx,Na,W were detected,and then high CH4 conversion of 33.1% and high C2H4 selectivity of 56.2% were obtained. With further increase of CO2 in the reagent gases,the content of active surface tetrahedral Na2WO4 species and surface concentration of O in MOx,Na,W decreased,while that of inactive species（Mn WO4 and Mn2O3） increased dramatically,leading to low CH4 conversion and low C2H4 selectivity. It could be speculated that Na2WO4 crystal was transformed into Mn WO4 crystal with excessive CO2 added under the reaction conditions. Pretreatment of Na2WO4/Mn/Si O2 catalyst by moderate amount of CO2 before OCM also promoted the formation of Na2WO4 species.

X-RAY POWDER DIFFRACTION DATA AND STRUCTURE REFINEMENT OF COMPOUND ErNi_2Si_2

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Crystal structure and magnetic properties of Nd(Mn_(1-x)Fe_x)_2Si_2 compounds

X-ray powder diffraction, resistivity and magnetization studies have been performed on polycrystalline Nd（FexMn1-x）2Si2 （0≤x 〈 1） compounds which crystallize in a ThCr2Si2-type structure with the space group 14/mmm. The field-cooled temperature dependence of the magnetization curves shows that, at low temperatures, NdFe2Si2 is antiferromagnetic, while the other compounds show ferromagnetic behaviour. The substitution of Fe for Mn leads to a decrease in lattice parameters a, c and unit-cell volume V. The Curie temperature of the compounds first increases, reaches a maximum around x=0.7, then decreases with Fe content. However, the saturation magnetization decreases monotonically with increasing Fe content. This Fe concentration dependent magnetization of Nd（FexMn1-x）2Si2 compounds can be well explained by taking into account the complex effect on magnetic properties due to the substitution of Mn by Fe. The temperature＇s square dependence on electrical resistivity indicates that the curve of Nd（Fe0.6Mn0.4）2Si2 has a quasi-linear character above its Curie temperature, which is typical of simple metals.

Investigation of Self-Diffusion and Structure in Calcium Aluminosilicate Slags by Molecular Dynamics Simulation

Molecular dynamics simulation is applied to investigate the mechanism and variation of self-diffusion in calcium aluminosilicate slags. The self-diffusion coefficients are calculated for eleven slag compositions with varying Al2O3/SiO2 ratios at a fixed CaO content. In practice, the results of the study are relevant to the significant changes in transport phenomenon caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. The cooperative movement between O atoms and network formers is discussed since [AlO4] and [SiO4] tetrahedra are the elementary structural units in the CaO-Al2O3-SiO2 (CAS) slag system. The diffusivities for four atomic types are affected by the degree of polymerization (DOP) of slag network characterized by the proportions of non-bridging oxygen (NBO) and Qn species in the system. On the other hand, a sudden increase in 5-coordinated Al as network modifiers in high alumina regions slightly increases the self-diffusion coefficient for Al. As another structural defect, oxygen tricluster plays an important role in the behavior of self-diffusion for O atoms, while the diffusivity for Ca is deeply influenced by its bonding and coordinating conditions.

西藏蛇绿岩的超高压矿物:FeO、Fe、FeSi、Si和SiO_2组合及其地球动力学意义

在西藏雅鲁藏布江蛇绿岩带的东段 ,出露罗布莎蛇绿岩块和豆荚状铬铁矿床。从豆荚状铬铁矿石中查明 6 0～ 70种伴生矿物 ,其中包含FeO、Fe、FeSi、Si和SiO2 组合。根据超高压 高温实验 ,该组合应形成于地球外核与下地幔之间的D″层 ,是地球外核的液态铁与镁硅酸盐钙钛矿 (MgSiO3 )相互化学反应的产物。西藏该超高压矿物组合揭示了蛇绿岩地幔活动可能深达地球外核。罗布莎蛇绿岩的该矿物组合可能是地幔 外地核之间的产物 ,或者是被对流作用 ,亦或是被起源于D″层的地幔柱活动带到上地幔的。铬铁矿在地幔中结晶 。

纳米SiO_2改性PP的结晶结构与特性研究

采用偏光显微镜观察和研究了三种不同表面处理的纳米SiO2 改性PP的结晶结构 ,并通过DSC分析方法 ,研究了它们的结晶特性。结果表明 :纳米SiO2 在PP中具有成核剂作用 ,PP以异相成核方式结晶 ,使PP的结晶温度提高 ,结晶速率增大 ,球晶颗粒变得细小而均匀 ,但基本不影响PP的结晶度和熔点。纳米SiO2 在PP中的粒度越小 ,分散越均匀 ,或适当提高其含量 ,上述作用越明显。纳米SiO2 的表面处理对PP/纳米SiO2 材料的结晶结构和特性影响很大 ,其中经表面偶联剂加分散剂处理的纳米SiO2 -AB对PP结晶的上述影响最为明显。

Si含量对TiO_2/SiO_2复合气凝胶结构及光催化性能的影响

采用溶胶-凝胶法制备了不同Si含量的TiO2/SiO2复合气凝胶.利用XRD、FTIR、XPS和BET等手段表征了复合气凝胶组织结构,以甲基橙溶液光催化降解实验评价其光催化活性,研究了Si含量对TiO2/SiO2复合气凝胶的结构及光催化性能影响规律.结果表明:TiO2/SiO2复合气凝胶中Ti-O-Ti、Si-O-Si和Ti-O-Si键相互交织,使复合气凝胶具有小晶粒尺寸、高比表面积和高热稳定性.随着Si含量增大,TiO2/SiO2复合气凝胶中TiO2晶粒尺寸减小,TiO2结晶度降低,比表面积增大,平均孔径减小,且TiO2/SiO2复合气凝胶对甲基橙溶液的光催化降解活性呈现先升后降的变化趋势.适当Si含量能显著改善TiO2/SiO2复合气凝胶的结构和光催化性能,Si含量最佳值在9wt%附近.

负载型ZnO/SiO_2及ZnO-SiO_2溶胶凝胶催化剂的表面结构研究

ZnO/SiO\-2 and ZnO\|SiO\-2 catalysts were prepared by the impregnation and sol\|gel method, respectively. The characterization of the catalysts by XPS and FTIR indicated that much "free" zinc oxide and unreacted Si\_OH existed on the surface of ZnO/SiO\-2 sample. As for ZnO\|SiO\-2 sol\|gel catalyst, the corresponding phenomena were not observed. The prepared samples were also used as the catalysts for decomposition of 2\|butanol. A high selectivity for dehydrogenation was observed over the supported catalyst. However, a high selectivity for dehydration was shown over the ZnO\|SiO\-2 sol\|gel catalyst. The opposite selectivity for dehydration or dehydrogenation observed over the two kinds of catalysts may be just because of the different surface structures of the catalysts.

PP/纳米SiO_2复合材料凝聚态结构的研究

通过熔融共混法制备了PP/纳米SiO2 复合材料 ,利用扫描电镜观察了纳米SiO2 在PP中的分散效果 ,结果表明 ,纳米SiO2 团聚少 ,分散好。使用差示扫描量热仪和X射线衍射仪研究了PP/纳米SiO2 复合材料的凝聚态结构 ,数据表明 ,分散于PP中的超细SiO2 影响了PP的凝聚态结构 ,使PP的结晶度提高而晶形却变小 ,晶体排列更加紧密。