无铅四方相钙钛矿短周期超晶格压电效应机理研究

超晶格压电行为与内部正离子之间的内在联系尚缺乏相关的研究.本文基于密度泛函理论的第一性原理方法,研究了三种无铅四方相钙钛矿铁电超晶格(BaTiO_3/SrTiO_3,KNbO_3/KTaO_3和BaTiO_3/KNbO_3)中A,B位正离子对整体的极化和压电贡献.通过计算超晶格不同轴向应变条件下原子结构和Born有效电荷,获得了超晶格和各个正离子的极化值和压电系数.结果表明,在轴向压缩应变条件下(-0.15—0 A),无铅超晶格中的正离子位移D(A)和D(B)受到抑制,在拉应变时位移才显著增大,因此极化和压电行为不明显.在轴向拉伸应变作用下(0—0.15 A),无铅超晶格中各原子的极化贡献显著增大,特别是B位原子Ti,Nb和Ta的极化贡献使得总的极化强度也显著提高,并当拉应变达到一定值,超晶格才会出现明显的压电行为.无铅超晶格的极化和压电行为主要由B位正离子贡献.     

外延压应变对BaTiO$lt;sub$gt;3$lt;/sub$gt;铁电体抗辐射性能影响的分子动力学研究

采用基于壳模型的分子动力学模拟方法, 研究了存在外延压应变时BaTiO₃铁电体的辐射位移效应, 以O原子作为初冲原子(primary knock-on atom, PKA), 能量为1 keV, 方向为[001], 分别计算了外延压应变为0, 0.4%, 0.8%, 1.2%, 1.6%, 2.0%时体系的缺陷数量、分布, 以及辐射前后的极化强度, 比较了压应变为2%以及无应变下损伤区域、缺陷离位距离和反向外电场下PKA的迁移距离. 结果表明, 随外延压应变增加体系极化近似线性增加, 辐射后极化降低幅度降低、缺陷产生的数量有所减小, 2% 压应变存在时缺陷原子的离位距离、PKA在反向外电场作用下的迁移距离和损伤区域都小于无应变的情况, 说明外延压应变的存在对辐射造成的晶格损伤具有抑制作用, 对辐射损伤具有改善作用, 可以通过引入外延压应变来调控BaTiO₃的辐射损伤. 关键词： 应变 3')" href="#">BaTiO₃ 辐射损伤 分子动力学模拟     

铁电体中极化长程涨落的光子关联谱实验研究

从极化团簇的随机涨落出发, 利用维纳过程模型, 推导了铁电体中极化长程涨落的弛豫规律以及光强自相关函数所可能的表现形式. 阐述了微观极化团簇的弛豫过程与宏观测量弛豫规律之间的联系. 通过对原有氦氖激光光子关联谱实验装置进行改进, 观测了BaTiO₃和0.71Pb(Mg_1/3Nb_2/3)O₃-0.29PbTiO₃单晶中极化团簇长程涨落在居里点和立方到四方相变点附近的弛豫过程. 在BaTiO₃中发现极化团簇长程涨落在居里点之上4 K存在双弛豫现象, 此现象与其有序无序相变机理相联系. 在Pb(Mg_1/3Nb_2/3)O₃-0.29PbTiO₃中发现极化团簇长程涨落在相变点两侧都存在双弛豫现象. 利用推导的理论结果很好地拟合了实验结果并提取了极化团簇长程涨落的弛豫时间. 两种样品中极化团簇长程涨落的弛豫时间都在相变点出现突变, 并呈现临界慢化现象.     

Anisotropic conical scattering in photorefractive BaTiO3: diffraction efficiency measurements

The simultaneous presence of beam fanning and anisotropic conical scattering hinders the exact measurements on anisotropic conical diffraction. In this paper, a method is described for the measurement of diffraction efficiency of the gratings responsible for anisotropic conical scattering in a photorefractive BaTiO₃ crystal. Dependence of diffraction efficiency on the angle of incidence of the incident beam and the build-up processes of beam fanning and anisotropic scattering have been studied.     

TRANSVERSE MODULATION OF BEAM PROFILES IN PUMP-PROBE CONFIGURATIONS WITH BaTiO3:Ce

Transverse spatial modulation of beam profiles for a probe beam counterpropagating to a pump beam in a 45°-cut BaTiO₃:Ce crystal with an externally applied electric field is studied numerically studied. For the case that the direct ion of the external field makes an angle of 45° with the c-axis of the crystal, the probe beam, which propagates in the direction perpendicular to the external field and has a waist wider than that of the pump beam, can acquire deep spatial modulation. In contrast, the pump beam shows no spatial modulation but diffracts only. For the case the external field is directed opposite to the direction mentioned above, the probe beam shows much stronger spatial modulation as compared to the pump.     

