钨中不同构型的双自间隙原子扩散行为研究

钨作为一种重要的核材料,在辐射环境下的微观演化行为与自间隙原子缺陷的扩散行为密切相关.研究不同构型自间隙原子的扩散行为有助于全面理解材料的微观演化过程.本文采用分子动力学方法重点考察了钨中具有不同构型的双自间隙原子随温度变化的扩散行为.结果表明:彼此互为最近邻的111双自间隙原子,随着温度的升高,从一维扩散演变成三维扩散,在111方向保持稳定的最近邻结构;次近邻111双自间隙原子在一定温度范围内沿111方向一维扩散,当温度高于600 K将解离成两个独立运动的自间隙原子;而三近邻结构在温度高于300 K就将解离.非平行结构的双自间隙原子在一定温度范围内形成固着性结构,几乎不移动,但在温度高于1000 K时将转化成移动性缺陷.通过将微动弹性带算法获得的自间隙原子迁移能与阿伦尼乌斯关系拟合的结果进行对比,表明了钨中单自间隙原子和双自间隙原子的扩散系数随温度的变化规律不适于用阿伦尼乌斯关系来描述,而线性关系则能合理地描述这一规律.     

Cu3Au中空位及其迁移机制的计算机模拟

采用Finnis-Sinclair类型的多体势模型,用分子动力学方法对L1_2型有序金属间化合物Cu_3Au中的单、双空位进行了计算机模拟研究.选取了空位的三种可能的迁移方式,计算了单、双空位的迁移激活能.这三种迁移方式是:最近邻空位跳跃、一组由相关的六步最近邻跳跃构成的空位循环运动和次近邻空位跳跃.计算了单空位的形成能和双空位的结合能.讨论了对扩散起主要作用的微观机制.所得计算结果与实验值符合得很好. 关键词：     

镶嵌正方晶格上Ising模型的近似解

采用格点自旋消约方法,将具有最近邻和次近邻耦合作用的镶嵌正方Ising晶格变换成等效的具有最近邻、次近邻和四体耦合作用的正方Ising晶格,得到系统近似解的临界点在K′C=0.4406868.结果表明:在相变点最近邻耦合作用K1和次近邻耦合作用K2之间满足一定关系.如果只计及镶嵌正方Ising晶格的最近邻耦合作用K1,则其严格解的临界点在K1C=0.7635.由此可以推断在正方格点间安放两个自旋的双镶嵌正方Ising晶格,在只计及最近邻耦合作用情况下,也是严格可解的.     

镶嵌正方晶格上具有次近邻耦合作用Ising模型的临界性质

采用部分格点自旋消约变换,将镶嵌正方晶格上具有最近邻耦合作用K1和次近邻耦合作用K2的Ising模型变换成等效的具有最近邻、次近邻和四体耦合作用的正方Ising晶格.发现系统的临界点在(K1C,K2C)=(0.5125,0.2134),由此决定系统的临界温度,幷讨论了系统的普适性.     

含复杂近邻的二维正方格子键渗流的蒙特卡罗模拟

基于高效的单团簇生长算法,采用蒙特卡罗方法模拟了考虑最近邻、次近邻,直至第五近邻格点的二维正方格子的键渗流.计算得到了二十余种格点模型高精度的键渗流阈值,并深入探讨了渗流阈值p_c与格点结构之间的关联.通过引入参数ξ=∑_i z_ir2~2/i(其中z_i和r_i分别为第i近邻格点的配位数及到中心格点的距离)来消除“简并”,研究发现p_c随ξ的变化较好地满足幂律关系p_c∝ξ^-γ,数值拟合得γ≈1.     

优化车流的交通流格子模型

在一维交通流格子模型的基础上，分别提出考虑最近邻车和次近邻车以及考虑前、后近邻车相互作用进行车流优化的一维交通流格子模型.应用线性稳定性理论和非线性理论进行分析，得出车流的稳定性条件，并导出了描述交通阻塞相变的mKdV方程.用数值模拟验证了mKdV方程的解，数值模拟结果表明考虑最近邻车和次近邻车的优化车流能够增强车流稳定性，而考虑前、后近邻车的优化车流将使稳定性减小. 关键词： 交通流 交通相变 稳定判据 mKdV方程     

非近邻跳跃对扶手椅型石墨烯纳米带电子结构的影响

根据π电子的紧束缚模型,将电子的次近邻和第三近邻跳跃能考虑在内,得到扶手椅型石墨烯纳米带（AGRNs）能带结构的解析解.讨论了由次近邻和第三近邻电子跳跃引起的能带和能隙变化,发现次近邻和第三近邻跳跃分别对带隙产生增大和减小的影响. 比较了边界弛豫与非近邻跳跃之间的互相竞争关系. 当纳米带的宽度n为奇数时,二维石墨面的紧束缚模型中所固有的van Hove奇异性表现为AGRNs中的无色散带. 当AGRNs宽度增加时,能谱趋向于二维石墨烯时的能谱结构. 关键词： 扶手椅型石墨烯纳米带 非近邻跳跃 边界弛豫 电子结构     

