Quantum-chemical calculations of the piezoelectric characteristics of boron nitride and carbon nanotubes

The piezoelectric characteristics of boron-nitride and carbon nanotubes were calculated. The electronic structure of nanotubes was studied using the quantum-chemical semiempirical MNDO method within a molecular-cluster model. The piezoelectric constants e _zzz, e _xzz, and e _xxx of boron nitride nanotubes of two structural modifications (n, n) (n = 5, 6, ..., 9) and (n, 0) (n = 6, 7, ..., 12) were calculated. The values of the piezoelectric constants e _zzz of tubular boron nitride are found to be close in order of magnitude to the respective values obtained using nonempirical calculation methods. The piezoelectric constant e _xzz of a (6, 6) carbon nanotube doped with substitutional point defects was calculated.     

Theoretical investigation of the intrinsic piezoelectric properties for tetragonal BaTiO3 epitaxial films

The orientation dependences of the converse longitudinal piezoelectric constant d_33,f, and the in-plane converse piezoelectric constant e_31,f, are calculated for tetragonal barium titanate epitaxial films. The calculations demonstrate that both e_31,f and d_33,f have their maximum values along an axis close to the (1 1 1) direction of the pseudo-cubic system, which are similar to the orientation dependence results for a tetragonal BaTiO₃ single crystal. The calculated piezoelectric constants for a (1 1 1) oriented BaTiO₃ epitaxial film (e_31,f = −23 C/m², d_33,f = 124 pm/V) suggest that it is a good candidate material for lead-free MEMS applications.     

The rotational spectrum of acrylonitrile in excited states of the two low-frequency CCN bending vibrational modes

The strongest vibrational satellites in the rotational spectrum of acrylonitrile have been assigned and frequencies of μ_a- and μ_b-type transitions in the frequency range 27–184 GHz are reported for the first two excited states in the lowest frequency in-plane CCN bending vibrational mode and the first excited state in the out-of-plane CCN bending mode. The values of the rotational constants, the quartic and sextic centrifugal distortion constants, and one octic centrifugal distortion constant are determined for each of these states. Less extensive results are also presented for the third quantum of the in-plane bend. The data set for the ground state has been extended by a number of new measurements and the improved ground state constants are used in a discussion of changes in rotational and centrifugal distortion constants with vibrational state where all constants associated with P_zⁿ and P²P_z⁽ⁿ⁻²⁾ terms in the Hamiltonian are found to reflect the common origin of the two CCN bends.     

Ab initio studies of dielectric,piezoelectric, and elastic properties of BaTiO 3 /SrTiO 3 ferroelectric superlattices

The phonon spectrum; crystal structure of the polar phase; spontaneous polarization; dielectric constant, piezoelectric, and elastic moduli tensors for free_standing and substrate_supported superlattices mBaTiO₃/nSrTiO₃ (with m = n = 1–4) were calculated within the density functional theory. The simulation of properties of the disordered Ba_0.5Sr_0.5TiO₃ solid solution using two special quasirandom SQS-4 structures and their comparison with the properties of the superlattices revealed a tendency of the BaTiO₃-SrTiO₃ system to superstructure ordering and showed that the superlattices are thermodynamically quite stable. The ground state of the free-standing superlattice corresponds to the monoclinic polar phase Cm, which transforms to the tetragonal polar phase P4mm under in-plane compressive strain of the superlattice and to the orthorhombic polar phase Amm2 under in-plane tensile strain. With a change in the in-plane lattice parameter, in the vicinity of boundaries between neighboring polar phases, some optical and acoustic modes soften and some components of the static dielectric constant, piezoelectric, and elastic moduli tensors diverge critically.     

Material tensor parameters of LiNbO3 relevant for electro- and elasto-optics

The complete set of self-consistent parameters of nominally undoped LiNbO₃ crystals of congruent composition that describe the electro-optic, piezoelectric, elasto-optic, elastic, and dielectric response has been determined by numerically evaluating available measurements. The parameters were determined at room temperature and consist of the low-frequency clamped dielectric constants ε^S _ij, elastic stiffness constants at constant electric field C^E _ijkl, piezoelectric stress coefficients e_ijk, elasto-optic constants at constant electric field p^E _ijkl, and clamped electro-optic coefficients r^S _ijk. It is shown that the complete set is required for calculating the effective electro-optic coefficients and dielectric constants in photorefractive applications of LiNbO₃. Received: 4 January 2002 / Revised version: 1 February 2002 / Published online: 14 March 2002     

