Optimal configuration of microstructure in ferroelectric materials by stochastic optimization

An optimization procedure determining the ideal configuration at the microstructural level of ferroelectric (FE) materials is applied to maximize piezoelectricity. Piezoelectricity in ceramic FEs differ significantly from that of single crystals because of the presence of crystallites (grains) possessing crystallographic axes aligned imperfectly. The piezoelectric properties of a polycrystalline (ceramic) FE is inextricably related to the grain orientation distribution (texture). The set of combination of variables, known as solution space, which dictates the texture of a ceramic is unlimited and hence the choice of the optimal solution which maximizes the piezoelectricity is complicated. Thus a stochastic global optimization combined with homogenization is employed for the identification of the optimal granular configuration of the FE ceramic microstructure with optimum piezoelectric properties. The macroscopic equilibrium piezoelectric properties of polycrystalline FE is calculated using mathematical homogenization at each iteration step. The configuration of grains characterised by its orientations at each iteration is generated using a randomly selected set of orientation distribution parameters. Apparent enhancement of piezoelectric coefficient $d_{33}$ is observed in an optimally oriented BaTiO$_3$ single crystal. A configuration of crystallites, simultaneously constraining the orientation distribution of the c-axis (polar axis) while incorporating ab-plane randomness, which would multiply the overall piezoelectricity in ceramic BaTiO$_{3}$ is also identified. The orientation distribution of the c-axes is found to be a narrow Gaussian distribution centred around ${45^\circ}$. The piezoelectric coefficient in such a ceramic is found to be nearly three times as that of the single crystal.Comment: 11 pages, 7 figure

Quantum effects in the evolution of vortices in the electromagnetic field

We analyze the influence of electron-positron pairs creation on the motion of vortex lines in electromagnetic field. In our approach the electric and magnetic fields satisfy nonlinear equations derived from the Euler-Heisenberg effective Lagrangian. We show that these nonlinearities may change the evolution of vortices.Comment: REVTEX4 and 5 EPS figure

Abrupt grain boundary melting in ice

The effect of impurities on the grain boundary melting of ice is investigated through an extension of Derjaguin-Landau-Verwey-Overbeek theory, in which we include retarded potential effects in a calculation of the full frequency dependent van der Waals and Coulombic interactions within a grain boundary. At high dopant concentrations the classical solutal effect dominates the melting behavior. However, depending on the amount of impurity and the surface charge density, as temperature decreases, the attractive tail of the dispersion force interaction begins to compete effectively with the repulsive screened Coulomb interaction. This leads to a film-thickness/temperature curve that changes depending on the relative strengths of these interactions and exhibits a decrease in the film thickness with increasing impurity level. More striking is the fact that at very large film thicknesses, the repulsive Coulomb interaction can be effectively screened leading to an abrupt reduction to zero film thickness.Comment: 8 pages, 1 figur

Strained tetragonal states and Bain paths in metals

Paths of tetragonal states between two phases of a material, such as bcc and fcc, are called Bain paths. Two simple Bain paths can be defined in terms of special imposed stresses, one of which applies directly to strained epitaxial films. Each path goes far into the range of nonlinear elasticity and reaches a range of structural parameters in which the structure is inherently unstable. In this paper we identify and analyze the general properties of these paths by density functional theory. Special examples include vanadium, cobalt and copper, and the epitaxial path is used to identify an epitaxial film as related uniquely to a bulk phase.Comment: RevTeX, 4 pages, 4 figures, submitted to Phys. Rev. Let

Non-linear optical susceptibilities, Raman efficiencies and electrooptic tensors from first-principles density functional perturbation theory

The non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n + 1 theorem applied to an electric-field-dependent energy functional. We report the expressions for the calculation of the non-linear optical susceptibilities, Raman scattering efficiencies and electrooptic coefficients. Different formulations of third-order energy derivatives are examined and their convergence with respect to the k-point sampling is discussed. We apply our method to a few simple cases and compare our results to those obtained with distinct techniques. Finally, we discuss the effect of a scissors correction on the EO coefficients and non-linear optical susceptibilities

Enhancement of the electromechanical response in ferroelectric ceramics by design

