Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and the phonon density of states. These experimentally- derived quantities are valuable to benchmark first-principles theoretical predictions of harmonic and non-harmonic thermal behaviors using perturbation theory, ab initio molecular-dynamics, or Monte-Carlo simulations. We illustrate this analysis by computing the harmonic, dilational, and anharmonic contributions to the entropy, internal energy, and free energy of elemental aluminum and the ordered compound FeSi over a wide range of temperature. Results agree well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.

Positive regularised solutions in electromagnetic inverse scattering

Fredholm integral equations of the first kind are the mathematical model common to several electromagnetic, optical and acoustical inverse scattering problems. In most of these problems the solution must be positive in order to satisfy physical plausibility. We consider ill-posed deconvolution problems and investigate several linear regularization algorithms which provide positive approximate solutions at least in the absence of errors on the data.

Many-body theory of positron-atom interactions

A many-body theory approach is developed for the problem of positron-atom scattering and annihilation. Strong electron- positron correlations are included nonperturbatively through the calculation of the electron-positron vertex function. It corresponds to the sum of an infinite series of ladder diagrams, and describes the physical effect of virtual positronium formation. The vertex function is used to calculate the positron-atom correlation potential and nonlocal corrections to the electron-positron annihilation vertex. Numerically, we make use of B-spline basis sets, which ensures rapid convergence of the sums over intermediate states. We have also devised an extrapolation procedure that allows one to achieve convergence with respect to the number of intermediate- state orbital angular momenta included in the calculations. As a test, the present formalism is applied to positron scattering and annihilation on hydrogen, where it is exact. Our results agree with those of accurate variational calculations. We also examine in detail the properties of the large correlation corrections to the annihilation vertex.

Semiclassical complex angular momentum theory and Pade reconstruction for resonances, rainbows, and reaction thresholds

A semiclassical complex angular momentum theory, used to analyze atom-diatom reactive angular distributions, is applied to several well-known potential (one-particle) problems. Examples include resonance scattering, rainbow scattering, and the Eckart threshold model. Pade reconstruction of the corresponding matrix elements from the values at physical (integral) angular momenta and properties of the Pade approximants are discussed in detail.

Angular distribution for the elastic scattering of electrons from Ar+(3s^2 3p^5 ^2P) above the first inelastic threshold

The measured angular differential cross section (DCS) for the elastic scattering of electrons from Ar+(3s2 3p5 2P) at the collision energy of 16 eV is presented. By solving the Hartree-Fock equations, we calculate the corresponding theoretical DCS including the coupling between the orbital angular momenta and spin of the incident electron and those of the target ion and also relaxation effects. Since the collision energy is above one inelastic threshold for the transition 3s2 3p5 2P–3s 3p6 2S, we consider the effects on the DCS of inelastic absorption processes and elastic resonances. The measurements deviate significantly from the Rutherford cross section over the full angular range observed, especially in the region of a deep minimum centered at approximately 75°. Our theory and an uncoupled, unrelaxed method using a local, spherically symmetric potential by Manson [Phys. Rev. 182, 97 (1969)] both reproduce the overall shape of the measured DCS, although the coupled Hartree-Fock approach describes the depth of the minimum more accurately. The minimum is shallower in the present theory owing to our lower average value for the d-wave non-Coulomb phase shift s2, which is due to the high sensitivity of s2 to the different scattering potentials used in the two models. The present measurements and calculations therefore show the importance of including coupling and relaxation effects when accurately modeling electron-ion collisions. The phase shifts obtained by fitting to the measurements are compared with the values of Manson and the present method.

THEORY AND DESIGN OF A TUNABLE QUASI-LUMPED QUADRATURE COUPLER

In this article, we present the theory and a design methodology for a unable Quasi-Lumped Quadrature Coupler (QLQC). Because of its topology, the coupler is simply reconfigured by switching the bias of two varactor diodes via a very simple DC bias circuitry. No additional capacitors or inductors are required. A prototype at 3.5 GHz is etched on a 0.130-mm-thick layer substrate with a dielectric material of relative permittivity of 2.22. The simulated and measured scattering parameters are, presented. (c) 2009 Wiley Periodicals, Inc. Microwave Opt Technol Lett 51: 2219-2222 2009: Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.24526

Convergence of partial-wave expansions for energies, scattering amplitudes and positron annihilation rates

We use many-body theory to find the asymptotic behaviour of second-order correlation corrections to the energies and positron annihilation rates in many- electron systems with respect to the angular momenta l of the single-particle orbitals included. The energy corrections decrease as 1/(l+1/2)4, in agreement with the result of Schwartz, whereas the positron annihilation rate has a slower 1/(l+1/2)2 convergence rate. We illustrate these results by numerical calculations of the energies of Ne and Kr and by examining results from extensive con?guration-interaction calculations of PsH binding and annihilation.

