Cr1-xNbxSi2固溶体弹性性质、电子结构和光学性质的理论研究

采用基于密度泛函理论(DFT)的第一性原理计算,对Nb掺杂CrSi2的晶格结构、弹性性质,电子结构和光学性质进行了系统的研究. 研究结果表明：随着Nb掺杂浓度增加,弹性常数、体变模量、剪切模量、杨氏模量均减小,而且能带间隙也逐渐减小,表现为p型掺杂特点. 基于电子结构计算结果以及已知的实验结果, 讨论了Nb掺杂CrSi2后对其复介电函数、折射率、消光系数、反射率和吸收谱等光学性质的影响.     

立方KCaF3电子、弹性和光学性质的第一性原理研究

基于密度泛函理论和赝势平面波近似法计算研究了立方钙钛矿KCaF3的弹性、电子和光学性质。基态时,KCaF3平衡晶格常数、体积弹性模量和其他计实验和算值一致。根据Hooke定律和Christoffel方程,研究了KCaF3弹性常数Cij、体积弹性模量B、各向同性波速和弹性各向性异性因子随压力的变化关系。从电子能带理论出发,计算得到了KCaF3电子能带、态密度和Milliken电荷布居数,并对其电子性质进行了详细分析。结果显示：立方钙钛矿KCaF3为直接带隙绝缘体材料,其禁带宽度为6.22eV;电荷主要从Ca和K原子向F原子转移;立方钙钛矿KCaF3属于纯粹的共价型化合物。同时,本文还计算研究了KCaF3的光学介电函数、吸收系数、复折射率、能量损失谱和反射系数等光学性质。     

立方KCaF_3电子、弹性和光学性质的第一性原理研究

基于密度泛函理论和赝势平面波近似法计算研究了立方钙钛矿KCaF_3的弹性、电子和光学性质.基态时,KCaF_3平衡晶格常数、体积弹性模量和实验及其他计算值一致.根据Hooke定律和Christoffel方程,研究了KCaF_3弹性常数Cij、体积弹性模量B、各向同性波速和弹性各向性异性因子随压力的变化关系.从电子能带理论出发,计算得到了KCaF_3电子能带、态密度和Milliken电荷布居数,并对其电子性质进行了详细分析.结果显示:立方钙钛矿KCaF_3为直接带隙绝缘体材料,其禁带宽度为6.22 e V;电荷主要从Ca和K原子向F原子转移;立方钙钛矿KCaF_3属于纯粹的共价型化合物.同时,本文还计算研究了KCaF_3的光学介电函数、吸收系数、复折射率、能量损失谱和反射系数等光学性质.     

绝缘颗粒液体主体基质复合介质的非线性光学性质

利用Maxwell-Garnett近似，并结合谱表示方法，理论研究了具有一般非线性的绝缘颗粒，无规则浸入液体主体基质复合体系的非线性光学性质-在弱非线性条件下，数值研究了体系的有效线性介电函数和光学非线性随体积分数的变化，并发现体系的线性介电函数比光学非线性更依赖于绝缘颗粒组分的体积分数-在一般非线性条件下，研究体系的有效介电函数随入射光强度的依赖关系，还研究了s方向和p方向极化的总反射率的行为- 关键词： 复合介质 谱表示 非线性光学性质     

闪锌矿GaN弹性性质、电子结构和光学性质外压力效应的理论研究

采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的RPBE和局域密度近似(LDA)的CA-PZ交换-关联泛函对闪锌矿结构的GaN在高压的性质进行了系统研究. 计算结果表明:弹性常数、体模量、杨氏模量和能隙都具有明显的外压力效应,计算结果与实验值和理论值很好的符合. 同时利用计算的能带结构和态密度系统分析了GaN的介电函数、折射率、反射率、吸收系数和能量损失函数等光学性质及其外压力效应. 分析结果为GaN的设计与应用提供了理论依据. 关键词： 第一性原理计算 电子结构 光学性质 闪锌矿GaN     

p型Na掺杂各向异性ZnO的电子性质与热电输运性质

采用密度泛函理论的第一性原理计算研究了p型Na掺杂各向异性ZnO的能带结构、光学性质、介电性质、总态密度和不同原子的分态密度,并系统分析了其热电输运性质。计算分析结果表明,p型Na掺杂ZnO为p型直接带隙半导体,其带隙增大到1.3eV,其对于光子的吸收限向低能量光子移动,体系费米能级附近的态密度大幅度提高,这主要是p态电子贡献的;在费米能级附近的导带和价带中都出现了新的能级,这些新的能级主要由Nas、Nap、Znp、Znd和Op电子形成,且他们之间存在着强耦合相互作用。Na掺杂ZnO的电输运性质具有各向异性;其价带和导带中的载流子有效质量均较大;载流子输运主要由Nas、Nap、Znp和Op电子完成。     