Electrorheological effects in carbon, barium titanate, and nickel coated with barium titanate suspensions

Effects of the electric field on the rheology, electrorheological (ER) effects, are investigated on carbon, barium titanate (BaTiO₃) and BaTiO₃-coated nickel (BT-Ni) suspensions. Among some electroreological properties, electric field frequency dependence of the induced shear stress (yield stress) observed for three suspensions shows a contrasting behavior. With increase in the electric field frequency, the yield stress decreases above 100 Hz in the carbon suspension, monotonously increases in the BaTiO₃ suspension, and is almost constant in the BT-Ni suspension. The difference in the frequency dependence and magnitude of the yield stress is discussed on the basis of the magnitude and relaxation time of the interfacial polarization and the effect of the particle rotation under the shear flow.     

钛酸钡纳米颗粒铁电性临界尺寸的理论分析

从铁电体的Eular-Lagrange方程出发, 取贝塞尔方程级数解的形式, 得到了钛酸钡陶瓷颗粒的总极化强度表达式, 分析了各系数对总极化强度的影响. 根据总极化强度表达式, 采用MATLAB软件对尺寸在100 nm以下的钛酸钡纳米颗粒的铁电性进行了仿真分析. 结合实际数据探讨了尺寸效应对陶瓷颗粒铁电性的影响, 获得了与实验数据相符的数值解和极小值, 从而预测了钛酸钡纳米颗粒铁电性存在的临界尺寸为6 nm.     

BaTiO3/p-Si异质结的整流特性和光诱导特性的研究

利用脉冲激光沉积法成功制备了BaTiO₃/p-Si异质结, 该异质结在80–300 K 显示出了良好的整流特性和光诱导特性. 开启电压随着温度的升高而逐渐降低. 利用不同频率的光子辐照样品, 观察到明显的光电导效应. 且随着照射光子能量的增大, 结电流也相应变大, 光诱导效应越明显. BaTiO₃薄膜电阻-温度(R-T) 曲线显示氧缺陷条件下BaTiO₃薄膜具有良好的半导体特性. 关键词： 异质结 光诱导效应 3薄膜')" href="#">BaTiO₃薄膜     

A CONTINUOUS COMPOUND FOUR-WAVE MIXING MECHANISM FOR SELF-PUMPED PHASE CONJUGATION IN BaTiO3 CRYSTALS

A continuous compound four-wave mixing mechanism for sell-pumped phase conjugation in photorefractive crystals is presented. The coupled-beam equations of this mechanism are solved numerically when depletion of the forward going beam is neglected. The experiment in a Ce-doped BaTiO₃ crystal is performed, with the stable phase conjugate reflectivity of as much as ≥80%. The curved high output phase conjugate intensity are explained using the numerical results.     

The influence of different fabrication processes on characteristics of excess Bi2O3-doped 0.95 (Na0.5Bi0.5)TiO3–0.05 BaTiO3 ceramics

In this study, we will develop the influences of the excess x wt% (x=0, 1, 2, and 3) Bi₂O₃-doped and the different fabricating process on the sintering and dielectric characteristics of 0.95 (Na_0.5Bi_0.5)TiO₃–0.05 BaTiO₃ ferroelectric ceramics with the aid of SEM and X-ray diffraction patterns, and dielectric–temperature curves. The 0.95 (Na_0.5Bi_0.5)TiO₃–0.05 BaTiO₃+x wt% Bi₂O₃ ceramics are fabricated by two different processes. The first process is that (Na_0.5Bi_0.5)TiO₃ composition is calcined at 850 °C and BaTiO₃ composition is calcined at 1100 °C, then the calcined (Na_0.5Bi_0.5)TiO₃ and BaTiO₃ powders are mixed in according to 0.95 (Na_0.5Bi_0.5)TiO₃–0.05 BaTiO₃+x wt% Bi₂O₃ compositions. The second process is that the raw materials are mixed in accordance to the 0.95 (Na_0.5Bi_0.5)TiO₃–0.05 BaTiO₃+x wt% Bi₂O₃ compositions and then calcining at 900 °C. The sintering process is carried out in air for 2 h from 1120 to 1240 °C. After sintering, the effects of process parameters on the dielectric characteristics will be developed by the dielectric–temperature curves. Dielectric–temperature properties are also investigated at the temperatures of 30–350 °C and at the frequencies of 10 kHz–1 MHz.     