It is demonstrated based on continuum mechanics modeling and simulation that it is possible to obtain polycrystalline ceramic ferroelectric materials which beggars single crystals in electromechanical properties. The local inhomogeneities at the ferroelectric domain-scale level due to spontaneous polarization and the underlying anisotropy are taken into consideration in the framework of mathematical homogenization of physical properties in ferroelectric materials. The intrinsic randomness of the spatial distribution of polarization is shown to be judiciously employed for the design of better polycrystalline ferroelectrics. The noncollinear rotation of the net polarization-vectors embedded in crystallites of the ceramic ferroelectrics is demonstrated to play the key role in the enhancement of physical properties.Comment: 7 fugure

Surface Roughness and Effective Stick-Slip Motion

The effect of random surface roughness on hydrodynamics of viscous incompressible liquid is discussed. Roughness-driven contributions to hydrodynamic flows, energy dissipation, and friction force are calculated in a wide range of parameters. When the hydrodynamic decay length (the viscous wave penetration depth) is larger than the size of random surface inhomogeneities, it is possible to replace a random rough surface by effective stick-slip boundary conditions on a flat surface with two constants: the stick-slip length and the renormalization of viscosity near the boundary. The stick-slip length and the renormalization coefficient are expressed explicitly via the correlation function of random surface inhomogeneities. The effective stick-slip length is always negative signifying the effective slow-down of the hydrodynamic flows by the rough surface (stick rather than slip motion). A simple hydrodynamic model is presented as an illustration of these general hydrodynamic results. The effective boundary parameters are analyzed numerically for Gaussian, power-law and exponentially decaying correlators with various indices. The maximum on the frequency dependence of the dissipation allows one to extract the correlation radius (characteristic size) of the surface inhomogeneities directly from, for example, experiments with torsional quartz oscillators.Comment: RevTeX4, 14 pages, 3 figure

Precision Measurement of the 29Si, 33S, and 36Cl Binding Energies

The binding energies of 29Si, 33S, and 36Cl have been measured with a relative uncertainty $< 0.59 \times 10^{-6}$ using a flat-crystal spectrometer. The unique features of these measurements are 1) nearly perfect crystals whose lattice spacing is known in meters, 2) a highly precise angle scale that is derived from first principles, and 3) a gamma-ray measurement facility that is coupled to a high flux reactor with near-core source capability. The binding energy is obtained by measuring all gamma-rays in a cascade scheme connecting the capture and ground states. The measurements require the extension of precision flat-crystal diffraction techniques to the 5 to 6 MeV energy region, a significant precision measurement challenge. The binding energies determined from these gamma-ray measurements are consistent with recent highly accurate atomic mass measurements within a relative uncertainty of $4.3 \times 10^{-7}$. The gamma-ray measurement uncertainties are the dominant contributors to the uncertainty of this consistency test. The measured gamma-ray energies are in agreement with earlier precision gamma-ray measurements.Comment: 13 pages, 4 figure

Local probing of ionic diffusion by electrochemical strain microscopy: spatial resolution and signal formation mechanisms

Electrochemical insertion-deintercalation reactions are typically associated with significant change of molar volume of the host compound. This strong coupling between ionic currents and strains underpins image formation mechanisms in electrochemical strain microscopy (ESM), and allows exploring the tip-induced electrochemical processes locally. Here we analyze the signal formation mechanism in ESM, and develop the analytical description of operation in frequency and time domains. The ESM spectroscopic modes are compared to classical electrochemical methods including potentiostatic and galvanostatic intermittent titration (PITT and GITT), and electrochemical impedance spectroscopy (EIS). This analysis illustrates the feasibility of spatially resolved studies of Li-ion dynamics on the sub-10 nanometer level using electromechanical detection.Comment: 49 pages, 17 figures, 4 tables, 3 appendices, to be submitted to J. Appl. Phys

Reflexion and Diffraction of Internal Waves analyzed with the Hilbert Transform

We apply the Hilbert transform to the physics of internal waves in two-dimensional fluids. Using this demodulation technique, we can discriminate internal waves propagating in different directions: this is very helpful in answering several fundamental questions in the context of internal waves. We focus more precisely in this paper on phenomena associated with dissipation, diffraction and reflection of internal waves