无缺陷PbWO4晶体光学性质的模拟计算

利用完全势缀加平面波局域密度泛函近似研究PbWO4（PWO）晶体的光学性质.计算了完整的PWO晶体的电子结构、复数折射率、介电函数、光电导谱和吸收光谱.介电函数的虚部、吸收光谱、折射率等的峰值位置存在一一对应关系,这与电子从价带到导带的跃迁吸收有关.完整的PWO晶体在可见光范围内没有吸收,所以完整的PWO晶体是无色透明的晶体.     

第一性原理研究Fe掺杂SnO2材料的光电性质

采用基于第一性原理的线性缀加平面波(FP-LAPW)方法,研究Fe掺杂SnO₂材料电子结构和光学性质,包括电子态密度、能带结构、介电函数和其他一些光学图谱. 研究结果表明,掺Fe后材料均属于直接跃迁半导体,且呈现半金属性;随掺杂浓度增加,费米能级进入价带,带隙逐渐减小,Fe原子之间耦合作用增强;通过掺杂能够在一定程度上改变成键性质,使其具有金属键性质. 光学谱线(吸收谱、消光系数等)与介电函数虚部谱线相对应,均发生蓝移,各峰值与电子跃迁吸收有关,从理论上指出光学性质和电子结构的内在联系. 关键词： 能带结构 态密度 光学性质 介电函数     

超导-高分子复合材料介电性质的研究

采用固相反应法制备高温超导材料Bi2Sr2Ca2Cu2O3(Bi-2223),以高温超导材料为基体加入聚乙丙烯橡胶(EPR)高分子绝缘材料,通过不同温度退火处理,制备一系列超导.高分子复合材料,运用X射线衍射技术(XRD)和扫描电镜(SEM)对样品进行物相分析;采用低温循环系统测量样品电阻随温度变化关系;利用HP4294A型阻抗分析仪测量样品的介电特性,并对样品的电输运性质和介电特性进行了探讨.     

LiNH2 的晶格动力学、介电性质和热力学性质第一性原理研究

采用基于密度泛函理论的平面波赝势方法,在局域密度近似下采用线性响应的密度泛函微扰理论计算了LiNH₂的晶格动力学、介电性质和热力学性质,得到了布里渊区高对称方向上的声子色散曲线和相应的声子态密度,分析了 LiNH₂的红外和拉曼活性声子频率,同时给出它的介电张量和玻恩有效电荷张量. 研究表明,LiNH₂存在小的各向异性,计算所得结果与实验值和其他理论值符合较好.最后,利用得到的声子态密度进一步预测了LiNH₂的热力学性质 关键词： 密度泛函理论 晶格动力学 热力学性质 第一性原理计算     

Elastic properties of spherically anisotropic piezoelectric composites

Effective elastic properties of spherically anisotropic piezoelectric composites, whose spherically anisotropic piezo-electric inclusions are embedded in an infinite non-piezoelectric matrix, are theoretically investigated. Analytical solutions for the elastic displacements and the electric potentials under a uniform external strain are derived exactly. Taking into account of the coupling effects of elasticity, permittivity and piezoelectricity, the formula is derived for estimating the effective elastic properties based on the average field theory in the dilute limit. An elastic response mechanism is revealed, in which the effective elastic properties increase as inclusion piezoelectric properties increase and inclusion dielectric properties decrease. Moreover, a piezoelectric response mechanism, of which the effective piezoelectric response vanishes due to the symmetry of spherically anisotropic composite, is also disclosed.     

Effective elastic properties of piezoelectric composites with radially polarized cylinders

Effective elastic properties of piezoelectric composites containing an infinitely long, radially polarized cylinder embedded in an isotropic non-piezoelectric matrix are theoretically investigated under an external strain field. Analytical solutions of elastic displacement and electric potentials are exactly derived, and the effective elastic responses are formulated in the dilute limit. Meanwhile, a vanishing piezoelectric response mechanism is revealed in the piezoelectric composite containing radially polarized cylinders. Furthermore, it is shown that the effective elastic properties can be enhanced (or reduced) due to the increase of the piezoelectric (or dielectric) constants of the cylinders.     

