Molecular dynamics study of ice structural evolution

Molecular dynamics simulation is employed to study the structural evolution of low density amorphous ice during its compression from one atmosphere to 2.5 GPa. Calculated results show that high density amorphous ice is formed at an intermediate pressure of -1.0 GPa; the O-O-O bond angle ranges from 83° to 113°, and the O-H… O bond is bent from 112° to 160°. Very high density amorphous ice is obtained by quenching to 80 K and decompressing the ice to ambient pressure from 160 K/1.3 GPa or 160 K/1.7 GPa; and the next-nearest O-O length is found to be 0.310 nm, just 0.035 nm beyond the nearest O-O distance of 0.275 nm.     

<Emphasis Type="Italic">In situ</Emphasis> X-ray diffraction study of structural evaluation in Fe<Subscript>73</Subscript>Cu<Subscript>1.5</Subscript>Nd<Subscript>3</Subscript>Si<Subscript>13.5</Subscript>B<Subscript>9</Subscript> amorphous alloy at high temperature

The thermodynamics structural relaxation of Fe₇₃Cu_1.5Nd₃Si_13.5B₉ amorphous alloy from room temperature to 400°C has been investigated by measuring the structure factor with in situ X-ray diffraction. The structural information of the atomic configuration such as radial distribution function (RDF) and neighbor atomic distance was gained by Fourier transformation. The research result shows that the amorphous structure remains stable in the temperature range of 30 to 400°C but exhibits distinct changes in local atomic configuration with the increase of temperature. The quantitative determination of the neighbor atomic distance suggests that the degree of short-range order changes by the temperature altering the second nearest neighbor local atomic configuration of the amorphous when structural relaxation occurs. Supported by the Natural Science Foundation of Hebei Province of China (Grant No. A2007000296), the National Natural Science Foundation of China (Grant No. 50731005), SKPBRC (Grant Nos. 2007CB616915 and 2006CB605201), and PCSIRT (Grant No. IRT0650)     

非晶态超微粒子镍合金催化剂的研究 Ⅰ．Ni－B合金的制备及表征

非晶态超微粒子，镍基合金，硼合金，合金催化剂，表征     

Preparation and characterization of Co80Nb20-xBx amorphous metallic ribbons

Co₈₀Nb₁₄B₆, Co₈₀Nb₁₂B₈ and Co₈₀Nb₁₀B₁₀ amorphous alloys were obtained through the melt-spinning process. The ribbons structure was investigated by X-ray diffractometry and the crystallization process and the thermal stability were studied by means of differential thermal analysis and thermomechanical technique. It was observed that the crystallization temperature depends on the alloy composition and occurs in a temperature range between 420 and 730°C. The coercive field of all alloys was determined by magnetic susceptibility measurements, the values of which range from 2.78 to 5.95 A m^-1. This revised version was published online in August 2006 with corrections to the Cover Date.     

Optical Properties of Amorphous Co‐Containing Alloys in the IR Region of the Spectrum and Their Magnetoresistive Characteristics

The optical properties of amorphous and nanocrystalline tapes of CoFeNiSiB alloys and the ac magnetoresistive effect in them have been investigated. It is shown that the magnetoresistive effect in these alloys increases by about a factor of two after lowtemperature treatment and subsequent laser annealing of these tapes in an external magnetic field. Correlation between the anomalous behavior of the dielectric function of these alloys in the IR region of the spectrum and their magnetoresistive characteristics after thermal annealings has been established. The interrelation between the density of localized electronic states near the Fermi level and the value of the magnetoresistive effect has been revealed. The influence of the induced magnetic anisotropy on the transverse permeability in amorphous and nanocrystalline CoFeNiSiB alloys and, consequently, also on the magnetoresistive effect has been analyzed.     

Coherence transition in granular YBa2Cu3O7-δ, YBa2Cu2.95Zn0.05O7-δ, and YBa1.75Sr0.25Cu3O7-δ superconductors

We have studied experimentally the electrical magneto-conductivity near the superconducting transition of YBa₂Cu₃O_7-δ, YBa₂ (Cu_2.95Zn_0.05)O_7-δ and Y(Ba_1.75Sr_0.25)Cu₃O_7-δ polycrystalline samples. The measurements were performed in magnetic fields ranging from 0 to 400 Oe applied parallel to the current orientation. The results show that the resistive transition of these systems proceeds in two stages. The pairing transition occurs at the bulk critical temperature T_c, where superconductivity is stabilized within small and homogeneous regions of the sample generically called grains. The regime of approach to the zero resistance state reveals the occurrence of a coherence transition at a lower temperature T_c0. This transition is related to the connective nature of the granular samples and is controlled by fluctuations of the order-parameter phase of individual grains. Our experiments show that the Zn-doping, besides depressing the pairing critical temperature, strongly enlarges the temperature range dominated by effects related to the coherence transition. The substitution of Ba by Sr causes only a small reduction of T_c, but also enhances significantly the effects related to the grain coupling phenomenology. In general, our results indicate that these impurity substitutions in YBa₂Cu₃O_7-δ produce or magnify the granularity at a microscopic level, enhancing the effects of phase fluctuations in the conductivity near the transition.     

