第一性原理研究硫化镉高压相变及其电子结构与弹性性质

采用第一性原理研究了CdS的六方纤锌矿(WZ), 立方闪锌矿(ZB) 和岩盐矿(RS)相在高压条件下的相稳定性、 相变点、电子结构以及弹性性能.WZ相与RS 相可以在相应的压强范围内稳定存在, 而ZB相不能稳定存在.压强大于2.18 GPa时, WZ相向RS相发生金属化相变.WZ相中S原子电负性大于Cd, 且电负性差值小于1.7, CdS的WZ相为共价晶体.高压作用下, S原子半径被强烈压缩, 有效核电荷增加, 对层外电子吸引能力提高, 电负性急剧增大, 导致S与Cd的电负性差值大于1.7, CdS的RS相以离子晶体存在. WZ相的C₄₄随压强增加呈下降趋势, 导致WZ相力学不稳定, 并向RS相转变.当压强大于2.18 GPa时, RS相C₁₁, C₁₂随压强增加而增大, 并且C₄₄保持稳定, 说明RS相具有良好的高压稳定性与力学性能. 关键词： 第一性原理 相变 电子结构 弹性性质     

Negative slope of resistivity–temperature curve and positive magnetoresistance in antiperovskite ZnCNi3−x Mn x (1.15≤x≤1.5)

In antiperovskite intermetallics ZnCNi_3?x Mn _x , the negative slope coefficient (NSC) dρ/dT of resistivity–temperature curves is observed when x=1.15,1.25,1.4,1.5. The sample with x=1.25 shows a semiconductor-like behavior in the whole temperature range of 15–290 K. By study of the magnetization, magnetoresistance, and low-temperature X-ray diffraction, it is found that Mn dopant significantly affects the physical properties of ZnCNi_3?x Mn _x by changing both the carrier density and the magnetism. The origin of the NSC dρ/dT can be ascribed to the change of hole-like carrier density, which is adjusted by Mn content. The existence of hole-like carriers can be understood rationally by the two-band model. The change of sign of magnetoresistance from positive to negative has been observed in ZnCNi_3?x Mn _x with the change of Mn content, which could be ascribed to the competition between the contribution from field-induced suppression of the thermally excited ferromagnetic spin fluctuations and the Lorentz contribution. When Mn content is low, the Lorentz contribution dominates the sign of magnetoresistance. On the other hand, when Mn content is high, the contribution from field-induced suppression of the thermally excited ferromagnetic spin fluctuations dominates the sign of magnetoresistance.     

两种测定果汁中钾磷含量方法的比较与分析

采用微波消解-等离子体发射光谱法同时测定果汁中K、P含量,优化了实验所需的各种条件。与国家标准方法湿法消解-分光光度法的测定结果作了实验比较,结果表明本实验方法更简单、高效,节省了样品的前处理时间,减小了最终结果的误差。该法灵敏度高、线性范围宽、加标回收率高,结果令人满意。     

真空中铝单丝电爆炸的实验研究

开展了铝单丝在负极性电流脉冲作用下电爆炸特性的研究.利用皮秒激光探针,搭建了阴影、纹影和干涉的光学诊断平台,得到了不镀膜铝丝典型的能量沉积过程,在电压崩溃时刻其沉积能量为2.4 eV/atom.为了增加金属丝内的沉积能量,开展了相同电参数及金属丝尺寸下的镀膜铝丝电爆炸实验,其沉积能量可达到5 eV/atom,实现了在电压崩溃之前铝丝完全气化(完全气化所需能量为4 eV/atom).阴影图像展示了高密度丝核区域的膨胀过程,不镀膜铝丝平均膨胀速度为2.2 km/s,而镀膜铝丝因为沉积能量大,其膨胀速度约为不镀膜铝丝的2.3倍,高密度区域膨胀速度为5 km/s.由于阴影不能反映低密度等离子体的膨胀,开展了平行双丝实验,通过测量自发光辐射,估算了低密度等离子体的膨胀速度.利用条纹相机拍摄了不镀膜铝丝电爆炸过程中自发光区域的图像.纹影图像清晰地展示了不镀膜铝丝在电爆炸过程中形成的核冕结构,而镀膜铝丝电爆炸过程中核冕结构得到了一定程度的抑制.从干涉图像计算了相移,在轴对称假设下对相移进行阿贝尔逆变换,重构了三维的铝原子数密度分布.     