Piezoelectric relaxations in polymers: Spherical dispersion model

For the interpretation of piezoelectric relaxation in oriented polymers, a spherical dispersion model is proposed in which piezoelectric spheres are dispersed in a nonpiezoelectric medium. The influence of the dielectric and elastic relaxations in the medium and the sphere on the piezoelectric stress constant and strain-constant is analyzed in detail. The origins of piezoelectric relaxations in oriented poly-γ-methyl-L-glutamate are assigned to the elastic relaxation (at about ?70°) and the dielectric relaxation (at about 0°C) in the piezoelectric phase, and the elastic relaxation (at about 100°C) in the non-piezoelectric phase, respectively.     

Singular variation property of elastic constants of piezoelectric ceramics shunted to negative capacitance

Piezoelectric shunt damping has been widely used in vibration suppression, sound absorption, noise elimination, etc.In such applications, the variant elastic constants of piezoelectric materials are the essential parameters that determine the performances of the systems, when piezoelectric materials are shunted to normal electrical elements, i.e., resistance,inductance and capacitance, as well as their combinations. In recent years, many researches have demonstrated that the wideband sound absorption or vibration suppression can be realized with piezoelectric materials shunted to negative capacitance. However, most systems using the negative-capacitance shunt circuits show their instabilities in the optimal condition, which are essentially caused by the singular variation properties of elastic constants of piezoelectric materials when shunted to negative capacitance. This paper aims at investigating the effects of negative-capacitance shunt circuits on elastic constants of a piezoelectric ceramic plate through theoretical analyses and experiments, which gives an rational explanation for why negative capacitance shunt circuit is prone to make structure instable. First, the relationships between the elastic constants c_(11), c_(33), c_(55) of the piezoelectric ceramic and the shunt negative capacitance are derived with the piezoelectric constitutive law theoretically. Then, an experimental setup is established to verify the theoretical results through observing the change of elastic constant c_(55) of the shunted piezoelectric plate with the variation of negative capacitance.The experimental results are in good agreement with the theoretical analyses, which reveals that the instability of the shunt damping system is essentially caused by the singular variation property of the elastic constants of piezoelectric material shunted to negative capacitance.     

Receiving sensitivity and transmitting voltage response of a fluid loaded spherical piezoelectric transducer with an elastic coating

A method is presented to determine the response of a spherical acoustic transducer that consists of a fluid-filled piezoelectric sphere with an elastic coating embedded in infinite fluid to electrical and plane-wave acoustic excitations. The exact spherically symmetric, linear, differential, governing equations are used for the interior and exterior fluids, and elastic and piezoelectric materials. Under acoustic excitation and open circuit boundary condition, the equation governing the piezoelectric sphere is homogeneous and the solution is expressed in terms of Bessel functions. Under electrical excitation, the equation governing the piezoelectric sphere is inhomogeneous and the complementary solution is expressed in terms of Bessel functions and the particular integral is expressed in terms of a power series. Numerical results are presented to illustrate the effect of dimensions of the piezoelectric sphere, fluid loading, elastic coating and internal material losses on the open-circuit receiving sensitivity and transmitting voltage response of the transducer.     

Investigations of thickness-shear mode elastic constant and damping of shunted piezoelectric materials with a coupling resonator

Shear-mode piezoelectric materials have been widely used to shunt the damping of vibrations where utilizing surface or interface shear stresses. The thick-shear mode(TSM) elastic constant and the mechanical loss factor can change correspondingly when piezoelectric materials are shunted to different electrical circuits. This phenomenon makes it possible to control the performance of a shear-mode piezoelectric damping system through designing the shunt circuit. However, due to the difficulties in directly measuring the TSM elastic constant and the mechanical loss factor of piezoelectric materials, the relationships between those parameters and the shunt circuits have rarely been investigated. In this paper, a coupling TSM electro–mechanical resonant system is proposed to indirectly measure the variations of the TSM elastic constant and the mechanical loss factor of piezoelectric materials. The main idea is to transform the variations of the TSM elastic constant and the mechanical loss factor into the changes of the easily observed resonant frequency and electrical quality factor of the coupling electro–mechanical resonator. Based on this model, the formular relationships are set up theoretically with Mason equivalent circuit method and they are validated with finite element(FE) analyses. Finally, a prototype of the coupling electro–mechanical resonator is fabricated with two shear-mode PZT5 A plates to investigate the TSM elastic constants and the mechanical loss factors of different circuit-shunted cases of the piezoelectric plate. Both the resonant frequency shifts and the bandwidth changes observed in experiments are in good consistence with the theoretical and FE analyses under the same shunt conditions. The proposed coupling resonator and the obtained relationships are validated with but not limited to PZT5 A.     