Dynamic performance of dielectric elastomers utilized as acoustic actuators

We report on the frequency dependent behavior of dielectric elastomer actuators (DEA). The introduced smart material actuators consist of 3M^???s elastomer VHB^?4905 (9469) and a compliant, sputtered copper electrode on each side. The presented experiments on these compounds contain the active tuning of their resonance frequency and their application as acoustic actuators. We are able to decrease the membranes?? eigenfrequency by?30% with an electrical offset potential. Alternatively, if an alternating signal is applied, sound pressure levels up to 130?dB in an enclosed volume of 28?ccm are achieved. In order to verify the results, a numerical simulation is introduced incorporating the two physical fields involved: electrical and mechanical.     

Optimal locations and orientations of piezoelectric transducers on cylindrical shell based on gramians of contributed and undesired Rayleigh–Ritz modes using genetic algorithm

In this study, the active vibration control and configurational optimization of a cylindrical shell are analyzed by using piezoelectric transducers. The piezoelectric patches are attached to the surface of the cylindrical shell. The Rayleigh–Ritz method is used for deriving dynamic modeling of cylindrical shell and piezoelectric sensors and actuators based on the Donnel–Mushtari shell theory. The major goal of this study is to find the optimal locations and orientations of piezoelectric sensors and actuators on the cylindrical shell. The optimization procedure is designed based on desired controllability and observability of each contributed and undesired mode. Further, in order to limit spillover effects, the residual modes are taken into consideration. The optimization variables are the positions and orientations of piezoelectric patches. Genetic algorithm is utilized to evaluate the optimal configurations. In this article, for improving the maximum power and capacity of actuators for amplitude depreciation of negative velocity feedback strategy, we have proposed a new control strategy, called “Saturated Negative Velocity Feedback Rule (SNVF)”. The numerical results show that the optimization procedure is effective for vibration reduction, and specifically, by locating actuators and sensors in their optimal locations and orientations, the vibrations of cylindrical shell are suppressed more quickly.     

Effect of uniaxial stress on the birefringence of triglycine sulphate crystals doped with L threonine

The temperature and spectral dependences of the birefringence ??n _i of triglycine sulphate (TGS) crystals with L-threonine impurity have been investigated. Doping with L-threonine is found to reduce the temperature dependence of ??n _i of TGS crystals. The baric coefficients of shift of the phase-transition (PT) point, ?T _c /???m, are found to be somewhat smaller than those for pure TGS crystals, which is confirmed by the increase in the hardness of TGS crystals after doping. The temperature and spectral dependences of the combined piezoelectric constants ?? _im ⁰ have been calculated. The stepwise changes in all piezoelectric constants at the PT of doped crystals are found to be much smaller than those for pure crystals.     

Multiparameter model functions in problems of approximating ab initio potentials and spectroscopic data of diatomic molecules

A new multiparameter function of the generalized Morse long-range potential is presented. All earlier similar constructions turn out to be particular cases of this new function. The operation technique for this function is described. Using realistic test examples (ab initio potentials of the K₂ molecule and “experimental” spectroscopic data calculated by them), the possibilities of this function are compared with those of the most developed form of the piecewise continuous model potential in problems of direct optimization modeling of potential functions and in problems of optimization modeling of experimental data aiming at determining potentials. A conclusion is drawn that, although the two classes of functions lead, in general, to comparable results in quality, the piecewise continuous approximant permits one to achieve a better reproduction of the modeled data in some cases. Using the available collection of experimental data, parameters of the piecewise continuous approximant were determined for the potentials of the 1 _g (3³Π _g ) and a ³Σ _u ⁺ states of the Cs₂ molecule, for which we previously constructed potentials in the form of a generalized Morse function (J. Chem. Phys. 135, 024303 (2011)).     

Strain dependence of the piezoelectric polarization of z-cut lithium niobate

Measurements of the piezoelectric polarization of z-cut lithium niobate are accomplished for dynamic compressive strains of from 8.9 × 10^?4 to 6 × 10^?3. Values for the linear piezoelectric constant, $\text{e}$₃₃ and its strain derivative are determined. The logarithmic strain derivatives of the longitudinal piezoelectric constants of x-cut quartz and z-cut lithium niobate are found to be approximately equal.     