Comparing the implementation of two-dimensional numerical quadrature on GPU, FPGA and ClearSpeed systems to study electron scattering by atoms

The use of accelerators, with compute architectures different and distinct from the CPU, has become a new research frontier in high-performance computing over the past ?ve years. This paper is a case study on how the instruction-level parallelism offered by three accelerator technologies, FPGA, GPU and ClearSpeed, can be exploited in atomic physics. The algorithm studied is the evaluation of two electron integrals, using direct numerical quadrature, a task that arises in the study of intermediate energy electron scattering by hydrogen atoms. The results of our ‘productivity’ study show that while each accelerator is viable, there are considerable differences in the implementation strategies that must be followed on each.

GAUSSIAN PULSE SCATTERING BY NONLINEAR THUE-MORSE QUASIPERIODIC MULTILAYERS

The pulse mixing and scattering by finite nonlinear Thue-Morse quasi-periodic dielectric multilayered structure illuminated by two Gaussian pulses with different centre frequencies and lengths are investigated. The three-wave mixing technique is applied to study the nonlinear processes. The properties of the scattered waveforms and the effects of the structure and the incident pulses' parameters on the mixing process are discussed.

Positron scattering and annihilation in hydrogenlike ions

Diagrammatic many-body theory is used to calculate the scattering phase shifts, normalized annihilation rates Zeff, and annihilation ? spectra for positron collisions with the hydrogenlike ions He+, Li2+, B4+, and F8+. Short-range electron-positron correlations and longer-range positron-ion correlations are accounted for by evaluating nonlocal corrections to the annihilation vertex and the exact positron self-energy. The numerical calculation of the many-body theory diagrams is performed using B-spline basis sets. To elucidate the role of the positron-ion repulsion, the annihilation rate is also estimated analytically in the Coulomb-Born approximation. It is found that the energy dependence and magnitude of Zeff are governed by the Gamow factor that characterizes the suppression of the positron wave function near the ion. For all of the H-like ions, the correlation enhancement of the annihilation rate is found to be predominantly due to corrections to the annihilation vertex, while the corrections to the positron wave function play only a minor role. Results of the calculations for s-, p-, and d-wave incident positrons of energies up to the positronium-formation threshold are presented. Where comparison is possible, our values are in excellent agreement with the results obtained using other, e.g., variational, methods. The annihilation-vertex enhancement factors obtained in the present calculations are found to scale approximately as 1+(1.6+0.46l)/Zi, where Zi is the net charge of the ion and l is the positron orbital angular momentum. Our results for positron annihilation in H-like ions provide insights into the problem of positron annihilation with core electrons in atoms and condensed matter systems, which have similar binding energies.

Positron scattering and annihilation on noble-gas atoms

Positron scattering and annihilation on noble-gas atoms is studied ab initio using many-body theory methods for positron energies below the positronium formation threshold. We show that in this energy range, the many-body theory yields accurate numerical results and provides a near-complete understanding of the positron–noble-gas atom system. It accounts for positron-atom and electron-positron correlations, including the polarization of the atom by the positron and the nonperturbative effect of virtual positronium formation. These correlations have a large influence on the scattering dynamics and result in a strong enhancement of the annihilation rates compared to the independent-particle mean-field description. Computed elastic scattering cross sections are found to be in good agreement with recent experimental results and Kohn variational and convergent close-coupling calculations. The calculated values of the annihilation rate parameter Zeff (effective number of electrons participating in annihilation) rise steeply along the sequence of noble-gas atoms due to the increasing strength of the correlation effects, and agree well with experimental data.

