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).     

乙烯基硅氧烷改性苯丙乳液的研究

在苯乙烯 -丙烯酸酯乳液共聚反应后期 ,加入少量乙烯基硅氧烷 ,制得改性苯丙乳液 ,通过红外光谱初步确定了聚合物结构。研究了反应温度、反应时间、有机硅加入方式、乳化剂用量等因素对反应进程、乳液稳定性及涂膜性能的影响。     

高阶统计量地震子波估计建模

本文在反射系数序列为非高斯、平稳和统计独立的随机过程,地震子波为非因果、混合相位的假设条件下,分别应用滑动平均(MA)和自回归滑动平均(ARMA)模型对地震记录进行建模,并采用运算代价较小的基于高阶累积量的线性化求解方法——累积量矩阵方程法进行了子波提取和模型适应性的研究。数值模拟结果和实际地震数据处理结果表明:自回归滑动平均(ARMA)模型比滑动平均(MA)模型具有参数节省、模型更为高效的特点;累积量矩阵方程法可以有效地压制加性高斯噪声,但对累积量样本估计的准确性要求较高;如果累积量样本估计的误差和方差适度,结合自回归滑动平均(ARMA)模型描述的累积量矩阵方程法可以高效、准确地估计出地震子波。     

三峡工程三期截流三维施工仿真研究

三峡工程三期截流提前到 2 0 0 2年 11月上旬进行 ,截流难度显著增大。为了使截流工程顺利进行 ,以先进的计算机可视化技术为基础 ,采用IMAGIS软件生成三维地形图 ,用Creator建模形成导流明渠、纵向围堰及三期围堰等三维实体模型 ,最后通过运用虚拟现实技术 ,开发出三峡工程三期截流施工实时动态演示、查询系统。该系统能根据需要实现漫游 ,可以随意定位到感兴趣的区域作细部观察 ,且具有良好的交互性。通过施工仿真研究 ,将三期截流施工过程生动地显示在屏幕上 ,用以指导施工组织管理 ,为三期截流的决策和控制提供了有效的工具     

一种单片机控制的指令转换器的设计

采用89C51单片机，串口扩展芯片8251、中断扩展芯片8259等器件设计了一种指令格式转换器。     

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.     

Effect of Fog and Clouds on the Image Quality in Millimeter Communications

The effect of fog and clouds in millimeter communication is discussed, and the attenuation caused by fog and clouds is reviewed. Signal-to-noise ratio (SNR) of image is derived using relating models of fog and clouds attenuation. According to the relation of image quality and its signal-to-noise ratio, the system behavior is forecasted theoretically. It is shown that the signal-to-noise ratio of receiver at certain transmitter power is inverse with radio wave frequency, from about 70dB at 10GHz to 48dB for fog and 49dB for clouds. The image quality of received signal at certain transmitter power is inverse with radio wave frequency, from about 7 grade at 10GHz to 5.27 grade for fog and 5.37 grade for clouds. The above calculated results are consistent with experimental results.     

PLC在中低压配电网自动化RTU中的应用

本文介绍了以PLC为主体的中低压配电网自动化中RTU的硬件组成和PCL软件设计。     

Social burden caused by poliomyelitis

Social burden caused by paralyzed poliomyelitis was analysed, using data from a Sampling Survey of Handicapped People in China, in 1987. The study results showed: 29.94% of 1707 handicapped polio victims aged 6 or over were not able to go to school; 44.23% of them could not take care of their daily life; 36.32% of them could not play out-door and do shopping; 2.58% of them could not normally communicate with others. 84.53% of the 1487 handicapped victims caused by polio aged 15 or over wholly or partly lost their working ability. We also compared handicapped people's employment rate and the status of marriage with non-handicapped people. Data showed that the employment rate and the number of married handicapped polio victims were remarkably lower then those non-handicapped people.