介质壁加速腔加速结构优化

为了在介质壁加速器中增大轴向加速电场, 提高加速梯度的同时抑制径向电场对束包络的扩张, 提出了在每个加速电极上添加金属栅网结构。采用基于粒子云网格方法的电磁粒子模拟软件对不加栅网与添加栅网的电极结构进行了数值仿真, 分析了不同结构下加速管道中的电场分布和束包络变化。通过实验对比了两种不同结构下经过相同的加速长度获得的粒子能量。结果表明:添加金属栅网结构相对于不加栅网的金属小孔式结构, 轴向加速电场强度提高20%, 同时径向电场得到有效抑制;栅网结构下, 被加速的粒子束在自由漂移空间中的径向发散基本得到抑制;在相同的加速长度下加速H3+粒子, 栅网结构得到的能量增益提高了一倍。     

A novel carbon source coated on C-LiFePO<Subscript>4</Subscript> as a cathode material for lithium-ion batteries

The poor electronic conductivity and low lithium-ion diffusion are the two major obstacles to the largely commercial application of LiFePO₄ cathode material in power batteries. In order to improve the defects of LiFePO₄, a novel carbon source polyacrylonitrile (PAN), which would form the hierarchical porous structure after carbonization, is fabricated and used. This work comes up with a simple and facile carbothermal reduction method to prepare porous-carbon-coated LiFePO₄ (C-LiFePO₄-PC) composite and to study the effect of carbon-coated temperature on ameliorating the electrochemical performance. The obtained C-LiFePO₄-PC composite shows a high initial discharge capacity of 164.1 mA h g^?1 at 0.1 C and good cycling stability as well as excellent rate capacity (49.0 mA h g^?1 at 50 C). The most possible factors that improve the electrochemical performance could be related to the enhancement of electronic conductivity and the existence of porous carbon layers. In a word, the C-LiFePO₄-PC material would become an excellent candidate for application in the fields of lithium-ion batteries.     

相对主元分析在船舶机舱监控系统的应用

目前船员对于船舶状况、航行状态等的判断主要还是依靠经验,难免会出现不恰当的决策,造成不必要的人力、财力的损失;针对这一问题提出并开发了一套融入相对主元分析船舶机舱监控系统;该系统除了具有常规机舱监控系统功能外,还能实现故障监测功能;协助管理人员进行系统故障的分析,从而更好地保证船舶航行的安全与效率,减少人为误操作带来的事故问题;增强了船舶监控系统的功能,大大提高了人员的工作效率减轻了人员的劳动强度;其设计满足船级社的定期无人机舱值守操作,为机舱监控系统的设计提供了一种新的思路。     

A Low Order Nonconforming Mixed Finite Element Method for Non-Stationary Incompressible Magnetohydrodynamics System

A low order nonconforming mixed finite element method (FEM) is established for the fully coupled non-stationary incompressible magnetohydrodynamics (MHD) problem in a bounded domain in 3D. The lowest order finite elements on tetrahedra or hexahedra are chosen to approximate the pressure, the velocity field and the magnetic field, in which the hydrodynamic unknowns are approximated by inf-sup stable finite element pairs and the magnetic field by $H^1(\Omega)$-conforming finite elements, respectively. The existence and uniqueness of the approximate solutions are shown. Optimal order error estimates of $L^2(H^1)$-norm for the velocity field, $L^2(L^2)$-norm for the pressure and the broken $L^2(H^1)$-norm for the magnetic field are derived.     

ULTRAHIGH DATA DENSITY STORAGE WITH SCANNING TUNNELING MICROSCOPY

Ultrahigh density data storage devices made by scanning probe techniques based on various recording media and their corresponding recording mechanisms, have attracted much attention recently, since they ensure a high data density in a non-volatile, erasable form in some kinds of ways. It is of particular interest to employ organic polymers with novel functional properties within a single molecule (or a single molecular complex) for fabricating electronic devices on a single molecular scale. Here, it is reported that a new process for ultrahigh density and erasable data storage, namely, molecular bistability on an organic charge transfer complex of 3-nitrobenzal malononitrile and 1,4-phenylenediamine (NBMN-pDA) switched by a scanning tunneling microscope (STM). Data density exceeds 10¹³ bits/cm² with a writing time per bit of ～1μs. Current-voltage (I/V) measurements before and after the voltage pulse from the STM tip, together with optical absorption spectroscopy and macroscopic four-probe I/V measurements demonstrate that the writing mechanism is conductance transition in the organic complex. This mechanism offers an attractive combination of ultrahigh data density coupled with high speed. The ultimate bit density achievable appears to be limited only by the size of the organic complex, which is less than 1nm in our case, corresponding to 10¹⁴ bits/cm². We believe that provided the lifetime can be improved, molecular bistability may represent a practical route for ultrahigh density data storage devices.