Mg掺杂CuAlO2电子结构的第一性原理研究

利用基于密度泛函理论的第一性原理方法,研究了CuAlO2晶体电子结构以及替位Mg杂质的特性。结果表明,Mg替代Al原子时形成受主杂质能级,而替代Cu原子时形成施主杂质能级;同时也计算了它们的形成能,发现前者是吸热反应,而后者是放热反应。另外,比较Mg替代Al与Mg替代Cu掺杂前后计算结果,发现前者费米能级变化不是很明显;而后者掺杂后费米能级明显向导带底移动。研究表明掺杂可改变CuAlO2的导电类型和电导强弱,此结果对实验具有很好的参考价值。     

Concentric-ring structures in an atmospheric pressure helium dielectric barrier discharge

This paper performs a numerical simulation of concentric-ring discharge structures within the scope of a two-dimensional diffusion--drift model at atmospheric pressure between two parallel circular electrodes covered with thin dielectric layers. With a relative high frequency the discharge structures present different appearances of ring structures within different radii in time due to the evolvement of the filaments. The spontaneous electron density distributions help understanding the formation and development of self-organized discharge structures. During a cycle the electron avalanches are triggered by the electric field strengthened by the feeding voltage and the residual charged particles on the barrier surface deposited in the previous discharges. The accumulation of charges is shown to play a dominant role in the generation and annihilation of the discharge structures. Besides, the rings split and unify to bring and annihilate rings which form a new discharge structure.     

Stationary states of crystal growth in three dimensions

A new Markov process describing crystal growth in three dimensions is introduced. States of the process are configurations of the crystal surface, which has a terrace-edge-kink structure. The states are continuous along edges but discrete across edges, in accordance with the very different rates for the two types of captures of particles. Stationary distributions, describing steady crystal growth, are found in general. To our knowledge, these are the first examples of stationary distributions for layered crystal growth in three dimensions. The steady growth rate and other quantities are obtained explicitly for two interacting edges. For many interacting edges, growth behavior is determined (a) in various asymptotic regimes including thermodynamic limits, (b) via simulations, and (c) using series (cluster) expansions in the slope of the surface, the first three coefficients being computed. The theoretical growth rates show a marked dependence on surface dimensions. This may contribute to the size dependence and dispersion in the observed growth rate of small crystals.     

Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors

According to density functional theory （DFT） using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy （Vo） in a （Ti,Co）06 distorted octahedron on the spin density and magnetic properties of Co-doped rutile Ti02 dilute magnetic semiconductors. Our calculations suggest that the Vo location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the Vo is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6（t3g↑, t23g ↓） without any magnetic moment. However, if the Vo is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of Vo. Some positive spin polarization is induced around the adjacent O ions.     

Bi，Sb及稀土元素对AZ91镁合金高温性能影响机理研究

利用大角重位点阵概念建立了AZ91镁合金基体(α相)和镁［0001］对称倾斜晶界原子结构模型,应用实空间的连分数方法计算了体系的结构能,环境敏感镶嵌能以及相互作用能.结果发现,在镁合金基体中,Al和稀土形成团簇时比较稳定,Al,Bi或Sb与稀土形成团簇时不稳定.Bi或Sb和稀土元素同时存在于AZ91镁合金中时,一方面Bi或Sb将可与RE结合形成RE₂Bi(RE₂Sb)或RE-Bi(RE-Sb)化合物弥散分布于晶界,另一方面镁合金基体中会形成Al_{11关键词： 电子理论 晶界偏聚 合金元素 高温性能}     

Computer Simulation of a 3-D Sensing System with Structured Illumination

A computer simulation system of three-dimensional sensing with structured illumination is presented. It includes the generation of deformed fringe patterns from 3-D shapes and the reconstruction of 3-D shapes, conversely. Some experimental results of the deformed fringe pattern and the reconstructed object shapes are presented. We have also discussed the effect of some major system parameters on the measurement results and considered how to correct these parameters according to the measurement result of the standard plane. Using this simulation system, the major system parameters: environmental conditions, measurement accuracy and algorithm evaluation of the 3-D shape measurement system based on PMP, FTP, SPM, etc., can be researched. © 1997 Elsevier Science Ltd. All rights reserved.     

无序双层六角氮化硼量子薄膜的电子性质

基于安德森紧束缚模型,本文研究了无序双层六角氮化硼量子薄膜的电子性质. 数值计算结果表明在双层都无序掺杂的情况下,六角氮化硼量子薄膜的电子是局域的, 其表现为绝缘体性质;而对于单层掺杂(无论是氮原子还是硼原子)的双层六角氮化硼量子薄膜, 在能谱的带尾出现了持续的迁移率边.这就说明在单层掺杂的双层六角氮化硼量子薄膜中产生了 金属绝缘体转变.这一结果证实了有序-无序分区掺杂的理论模型,为理解及调控双层六角氮化硼量子薄膜 的电子性质提供了有益的理论指导.     

光锥导光装置耦合效率分析与测试

介绍了光锥导光装置的优势,分析了影响光锥导光装置耦合效率的主要因素,得出了影响光锥导光装置耦合效率的理论模型误差曲线。以光锥端面反射损耗及光纤辐射损耗为主要误差源,测试了光锥导光装置的耦合效率及误差对耦合效率的影响;采用分光比标定的方法测量导光装置的耦合效率,消除了由于激光器输出能量变化给试验中脉冲能量测量环节带来的影响;根据试验测量数据,拟合出误差对耦合效率的影响曲线,通过与理论误差曲线进行对比,验证了理论模型的正确性,同时测得该耦合装置的耦合效率为70．26％。在激光束的入射角度误差〈5°,且在光纤耐受弯折允许范围内甩动光纤的情况下,总误差对耦合效率的影响〈10％,满足实际工程误差的允许范围。该耦合装置已经应用到实际工程中。     

扫描环形光斑激光束优化研究

激光束的形状和能量分布限定了激光的应用范围,为满足不同的激光加工需要,必须对激光束进行变换。针对实验室用CO2激光器在热处理方面的应用,提出了激光扫描环形光斑光束优化法。基于温度场叠加原理建立了扫描环形光斑温度场的数学模型,模拟其温度场,可得到其温度分布特性;通过实验研究,分析了聚焦光斑与扫描环形光斑在激光淬火中对材料的热作用效果。结果表明,扫描环形光斑能改善激光热处理硬化层分布。理论和实验研究表明,激光扫描环形光斑技术可以实现激光热处理光束的优化,有一定的应用前景。     

Analyses of Lattice Traffic Flow Model on a Gradient Highway

The optimal current difference lattice hydrodynamic model is extended to investigate the traffic flow dynamics on a unidirectional single lane gradient highway. The effect of slope on uphill/downhill highway is examined through linear stability analysis and shown that the slope significantly affects the stability region on the phase diagram.Using nonlinear stability analysis, the Burgers, Korteweg-deVries(KdV) and modified Korteweg-deVries(mKdV) equations are derived in stable, metastable and unstable region, respectively. The effect of reaction coefficient is examined and concluded that it plays an important role in suppressing the traffic jams on a gradient highway. The theoretical findings have been verified through numerical simulation which confirm that the slope on a gradient highway significantly influence the traffic dynamics and traffic jam can be suppressed efficiently by considering the optimal current difference effect in the new lattice model.