A study of the VUV emission from highly ionized krypton in a theta pinch plasma

The ionization rates of Kr(IX), (X), (XI), and (XII) have been measured using a fast 60-kV-60kJ theta pinch as a plasma source. The line emission from each ion stage has been identified and the time evolution observed. A coupled set of rate equations was used along with time- and space-resolved measurements of the electron density and temperature to model the plasma light emission. The ionization rates of Kunze were adjusted by multiplying the rate for each ion stage with a constant until the peak intensity of the calculated emission agreed with the time of the observed peak intensity. The constants required for best fit were 2.5, 0.15, 3.0, and 2.0 for Kr(IX), (X), (XI), and (XII), respectively. Two successive ionization stages, Kr(X) and Kr(XI), have shown the same time dependence and possible reasons for this observation are discussed. During the course of modeling the light emission, we have also found that the rate for the excitation from the 3dⁿ to the 3p⁵3dⁿ⁺¹ level in Kr(X) (n=9) and Kr(XI) (n=8) is a factor of 5 lower than predicted by the van Regemorter excitation rate equation.     

High-frequency dielectric constant of a two-dimensionally disordered model medium

An exact solution is derived for the two-dimensional two-phase model of a disordered medium proposed by Morozovskii and Snarskii [Ukr. Fiz. Zh. (Russ. Ed.) 28, 1230 (1983)] that arises because of hierarchical mixing of phases with different dielectric constants. The problem reduces to a nonlinear recurrence relation for the dielectric constants. It is found that the expressions for the dielectric constants at the nth stage of the iteration process can be expressed in terms of elementary functions. It is also found that in the absence of absorption the high-frequency dielectric constant of a composite material with different signs of the initial dielectric constants ε does not converge to a limit and is an oscillatory function of the frequency and n. Finally, for massive and thin-film samples, the local plasmon frequencies in the medium are established. Zh. éksp. Teor. Fiz. 114, 669–675 (August 1998)     

Effect of shear strain on the deflection of a clamped magnetostrictive film-substrate system

The effect of in-plane shear strain of a clamped bimorph on the deflection produced by magnetization of the film is investigated. The deflection is found by minimizing the Gibbs free energy with respect to four parameters, strains and curvatures along x and y directions at the interface, by assuming that the curvature in the y direction varies as a function of aspect ratio w/l along x. A set of standard linear equations of four parameters are obtained and the deflection is expressed in terms of the four parameters by solving the equations using Cramer rules. The inconsistencies pointed out by previous authors are also reviewed. For actuators made of thick and short clamped film-substrate system, the in-plane shear deformation should not be omitted. The present calculation model can give a relatively simple and accurate prediction of deflection for thick and short specimens of aspect ratio w/l<10, which supports the results obtained by finite element modeling.     

The Casimir effect leads to new restrictions on long-range force constants

Restrictions on constants of potentials of l/rⁿ type resulting from measuring Casimir forces between a plane plate and a spherical lens are discussed. With n = 2, 3 these restrictions are shown to be much stronger than those resulting from other experiments. A new restriction on the electron-arion coupling constant x_e < 60 has been obtained.     

Dielectric elastomer switches for smart artificial muscles

Some of the most exciting possibilities for dielectric elastomer artificial muscles consist of biologically inspired networks of smart actuators working towards common goals. However, the creation of these networks will only be realised once intelligence and feedback can be fully distributed throughout an artificial muscle device. Here we show that dielectric elastomer artificial muscles can be built with intrinsic sensor, control, and driver circuitry, bringing them closer in capability to their natural analogues. This was achieved by exploiting the piezoresistive behaviour of the actuator’s highly compliant electrodes using what we have called the dielectric elastomer switch. We developed suitable switching material using carbon loaded silicone grease and experimentally demonstrated the primitives required for self-sensing actuators and digital computation, namely compliant electromechanical NAND gates and oscillator circuits. We anticipate that dielectric elastomer switches will reduce the need for bulky and rigid external circuitry as well as provide the simple distributed intelligence required for soft, biologically inspired networks of actuators. Examples include many-degree-of-freedom robotic hearts, intestines, and manipulators; wearable assistive devices; smart sensor skins and fabrics; and ultimately new types of artificial muscle embedded, electromechanical computers.     