亚声速NH3分子束静电Stark减速的理论研究

本文基于自行研制的第二代(180级)静电Stark减速器, 展开了对NH₃的有效减速与冷却的理论研究. 首先, 计算了NH₃分子在|J=1, K=1>量子态的Stark分裂, 研究了不同的同步相位角下, 减速器中NH₃分子的纵向相空间稳定区域; 接着, 采用Monte-Carlo方法研究了该分子在传统工作模式下的减速效果, 并讨论了该减速模式下多个参数(包括每级损失动能、分子波包末速度和相对减速效率)与同步相位角的依赖关系, 以及减速波包末速度与减速电压的关系, 研究发现: 采用传统的Stark减速模式, 当减速电压为±13 kV、同步相位角φ₀=26.08°时, 即可实现NH₃从280 m/s到6.7 m/s的有效减速, 对应平动动能减少了99.9%, 其波包温度由1.34 K降至80 mK; 最后, 研究了先聚束后减速模式下NH₃分子的减速效果, 以及该减速模式下减速波包末速度与同步相位角的依赖关系, 结果表明: 当减速电压为± 6.5 kV, 采用前15级电极作为聚束电极, 后165级作为减速电极时, 可将NH₃分子波包的中心速度由280 m/s减至20.7 m/s, 平动动能减少了99.4%, 温度由1.34 K降至1.6 mK, 与传统减速模式相比, 冷分子波包温度降低至1/50. 由此可见, 采用180级的传统Stark减速器完全可以实现具有较低Stark势能的NH₃分子的有效减速与冷却, 并获得温度约为1 mK的冷分子波包, 为进一步的实验研究提供了可靠的理论依据.     

多孔钛酸钡陶瓷制备及其增强的压电灵敏性

在压电陶瓷中增加孔洞数量,可以有效改善陶瓷的静水压优值,提高其压电灵敏性.考虑到铅基压电陶瓷对环境和人体的危害,本文以糊精为造孔剂,采用传统固相烧结法制备无铅钛酸钡(BaTiO_3)多孔压电陶瓷.研究烧结温度(1250,1280,1300℃)和糊精含量(5%,10%,15%)对BaTiO_3陶瓷晶体结构、孔隙率以及孔形貌特征的影响,探索孔隙率与BaTiO_3陶瓷介电、压电、声阻抗以及静水压优值等性能之间的相关性.结果表明:所有多孔陶瓷表现出三维贯通的开气孔,尺寸约为1—7μm.烧结温度强烈影响BaTiO_3陶瓷的孔隙率,加入10%低沸点的糊精时,1250℃和1280℃烧结均获得孔隙率高达58%的多孔BaTiO_3陶瓷;然而1300℃烧结,陶瓷孔隙率急速下降到13%.1250℃烧结10%糊精含量的陶瓷表现出高的静水压优值(约8376×10~/(-15)Pa~(-1))和低的声阻抗(约2.84MRrayls(1Rayl=10Pa·s/m)).与1250℃相比,1280℃烧结的陶瓷晶粒之间的结合力明显增强,有利于提高陶瓷的力学强度.这些优异的性能预示着多孔钛酸钡陶瓷在传感器和水听器领域有着潜在的应用前景.     

Transmission characteristics of multilayer films composed of electro-optic and dielectric materials

We describe the theoretical evaluation for the transmission characteristics of multilayer films composed of periodic electro-optic and dielectric materials in a variable electric field. The films are assumed to have cavity-type layer stacking structures, which work as a narrow bandpass filter, and their electro-optic material is uni-axial BaTiO₃, whose electro-optic coefficient r₅₁ is larger than 1300 pm/V. The evaluation indicates that films composed of BaTiO₃ and SiO₂ or MgO function as tunable optical bandpass filters, with a tunable range larger than 6 nm for an electric field of less than 4 V/μm.     

碳分子线C5在激光场中的含时密度泛函理论研究

运用含时密度泛函理论和分子动力学相结合的方法, 研究了C₅分子线在强激光场中的电离激发.研究发现, 当考虑激光强度对C₅分子线激发的影响时, 激光强度越强, 分子吸收的能量越多, 电离也越早, 最终电离的电子也越多, 而且沿激光极化方向的偶极矩的变化及峰值也越大. 关于激光极化方向对C₅分子线激发的影响的研究表明, 当激光极化方向沿着C₅分子线轴向时, 分子的电离大大增强, x方向的激光脉冲仅能激发起x方向的偶极振荡, 而y方向的激光脉冲仅能激发起y方向的偶极振荡, 而且x方向的激光脉冲激发的偶极振荡强. 研究还表明, 当激光极化方向沿着C₅分子线轴向时, 尽管由于电离增强而导致C₅分子线C–C键振动的同步性变差, 但在两种激光极化方向情况下, C₅分子线的振动模式与中性C₅分子线的振动模式相同. 关键词： 含时密度泛函理论 分子动力学 分子电离 碳分子线     

Numerical studies of externally pumped phase conjugation in photorefractive crystals with applied electric fields

In the configuration of four-wave mixing, the output intensity and output phase of the conjugate beam in a photorefractive BaTiO₃:Ce crystal are numerically studied. The fidelity of the conjugate beam is analyzed. When an external electric field is applied to the crystal, the intensity of the conjugate beam can be enhanced, but its phase is no longer exactly conjugate to the input phase. The phase conjugate fidelity is, therefore, reduced.     

