Interaction of Au nanowires with impurities

We report the results of our first-principles studies of the interaction between an infinite monoatomic gold nanowire and a carbon-monoxide molecule. We show that the gold monoatomic nanowire is capable of absorbing the CO molecule at the distances of about 1.8 ? and forms a bond with the carbon atom. Further, we find that dissociation of the CO molecule as the source of gold nanowire contamination with carbon, which is widely discussed in literature as the possible reason for the striking stability of gold nanowires under stretching, is thermodynamically unfavored.     

高纯锗中浅受主的光热电离光谱

在液氦温度附近, 运用傅里叶变换光谱以及与之相连的磁光光谱系统, 对室温电阻率约为50Ω·cm的p型高纯锗样品进行了高灵敏度的光热电离光谱的研究.从实验上确定了高纯锗样品中浅杂质光热电离的最佳温度范围, 在该温度范围内测量了样品的光热电离光谱, 指出该样品中主要杂质为浅受主硼与铝. 对杂质谱线发生分裂的两种原因, 补偿性杂质导致的快速复合以及随机应力等, 进行了分析讨论.     

磁场下合成Fe3O4粉体的隧道磁阻

通过在半金属Fe₃O₄合成过程中外加磁场的方法，改变样品粒子的表面结晶状态和晶格缺陷，研究了由此引起的Fe₃O₄输运性质的变化.合成的Fe₃O₄粉体的主要导电机理均为自旋极化隧穿和高阶跃迁电导，电阻随温度升高成指数降低，电阻与电压显示了非线形相关性，磁阻与磁场的关系为蝴蝶形，是典型的隧道磁阻特征.与没有外加磁场时合成的样品比较，外加磁场合成的样品显示了更低的电阻和更高的磁阻.     

The structure of blocks

In this paper, we focus on the structure of p-blocks with defect group satisfying some special condition. These special conditions include: two elements of the defect group are conjugate to each other in defect D if and only if they are conjugate to each other in G; the number of conjugacy classes whose p-part is contained in P by conjugacy is not larger than ∣P∣     

The Design and Implementation of Usable ODE Software

In the last decade it has become standard for students and researchers to be introduced to state-of-the-art numerical software through a problem solving environment (PSE) rather than through the use of scientific libraries callable from a high level language such as Fortran or C. In this paper we will identify the constraints and implications that this imposes on the ODE software we investigate and develop. In particular, the way a numerical solution is displayed and viewed by a user dictates that new measures of performance and quality must be adopted. We will use the MATLAB environment and ODE software for initial value problems, boundary value problems and delay problems to illustrate the issues that arise and the progress that has been made. One of the major implications is the expectation that accurate approximations at off-mesh points must be provided. Traditional numerical methods for ODEs have produced approximations to the underlying solution on an associated discrete, adaptively chosen mesh. In recent years it has become common for the ODE software to also deliver approximations at off-mesh values of the independent variable. Such a feature can be extremely valuable in applications and leads to new measures of quality and performance which are more meaningful to users and more consistently interpreted and implemented in contemporary ODE software. Numerical examples of the robust and reliable behaviour of such software will be presented and the cost/reliability trade-offs that arise will be quantified.     

Perturbations in the Spectra of the Rydberg Series of a Silver Atom

The main series of a silver atom with n = 5–70 are investigated. Perturbations of the np ² P _1/2,3/2 states with n = 10 and 17 caused by interaction with the selfionization 4d5s5p ⁴ P _1/2,3/2 states are detected. Energies of the selfionization states are determined.     

Effect of microstructure on the coercivity of HDDR Nd-Fe-B permanent magnetic alloy

The effect of the grain boundary microstructure on the anisotropy and coercivity was investigated in an HDDR Nd-Fe-B permanent magnetic alloy. Considering the special microstructure of its magnetic powder grain, an anisotropic theoretical model influenced simultaneously by the structure defect at the grain boundary and the exchange coupling interaction was put forward. The variations of the structure defect factors based on the nucleation and pinning mechanism with 2r ₀/lex (where r ₀ and lex are the defect thickness and the length of exchange coupling, respectively) were calculated. The results show that the coercivity mechanism of an HDDR Nd-Fe-B permanent magnetic alloy is greatly related to its microstructure defect at the grain boundary. For a fixed lex, when 2r ₀/lex < 1.67, the coercivity is controlled by the pinning mechanism; when 2r ₀/lex > 1.67, it is determined by the nucleation mechanism. The coercivity reaches the maximum when 2r ₀/lex = 1.67. The calculation result is consistent well with the experimental result given by Morimoto et al. Supported by the National Natural Science Foundation of China (Grant No. 50671055)     

Localized defects in classical one-dimensional models

Several aspects of localized defects in the Frenkel-Kontorova, classicalXY chain and analogous models with a finite range of interactions are discussed from a general point of view. Precise definitions are given for defect phase shifts (charges) and for creation, pinning, and interaction energies. Corresponding definitions are also provided for interfaces (localized regions separating two phases). For the nearest-neighbor Frenkel-Kontorova model, the various defect energies are related to areas enclosed by contours joining heteroclinic points of the area-preserving map generated by the conditions of mechanical equilibrium.     

高功率激光反射镜的几个关键技术

 分析了制作高功率连续激光反射镜材料的热性能、缺陷及其加工工艺, 提出了制作高功率激光反射镜应考虑的几个关键问题: 反射镜材料的综合热性能比值S, 材料的微观结构、缺陷的大小和晶向的选择, 以及加工工艺的设计。并介绍了实验结果。     

Defect structure and migration in Fe3O4

We present the results of a computer simulation study of the defect formation and migration energies in Fe₃O₄. Calculated Frenkel and Schottky energies are found to be similar in magnitude and both are considerably reduced by screening due to electron redistribution around the charged-defect species. The calculations also suggest that cation diffusion is mainly effected by a colinear interstitialcy mechanism at low P_o2 and by a simple octahedral vacancy mechanism at higher P_o2.