用Monte-Carlo方法计算L12结构的有序度

本文应用Monte-Carlo统计物理计算方法,计算了L1₂结构有序度随温度的变化。计算中考虑了最近邻有序相互作用J₁和次近邻有序相互作用J₂=0,-0.3J₁,0.3J₁三种情况。计算结果显示存在有序无序一级相变,临界温度T_c与准化学方法等理论结果相符,同时发现次近邻有序相互作用J₂敏感地影响到有序无序转变温度T_c,为间隙原子对L1₂结构金属间化合物塑性的作用提供了一种可能的解释。 关键词：     

CO和O_2分子与TiO_2(110)表面负载Pt单原子的相互作用（英文）

Pt单原子在低温CO氧化反应中具有很高的催化活性.利用扫描隧道显微术与密度泛函理论,研究了Pt单原子在还原性TiO_2(110)表面的吸附行为及其与CO和O_2分子的相互作用.研究发现在80 K低温下,TiO_2表面的氧空位缺陷是Pt单原子的最优吸附位.将CO和O_2分子分别通入Pt单原子吸附后的TiO_2表面,研究相应的吸附构型.实验表明在低覆盖度下,单个Pt原子会俘获一个CO分子,CO分子同时与表面次近邻的五配位Ti原子(Ti_(5c))成键,进而形成非对称的Pt-CO复合物构型.将样品从80 K升温到100 K后,TiO_2表面的CO分子会迁移到Pt-CO处形成Pt-(CO)_2的复合结构.对于O_2分子,单个Pt原子同样会吸附一个O_2分子,O_2分子也会与最近邻或次近邻的Ti_(5c)原子成键形成两种Pt-0_2构型.这些结果在单分子尺度上揭示了CO和O_2与Pt单原子的相互作用,呈现了CO与O_2反应中的初始状态.     

Fe-Cr-Ni合金中点缺陷形成及相互作用的第一性原理研究

奥氏体不锈钢由于具有良好的力学性能和耐腐蚀性，被广泛应用于核电工业。奥氏体不锈钢受辐照会产生多种点缺陷，进而影响材料力学性能。为了研究304NG奥氏体不锈钢中点缺陷的产生机理，以面心立方Fe-Cr-Ni合金为模型，利用基于密度泛函理论的第一性原理方法研究了多种点缺陷结构的晶格常数，形成能，结合能，扩散迁移及相互作用，并计算了γ-Fe中相应的的性质作为对照.研究结果表明：Fe空位和Fe-Fe <100>哑铃是Fe-Cr-Ni合金中容易形成的点缺陷.基于对这两种点缺陷的迁移能垒分析，发现Fe-Fe <100>哑铃要比空位更易迁移.在Fe-Cr-Ni合金中相邻Fe空位存在吸引作用，会促进孔洞的形成；Fe空位-Fe-Fe <100>哑铃及Fe空位-Fe-Cr <100>哑铃均存在较弱的排斥作用，此外，在第一近邻位置和第二近邻位置的八面体间隙Fe原子都会和空位结合，使体系恢复为完整晶胞.     

Theoretical analysis and simulation of conjugate heights for dual-conjugate AO system in lidar

A multi-conjugate adaptive optics （MCAO） can offer a possibility of widening field of view （FOV） characterized by the isoplanatic angle, and the choose of conjugate height becomes a basic problem for MCAO, which influences the size of iosplanatic angle. Considering the application of lidar, the isoplanatic angle＇s expressions of two deformable mirrors （DMs） MCAO for uplink and downlink are deduced. The effects of conjugate heights for dual-conjugate AO are thoughtfully discussed, and the isoplanatic angles are further analyzed. The results show that the isopanatic angle varies with the conjugate height and reaches the maximum as the conjugate height is at the optimal altitude. Moreover, the optimal conjugate height changes with the propagation distance.     

Quick single-photon detector with many avalanche photo diodes working on the time division

Due to the limit of response speed of the present single-photon detector, the code rate is still too low to come into practical use for the present quantum key distribution (QKD) system.A new idea is put up to design a quick single-photon detector.This quick single-photon detector is composed of a multi-port optic-fiber splitter and many avalanche photo diodes (APDs).Au of the ports with APDs work on the time division and cooperate with a logic discriminating and deciding unit driven by the clock signal.The operation frequency lies on the number N of ports, and can reach N times of the conventional single-photon detector.The single-photon prompt detection can come true for high repetition-rate pulses.The applying of this detector will largely raise the code rate of the QKD, and boost the commercial use.     