电子磁矩对同步辐射频谱的修正

本文从偶极子辐射场的Heaviside-Feynman表达式出发, 用经典的电动力学方法推导了考虑内禀磁矩影响后的相对论电子辐射频谱分布的表达式, 并对做匀速圆周运动的极端相对论性电子的同步辐射, 计算了两个偏振方向上的考虑磁矩修正后的辐射谱. 计算结果表明对于特征频率为ω_c的同步辐射, 如果ħω_c≥10 keV, 内禀磁矩对辐射的修正是可观的. 通过同步辐射的内禀磁矩修正, 本文讨论了电子束极化度与辐射场偏振度的依赖关系, 并基于此关系提出一种测量电子束极化度的新方法. 关键词： 同步辐射 电子内禀磁矩 同步辐射偏振度 束流极化度     

One — dimensional laser beam steering using frequency detuning in two — wave mixing with a BaTiO3 crystal

We demonstrate a method of one-dimensional laser beam deflection using frequency detuning in two-wave mixing. Energy exchange between the interfering beams in a photo-refractive BaTiO₃ crystal has been used for deflection of a pump beam into predetermined probe beam directions. A one-dimensional array of several beams is generated from a single probe beam, employing a piezo-mirror and beam splitter combination. Probe beams so produced are detuned by exciting the piezo-mirror with a periodic near-saw-tooth voltage so as to produce running fringes. However, stable holographic gratings are recorded by matching the frequency of the probe beam with that of a pump beam reflected from another vibrating piezo-mirror, thereby controlling the direction of beam deflection.     

Minimum structure of high-harmonic spectrafrom aligned O2 and N2 molecules

We experimentally investigated the high-order harmonic generation (HHG) from aligned O₂ and N₂ molecules in a linearly polarized laser field, and presented the dependence of the harmonic spectrum on the driving laser intensity and molecular alignment angle. The minimum position of HHG of O₂ varies with changing the laser intensity, which is caused by multi-orbital interference. However, the location of the observed minimum structure in N₂ harmonic spectrum remained unchanged upon changing the laser intensity. The mechanism of the spectral minimum for N₂ case is regarded as a Cooper-like minimum in HHG associated with the molecular electronic structure. This work indicates that harmonic spectroscopy can effectively uncover information about molecular structure and electron dynamics.     

The sticking and dissociation of NH3 on W(110): a three-state model

The kinetics of the adsorption of NH₃ on W(110) and its subsequent dissociation have been investigated using molecular beam techniques and temperature programmed desorption (TPD) for surface temperatures ranging from 140 to 700 K. NH₃ shows a wide desorption peak around 270 K and a smaller peak at 170 K while H₂ and N₂, produced by dissociation, desorbed at 550 and 1350 K, respectively, with kinetic parameters similar to those reported for H and N generated by adsorption of H₂ and N₂. At normal incidence and for a surface temperature of 140 K, the NH₃ sticking coefficient was found to decrease from unity at a beam energy of 0.8 kcal/mol to 0.5 for a beam energy of 5.4 kcal/mol. The sticking coefficient generally decreases with surface temperature to a value of 0.05 at 700 K, but, for a 5.4 kcal/mol beam, it exhibits a relative minimum near 300 K. The reflection coefficient of NH₃, for an angle of incidence of 49°, increases with temperature and incident beam energy in agreement with the sticking measurements. The TPD peak positions, sticking and reflection data are all well reproduced by a three-state model based on simple kinetics. The model assumes that NH₃ initially traps in a molecular state and that dissociation occurs by thermal activation into an intermediate state. At no temperature is the sticking probability enhanced by increasing the kinetic energy of the incident molecules and there is no evidence for a direct dissociation channel which has a translational energy barrier less than 5.4 kcal/mol.     

CaO-Al2O3-SiO2熔渣结构和热导率的分子动力学模拟

利用分子动力学模拟研究CaO-Al₂O₃-SiO₂三元熔渣的微观结构和热导率。针对六组不同Al₂O₃含量的熔渣,基于BMH势函数分析了径向分布函数、键长、键角分布函数、氧类型和微结构单元Qⁿ等微观结构信息。结果表明硅和铝在熔渣中以四面体网络结构存在,硅氧四面体较铝氧四面体更为稳定。随着铝含量增加,熔体中的键长和四面体中心角无明显变化,Al-O-Al和Si-O-Al键角逐渐减小;网络中的桥氧(BO)和三配位氧(TO)含量增加,Q³和Q⁴含量增多,在高铝区出现较多的五配位铝(Al^V)。采用Muller-Plathe方法计算了熔渣的热导率,随着铝替代硅原子,网络的聚合程度增加,强化了熔体的热输运能力,热导率呈现增大趋势。