Über die Anwendung von Greenfunktionen zur Beschreibung von Paarungseffekten bei deformierten Atomkernen

The theory of nuclear pairing correlations, recently developed byMigdal, introduces only one constant, which should be nearly the same for all nuclei. This Green's function method is compared with the well known BCS-theory. The constant is fitted and the problem has been solved by numerical methods. We found that the constant varies likeA ^?1/2. The individual magnitude of the pairing energy depends strongly on the single particle level density which determines the value of the renormalized coupling constant of the pairinteraction. This enables us to reproduce the deviations of the pairing energy from the curveδ _n =11,2A ^?1/2. The results are independent from the choice of the cut-off level.     

Crystal growth and dielectric, piezoelectric and elastic properties of Ca3TaGa3Si2O14 single crystal

Single crystals of Ca₃TaGa₃Si₂O₁₄ (CTGS) were successfully grown from stoichiometric melts by the conventional Czochralski technique. The relative dielectric constants, the piezoelectric strain constants and the elastic compliance constants of CTGS single crystal have been determined by an electric bridge and resonance-antiresonance method. At room temperature, the two piezoelectric strain constants d₁₁ and d₁₄ are −4.58×10⁻¹² coulombs per newton (C/N) and 10.43×10⁻¹² coulombs per newton (C/N), respectively. The velocities of the bulk acoustic wave are also calculated.     

H, C NMR and JCH coupling constants investigation of 4-Phenylpyridine: A combined experimental and theoretical study

Proton coupled and uncoupled ¹³C, ¹H, DEPT, COSY and HETCOR NMR spectra of 4-Phenylpyridine (4-Phpy) have been reported for the first time except for its ¹H NMR spectrum. In order to provide a precise structural elucidation for carbon atoms those have very close chemical shifts to each other, the magnitude of ⁿJ_CH (n=1,2,3) coupling constants of 4-Phpy (C₁₁H₉N) have also been investigated. ¹³C, ¹H NMR chemical shifts and ^1-3J_CH coupling constants of 4-Phpy have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Moreover, the optimized parameters (bond lengths, bond and torsion angles) of 4-Phpy have been calculated with B3LYP at 6-31G(d) level in methanol (ε=32.63). Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.     

Study of the torsion-rotation Hamiltonian for symmetric tops using the millimeter wave spectrum of methyl silane

The torsion-rotation Hamiltonian for symmetric tops has been tested in methyl silane by combining recent anticrossing molecular beam measurements in the ground torsional state (v = 0) with pure rotational spectra taken for v as high as 4. The earlier microwave data set which consisted of J = 1 ← 0 and 2 ← 1 has been greatly extended by studying millimeter transitions for J = 4 ← 3, 5 ← 4, and 13 ← 12. An analysis of the 72 rotational frequencies for v ≤ 2 and the 15 anticrossing data for v = 0 yielded an excellent fit using 14 rotational, torsional, and distortion constants including the effective values for the A rotational constant and the barrier height V₃. No satisfactory fit could be obtained when the data set was extended to include measurements for (v = 3) or (v = 4). For each of these higher torsional levels, the difference between the observed frequencies and the predictions based on the best (v ≤ 2) constants can be expressed in terms of a shift δB_v in the B rotational constant, where δB_v is a smooth function of the torsional energy. This disagreement is of particular interest because it may result from the fact that the molecule passes from hindered to free rotation as v is increased from 2 to 4. The possibility of perturbation by a low-lying vibrational level is considered briefly. The information contained in the different types of spectra is discussed; the redundancy relations are treated and a Fourier expansion of the diagonal torsional matrix elements is introduced. For ¹²CH₃²⁹SiH₃, ¹²CH₃³⁰SiH₃, and ¹³CH₃²⁸SiH₃ pure rotational spectra for v = 0 were studied briefly in natural abundance. The results were combined with existing data for two deuterated symmetric rotors to obtain a structure based only on symmetric top rotational constants.     

An ab initio study of the in-plane harmonic force field and frequencies of cis- and trans-glyoxal

The in-plane harmonic force fields of trans- and cis-glyoxal are computed ab initio using a (7,3) basis set contracted to 〈5,3〉. With the trans conformer comparison with experiment is made for both force constants and the derived vibrational frequencies. No such comparison can be made in the case of the cis conformer because only a few assignments of experimental vibrational frequencies have been made, and the calculations thus serve to predict values for the in-plane fundamentals.