Characterization of PolyA and PolyC mismatches by Raman spectroscopy

A.C mismatches are studied by Raman spectral characterization of PolyA, PolyC, and their equimolar complex in solution of 0.14 mol/L Na ,pH7.0.Experimental results show that A·C mismatches occur to be A/B (mainly A) conformers, and unlike Watson-Crick base pairing, this kind of mismatches is stabilized by only one hydrogen bond involving cytosine N4H2 and adenine N7.The formation of A·C complex makes the base stacking interactions much stronger, and conformation of the backbone more ordered, which leads to obvious Raman hypochromic effect with some shifts in corresponding bands.     

Improvement of four-wave mixing-based wavelength conversion efficiency in dispersion shifted fiber by 40-GHz clock pumping

40-GHz clock modulated signal as a pump to improve the efficiency of four-wave mixing (FWM)-based wavelength conversion in a 26.5-km dispersion shifted fiber (DSF) is investigated. The experimental results demonstrate that the conjugated FWM component has higher intensity with the clock pumping than that with the continuous-wave (CW) light pumping. The improvement of FWM-based wavelength conversion efficiency is negligible when the pump power is less than Brillouin threshold. But when the pump power is greater than Brillouin threshold, the improvement becomes significant and increases with the increment of pump power. The improvement can increase up to 9 dB if pump power reaches 17 dBm.     

Multi-pulse operation of a Kerr-lens mode-locked femtosecond laser

Our experimental results show that the presence of a proper amount of negative group velocity dispersion is essential to multi-pulse operation of a Kerr-lens mode-locked femtosecond laser. We demonstrate that the pulse separations and the number of pulses contained within a cavity round trip are strongly dependent on the initial perturbations. The results allow us to get a better understanding on the influences of the convoluted self-phase modulation and intra-cavity dispersions on the stable multi-pulse oscillation in a Kerr-lens mode-locked femtosecond laser.     

Propagation of Helmholtz-Gauss beams in weak turbulent atmosphere

Based on the Rytov approximation of light propagation in weak turbulent atmosphere,the closed-form expressions of field and average irradiance of each one of the four fundamental families of Helmholtz-Gauss (HzG)beams:cosine-Gauss beams,stationary Mathieu-Gauss beams,stationary parabolic-Gauss beams,and Bessel-Gauss beams,which are propagating in weak turbulent atmosphere,are obtained.The results show that the field and average irradiance can be written as the product of four factors:complex amplitude depending on the z-coordinate only,a Ganssian beam.a factor of complex phase perturbation induced by atmospheric turbulence,and a complex scaled version of the transverse shape of the non-diffracting beam.The effect of weak atmospheric turbulence on irradiance distribution of the HzG beam can be ignored.     

An effective method for reducing speckle noise in digital holography

An effective method for reducing the speckle noise in digital holography is proposed in this paper.Different from the methods based on classical filtering technique,it utilizes the multiple holograms which are generated by rotating the illuminating light continuously.The intensity images reconstructed by a series of holograms generated by rotating the illuminating light possess different speckle patterns.Hence by properly averaging the reconstructed intensity fields,the speckle noises can be reduced greatly.Experimental results show that the proposed method is simple and effective to reduce speckle noise in digital holography.     

Influence of purity of HfO2 on reflectance of ultraviolet multilayer

The impurities in two kinds of HfO2 materials and in their corresponding single layer thin films were determined through glow discharge mass spectrum technology and secondary ion mass spectrometry(SIMS) equipment respectively.It was found that ZrO2 was the main impurity in the two kinds of HfO2 either in the original HfO2 materials or in the electron beam deposited films.In addition,the difference of Zr content in the two kinds of HfO2 single laver films was much laxger than that of the other impurities such as Ti and Fe.which showed that it was just ZrO2 that made the difference between the optical performance of the film products including the two kinds of HfO2.With these two kinds of HfO2 and the same kind of SiO2.we deposited HfO2/SiO2 multilayer reflective coatings at the wavelength of 266 nm.Experimental results showed that the reflectances of these two mirrors were about 99.85% and 99.15% respectively,which agreed well with the designed results what were based on the optical constants obtained from the corresponding single layer thin films.     

Speech enhancement by array crosstalk resistant ANC and spectrum subtraction

Microphone array-based speech enhancement has great importance for speech communications and speech recognition. To reduce the aperture of the microphone array and to increase the effect of the speech enhancement will greatly broaden the application areas of the microphone array. An array crosstalk resistant adaptive noise cancellation method is therefore presented. And then an improved spectral subtraction algorithm is further cascaded to obtain better enhancement results. Theoretic analysis and experiments indicate that the proposed scheme needs only a very small microphone array while it simultaneously achieves a higher SNR improvement. Besides, the proposed scheme can be used in many noisy environments and is easy for real-time implementation.