Intrinsic mechanical properties of ultra-thin amorphous carbon layers

In this work, we extracted the film's hardness (H_F) of ultra-thin diamond-like carbon layers by simultaneously taking into account the tip blunting and the substrate effect. As compared to previous approaches, which did not consider tip blunting, this resulted in marked differences (30-100%) for the H_F value of the thinner carbon coatings. We find that the nature of the substrate influences this intrinsic film parameter and hence the growth mechanisms. Moreover, the H_F values generally increase with film thickness. The 10 nm and 50 nm thick hydrogenated amorphous carbon (a-C:H) films deposited onto Si have H_F values of, respectively, ∼26 GPa and ∼31 GPa whereas the 10 nm and 50 nm thick tetrahedral amorphous carbon (t-aC) films deposited onto Si have H_F values of, respectively, ∼29 GPa and ∼38 GPa. Both the a-C:H and t-aC materials also show higher density and refractive index values for the thicker coatings, as measured, respectively by X-ray reflectometry and optical profilometry analysis. However, the Raman analysis of the a-C:H samples show bonding characteristics which are independent of the film thickness. This indicates that in these ultra-thin hydrogenated carbon films, the arrangement of sp² clusters does not relate directly to the hardness of the film.     

用蒙特卡罗方法模拟直接转换X射线探测器的响应特性

采用Monte Carlo方法模拟了HgI₂、非晶Se和CdTe几种直接X射线转换探测器在医用X射线范围(10—100keV)的透过谱、背向散射谱、吸收效率和光电灵敏度. 对X射线和HgI₂的作用过程模拟采用了EGSnrc Monte Carlo代码系统, 对信号电荷的产生考虑了电荷产生的高斯噪声和材料深陷阱作用造成的部分电荷收集影响. 结果表明, 载流子平均自由程(Schubweg)在相对于探测材料厚度较小时, 陷阱作用能很大地影响探测灵敏度. HgI₂的灵敏度是非晶Se的5倍以上, CdTe的灵敏度是非晶Se的10倍以上, 采用高Z序数材料可以大大提高探测灵敏度.     

POLYMER SCAFFOLDS BEARING AZOBENZENE-POTENTIAL FOR OPTICAL INFORMATION STORAGE

The fundamental optical storage mechanism of the laser light eddressable azobenzene moiety is briefly introduced.A modular and flexible synthesis design furnishes polyester matrices covalently integrating cyanoazobenzene in regularlyspaced side chains. Thin films of these materials are particularly well suited for holographic storape. Notable figures of meritsof liquid crystalline polyesters are response time to blue-green laser light of the order of nanoseconds, storage capacityexpressed as 5000 lines/mm, and high, permanent (almost nine years) diffraction efficiency of the order of 50% or greater,and erasability, The implications of the main chain nature for polyester morphology and for the permanency of the inducedanisotropy are discussed, The design and methods of preparation of other significantly different polymer scaffolds supportingcyanoazobenzene are elaborated. Oligopeptides always result in amorphous materials, whereas copolymethacrylates anddendritic or hyperbranched polyesters provide some materials that exhibit liquid crystallinity. However, none of these scaffolds affords materials that result in permanent anisotropy when exposed to interfering laser light.     

Appreciable norbornene incorporation in the copolymerization of ethylene/norbornene using titanium catalysts containing trianionic N[CH2CH(Ph)O]33− ligands

The newly synthesized 1‐TiCl (C₃ symmetric) and 2‐TiCl (C_s symmetric) precatalysts in combination with MAO polymerized ethylene, cyclic olefins, and copolymerized ethylene/norbornene in good yields. The catalyst with C₃ symmetry exhibits moderate catalytic activity and efficient norbornene incorporation for E/NBE copolymerization in the presence of MAO [activity = 360 kg polymer/(mol Ti h), ethylene 1 atm, NBE 5 mmol/mL, 10 min], affording poly(ethylene‐co‐NBE)s with high norbornene contents (42.0%) and the C_s symmetric catalyst showed an activity of 420 kg polymer/(mol Ti h), ethylene 1 atm, NBE 5 mmol/mL affording poly(ethylene‐co‐NBE)s with 33.0% norbornene content. The effect of monomer concentration at ambient temperature and constant Al/Ti ratio for the homo and copolymerization was studied in a detailed manner. We found that apart from the electronic environment around the metal center the steric environment provided by the symmetry of the catalyst systems has a considerable influence on the percentage of norbornene content of the copolymer obtained. We also found that with a given catalyst a variable clearly influencing the copolymer microstructure, hence also the copolymer properties, is the monomer concentration at a given feed ratio. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 444–452, 2008