Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of the errors introduced by currently popular approximate exchange-correlation functionals. We have performed ab initio density functional theory and density functional perturbation theory calculations to investigate the thermal properties of bulk Cu, using both the local density approximation (LDA) and the generalized gradient approximation (GGA). Thermal effects are treated within the quasiharmonic approximation. We find that the LDA and GGA errors for anharmonic quantities are an order of magnitude smaller than for harmonic quantities; we argue that this might be a general feature. We also obtain much closer agreement with experiment than earlier, more approximate calculations.     

Electronic properties of magnetically doped nanotubes

Effect of doping of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of semiconducting tubes, it was found that the system has zero magnetization, whereas in metallic tubes the valence electrons of the tube screen the magnetization of the dopants: the coupling to the tube is usually antiferromagnetic (except for Cr).     

A dual-mode bandpass filter with enhanced capacitive perturbation

A dual-mode ring bandpass filter with two pairs of capacitors has been designed. The capacitors are used to control the location of the even- and odd-mode frequencies independently, allowing weak coupling for narrow-band filter design with realizable capacitance values. Theoretical expressions have been derived for these frequencies. A 4% bandwidth bandpass filter centered at 1.9 GHz was designed and tested with good agreement between theoretical and measured results.     

An intelligent web-page classifier with fair feature-subset selection

The explosion of on-line information has given rise to many manually constructed topic hierarchies (such as Yahoo!!). But with the current growth rate in the amount of information, manual classification in topic hierarchies results in an immense information bottleneck. Therefore, developing an automatic classifier is an urgent need. However, classifiers suffer from enormous dimensionality, since the dimensionality is determined by the number of distinct keywords in a document corpus. More seriously, most classifiers are either working slowly or they are constructed subjectively without any learning ability. In this paper, we address these problems with a fair feature-subset selection (FFSS) algorithm and an adaptive fuzzy learning network (AFLN) for classification. The FFSS algorithm is used to reduce the enormous dimensionality. It not only gives fair treatment to each category but also has ability to identify useful features, including both positive and negative features. On the other hand, the AFLN provides extremely fast learning ability to model the uncertain behavior for classification so as to correct the fuzzy matrix automatically. Experimental results show that both FFSS algorithm and the AFLN lead to a significant improvement in document classification, compared to alternative approaches.     

大规模定制环境下 ERP 的发展

ERP─EnterpriseResourcePlanning企业资源计划系统 ,是指建立在信息技术基础上 ,以系统化的管理思想 ,为现代企业决策层及员工提供决策运行手段的管理平台。从竞争环境的角度出发 ,提出了大规模定制已经逐渐成熟并最终取代大规模生产成为新的生产经营模式的观点 ,同时 ,分析了在大规模定制下传统ERP的局限 ,从管理和技术的角度探讨新一代ERP的特点及发展。     

炼油厂成品油罐区调度优化问题研究

研究了以集合论为基础的调度优化模型。给出了该离散型优化问题的求解算法。根据优化结果，在G2实时智能平台上开发了包含监视子系统和调度子系统的调度支持系统。在中国石化股份有限公司长岭分公司的试用结果表明，该调度系统可以提高炼油厂的生产效率，从而提高炼油厂的经济效益。     

Numerical Study of Finite Element Method Based Solutions for Propagation of Wetting Fronts in Unsaturated Soil

The accurate prediction of the propagation of a wetting front in an unsaturated soil subjected to surficial infiltration is of practical importance to many geotechnical and geoenvironmental problems. The finite element method is the most common solution technique as the hydraulic soil properties are highly nonlinear. Two important issues are often found to create difficulties in such analyses. First, numerical oscillations are usually observed in the calculated pore pressures at the wetting front. Second, when a reasonable mesh size and time step are used, the elevation of the wetting front may be seriously overpredicted. This paper is focused on the second issue. The under-relaxation (UR) technique used in the iterative process within each time step is found to have a serious impact on rate of convergence with refinement in mesh size and time step. Two different techniques are typically used; the first evaluates the hydraulic conductivity using an average of heads calculated from the preceding time node and the most recent iteration of the current time node (UR1), and the second evaluates the hydraulic conductivity using the average of heads calculated from the two most recent iterations of the current time nodes (UR2). The study shows that UR1, which is adopted in programs such as SEEP/W, ensures that the solution converges rapidly to a stable solution within a time step, but may converge to the wrong wetting front at a given elapsed time unless a sufficiently refined mesh is used. UR2 converges much more slowly within a time step, but the error in the wetting front is smaller than that generated by UR1.     

Enhanced thermal stability of a sputtered titanium-nitride film as a diffusion barrier for capacitor-bottom electrodes

The effect of a thin RuO_x layer formed on the Ru/TiN/doped poly-Si/Si stack structure was compared with that on the RuO_x/TiN/doped poly-Si/Si stack structure over the post-deposition annealing temperature ranges of 450–600°C. The Ru/TiN/poly-Si/Si contact system exhibited linear behavior at forward bias with a small increase in the total resistance up to 600°C. The RuO_x/TiN/poly-Si/Si contact system exhibited nonlinear characteristics under forward bias at 450°C, which is attributed to no formation of a thin RuO_x layer at the RuO_x surface and porous-amorphous microstructure. In the former case, the addition of oxygen at the surface layer of the Ru film by pre-annealing leads to the formation of a thin RuO_x layer and chemically strong Ru-O bonds. This results from the retardation of oxygen diffusion caused by the discontinuity of diffusion paths. In particular, the RuO_x layer in a nonstoichiometric state is changed to the RuO₂-crystalline phase in a stoichiometric state after post-deposition annealing; this phase can act as an oxygen-capture layer. Therefore, it appears that the electrical properties of the Ru/TiN/poly-Si/Si contact system are better than those of the RuO_x/TiN/poly-Si/Si contact system.     

2-乙基己酸的制备

研究了 2乙基己酸的制备 ,该反应是 2乙基己醇与氢氧化钠在催化剂存在下进行氧化、脱氢 ,生成产物2乙基己酸。通过实验找到了一种新型、高效、廉价的催化剂 ,以及最佳反应条件。通过对 2乙基己酸的分析测试 ,产品完全符合质量标准。