Observation of hydrogen induced intermediate borides in PrFeB based alloys by Mössbauer effect spectroscopy

In the present work, a quantitative analysis of the phase compositions by Mössbauer effect spectroscopy of solid and conventional hydrogen disproportionated Pr_13.7Fe_80.3B_6.0 and Pr_13.7Fe_63.5Co_16.7Zr_0.1B_6.0 alloys was carried out. Significant amounts of intermediate borides t-Fe₃B and Pr(Fe, Co)₁₂B₆ were detected after solid hydrogen disproportionation treatment in Pr_13.7Fe_80.3B_6.0 and Pr_13.7Fe_63.5Co_16.7Zr_0.1B_6.0 alloys, respectively. After conventional hydrogenation–disproportionation–desorption–recombination treatment these phases were not detected and in no case residual Pr₂Fe₁₄B-phase was found. It was observed that the amount of intermediate borides after disproportionation can be correlated with the degree of texture after recombination at various temperatures.     

Multifunctional ToF-SIMS: combinatorial mapping of gradient energy substrates

We present a simple method for chemical modification of chlorosilane self-assembled monolayers (SAMs) on Si surfaces by exposure to a gradient of UV-ozone radiation to create stable substrates with a range of contact angles (θ_H2O≈5–95°) and surface energies on a single substrate. These gradient energy substrates are developed to potentially generate libraries for combinatorial studies of thin film phenomenology, where a systematic variation of interfacial surface energy represents one of the significant parameters along one axis. The graded oxidation process presents a systematic variation of surface chemical composition. We have utilized contact angle measurements and time-of-flight secondary ion mass spectrometry (ToF-SIMS) to investigate this variation for a series of ions, among which are SiCH₃⁺, SiOH⁺ and COOH⁻. We show that the macroscopic measurements of surface free energy/contact angle correlate with the detailed analysis of surface chemistry (as assessed by ToF-SIMS) on these test substrates.     

自由基-分子反应:F+Propene(CH2CHCH3)的从头算研究

采用从头算CCSD(T)/6-311 G(2d,2p)//B3LYP/6-311G(d,p)方法,研究了自由基-分子反应F CH2CHCH3的各种不同的反应通道．该反应主要是通过复合物形成机制进行,即F分别加到碳碳双键的两端形成自由基复合物1和2．这两种亚稳态自由基会解离成三种产物:H C3H5F、CH3 C2H3F和HF C3H5．理论计算结果表明,生成CH3 C2H3F是反应的主要通道,而生成H C3H5F和HF C3H5对产物也有一定的贡献．这一结果和实验符合得很好．     

DESIGN OF A NOVEL 2-D UNIPLANAR CRLH-TL STRUCTURE

A novel uniplanar 2-D composite right/left-handed transmission line (CRLH-TL) structure is proposed based on a general transmission line theory and the way to increase the relative operating bandwidth in the left-handed (LH) region and lower the LH operating frequency is illustrated. In addition, a new method to extract parameters and calculate the Bloch impedance of the structure is presented. Numerical results of the dispersion as well as the extracted parameters are given, which are calculated based on full-wave simulation. The present 2-D uniplanar CRLH-TL structure is applicable to 2-D left-handed materials in lower and wider LH frequency range. Supported by the National Natural Science Foundation of China (No. 60371010) (No. 60471037) (No. 63531020)     

Ab Initio Study on the Isomerization and Dehydrogenation of Methylnitrene

The ab initio calculations were performed at the RHF/4-31G level with the reaction pathways of the iso-merization and dehydrogenation of methylnitrene by the intrinsic reaction coordinate method. The results show that the transformation from methylnitrene to methylenimine would be very easy. This accountes for the experimental fact that one couldn' t find the methylnitrene, but only obtained the methylenimine in the pyrolysis of methyl azide. The mode-selective study reveals the reaction coordinates (IRC) of isomerization and dehydrogenation of methylnitrene are associated with the molecular deformation mode of 1191 cm-1 and the methyl group unsymmetrical stretch mode, respectively. The coupling between normal coordinates is favourable to select the reaction channel of isomerization.     

On boundary integral equations in electroelasticity

A class of plane electroelasticity problems of the steady vibrations of bodies with a smooth boundary is studied. A system of boundary integral equations for the components of the displacement vector and the potential is formulated on the basis of the fundamental solution constructed and its analysis.     

Paul阱中共面两离子系统的能量本征态

通过对Paul阱中共面两离子体系的研究，考虑共面两离子在Paul阱中库仑关联，得到了两离子系统Schrdinger方程的精确解；椐方程的精确解，分析了质心能级简并情况，计算了两离子的平衡距离和低能级的几个态函数，设计程序作出了质心径向概率分布图. 关键词： Paul阱 两离子 共面 量子逻辑操作     

Mn位W掺杂对La0.3Ca0.7MnO3体系磁结构的影响

通过对La0.3Ca0.7Mn1-xWxO3(x=0.00,0.04,0.08,0.12,0.15)多晶样品M-T曲线、M-H曲线及ESR谱的测量,研究了Mn位W掺杂对电荷有序体系La0.3Ca0.7MnO3磁结构的影响.结果表明,当掺杂量为0.00≤x≤0.08时,体系存在电荷有序(CO)相,AFM/CO态共存于相变温度以下,电荷有序温度TCO随着W掺杂量的增加而增加;x=0.04时,样品在低温下为FM相与AFM/CO相共存,在CO相建立前、后均有FM从PM中分离出来;当x≥0.12时,CO态融化,在极低温度下存在顺磁-铁磁(PM-FM)相变.