New polymer-containing piezoelectric materials

A review is presented of the data on the design of polymer-containing piezoelectric materials: electrets exhibiting a piezoelectric effect, ferroelectric polymers, piezoelectric composites (piezoelectric ceramic + polymer), and new piezoelectric polymer materials, such as piezoelectrics based on porous polymers and elastic active dielectrics, whose piezoelectric properties considerably surpass the characteristics of conventional piezoelectric materials, as well as the characteristics of electromechanical and mechanoelectrical transducers operating in receiving, generating, and deformation-inducing modes.     

Love waves in a layered functionally graded piezoelectric structure under initial stress

Abstract

To study the effect of initial stress on the propagation behavior of Love waves in a layered functionally graded piezoelectric structure, a mathematical model is established. The piezoelectric layer is taken as exponentially graded material where as half-space is taken as simply elastic substratum. The coupled electromechanical field equations are solved analytically to obtain the mechanical displacements and electrical potential functions for the piezoelectric layer and elastic substrate. The dispersion relations are obtained for electrically open and short cases. The higher mode Love wave propagation has been considered. For numerical interpretation of the results, four sets of piezoelectric layer and elastic substrate have been taken into consideration. Graphical representation reveals about the effect of initial stress and the effect of inhomogeneity parameter on the phase velocity against wave number for electrically open and electrically short cases, respectively.     

Electro-mechanical response of functionally graded beams with imperfectly integrated surface piezoelectric layers

The time-dependent behavior of a simply-supported functionally graded beam bonded with piezoelectric sensors and actuators is studied using the state-space method. The creep behavior of bonding adhesives between piezoelectric layers and beam is characterized by a Kelvin-Voigt viscoelastic model, which is practical in a high temperature circumstance. Both the host elastic functionally graded beam and the piezoelectric layers are orthotropic and in a state of plane stress, with the former being inhomogeneous along the thickness direction. A laminate model is employed to approximate the host beam. Moreover, the coupling effect between the elastic deformation and electric field in piezoelectric layers is considered. Results indicate that the viscoelastic property of interfacial adhesives has a significant effect on the function of bonded actuators and sensors with time elapsing.     

Electromechanical response of 2-2 layered piezoelectric composites: A micromechanical model based on the asymptotic homogenization method

A micromechanical model based on the asymptotic homogenization technique has been developed to predict the complete elastic, dielectric and piezoelectric properties of a general 2-2 layered piezoelectric composite where the constituent phases are elastically anisotropic and piezoelectrically active. Two classes of layered piezoelectric composites (i.e. longitudinally and transversely layered) are considered in two widely different ceramic- and polymer-based systems and their effective properties are obtained in the limits of both large-volume (i.e. bulk) and small-volume (i.e. thin-film) systems. It is demonstrated that: (i) in the bulk, ceramic–ceramic layered composite system, the elastic, piezoelectric, and dielectric properties of the composites vary linearly with volume fraction of the second phase, while in the bulk ceramic–polymer layered composite system, the corresponding properties vary non-linearly with volume fraction of the second phase; (ii) in the prismatic (thin-film) layered piezoelectric composite system, the non-vanishing, effective elastic, piezoelectric and dielectric properties vary linearly with the volume fraction of the second phase for both the longitudinally and transversely layered composite structures in the ceramic–ceramic and the ceramic–polymer composite systems; (iii) the ceramic–polymer piezoelectric layered composites that incorporate a low density polymeric phase with lower acoustic impedance generally exhibit enhanced piezoelectric coupling constants and lowered acoustic impedance; (iv) the longitudinally layered composites exhibit higher piezoelectric coupling constants and lower acoustic impedance compared to that of the transversely layered composites; and (v) the best combination of properties for applications such as hydrophones (i.e. the highest piezoelectric coupling constants and the lowest acoustic impedance) is obtained in the ceramic–polymer, longitudinally layered, thin-film, piezoelectric composites.