Measurement of The Dynamic Response of Compressed Hydrogen by Inelastic X-Ray Scattering

Measurement of the dynamic properties of hydrogen and helium under extreme pressures is a key to understanding the physics of planetary interiors. The inelastic scattering signal from statically compressed hydrogen inside diamond anvil cells at 2.8 GPa and 6.4 GPa was measured at the Diamond Light Source synchrotron facility in the UK. The first direct measurement of the local field correction to the Coulomb interactions in degenerate plasmas was obtained from spectral shifts in the scattering data and compared to predictions by the Utsumi-Ichimaru theory for degenerate electron liquids.

Theory and numerical integration of subsurface light transport

En synthèse d’images, reproduire les effets complexes de la lumière sur des matériaux transluminescents, tels que la cire, le marbre ou la peau, contribue grandement au réalisme d’une image. Malheureusement, ce réalisme supplémentaire est couteux en temps de calcul. Les modèles basés sur la théorie de la diffusion visent à réduire ce coût en simulant le comportement physique du transport de la lumière sous surfacique tout en imposant des contraintes de variation sur la lumière incidente et sortante. Une composante importante de ces modèles est leur application à évaluer hiérarchiquement l’intégrale numérique de l’illumination sur la surface d’un objet. Cette thèse révise en premier lieu la littérature actuelle sur la simulation réaliste de la transluminescence, avant d’investiguer plus en profondeur leur application et les extensions des modèles de diffusion en synthèse d’images. Ainsi, nous proposons et évaluons une nouvelle technique d’intégration numérique hiérarchique utilisant une nouvelle analyse fréquentielle de la lumière sortante et incidente pour adapter efficacement le taux d’échantillonnage pendant l’intégration. Nous appliquons cette théorie à plusieurs modèles qui correspondent à l’état de l’art en diffusion, octroyant une amélioration possible à leur efficacité et précision.

Acoustic radiation and scattering from cylindrical bodies and analysis of transducer arrays

New mathematical methods to analytically investigate linear acoustic radiation and scattering from cylindrical bodies and transducer arrays are presented. Three problems of interest involving cylinders in an infinite fluid are studied. In all the three problems, the Helmholtz equation is used to model propagation through the fluid and the beam patterns of arrays of transducers are studied. In the first problem, a method is presented to determine the omni-directional and directional far-field pressures radiated by a cylindrical transducer array in an infinite rigid cylindrical baffle. The solution to the Helmholtz equation and the displacement continuity condition at the interface between the array and the surrounding water are used to determine the pressure. The displacement of the surface of each transducer is in the direction of the normal to the array and is assumed to be uniform. Expressions are derived for the pressure radiated by a sector of the array vibrating in-phase, the entire array vibrating in-phase, and a sector of the array phase-shaded to simulate radiation from a rectangular piston. It is shown that the uniform displacement required for generating a source level of 220 dB ref. μPa @ 1m that is omni directional in the azimuthal plane is in the order of 1 micron for typical arrays. Numerical results are presented to show that there is only a small difference between the on-axis pressures radiated by phased cylindrical arrays and planar arrays. The problem is of interest because cylindrical arrays of projectors are often used to search for underwater objects. In the second problem, the errors, when using data-independent, classical, energy and split beam correlation methods, in finding the direction of arrival (DOA) of a plane acoustic wave, caused by the presence of a solid circular elastic cylindrical stiffener near a linear array of hydrophones, are investigated. Scattering from the effectively infinite cylinder is modeled using the exact axisymmetric equations of motion and the total pressures at the hydrophone locations are computed. The effect of the radius of the cylinder, a, the distance between the cylinder and the array, b, the number of hydrophones in the array, 2H, and the angle of incidence of the wave, α, on the error in finding the DOA are illustrated using numerical results. For an array that is about 30 times the wavelength and for small angles of incidence (α<10), the error in finding the DOA using the energy method is less than that using the split beam correlation method with beam steered to α; and in some cases, the error increases when b increases; and the errors in finding the DOA using the energy method and the split beam correlation method with beam steered to α vary approximately as a7 / 4 . The problem is of interest because elastic stiffeners – in nearly acoustically transparent sonar domes that are used to protect arrays of transducers – scatter waves that are incident on it and cause an error in the estimated direction of arrival of the wave. In the third problem, a high-frequency ray-acoustics method is presented and used to determine the interior pressure field when a plane wave is normally incident on a fluid cylinder embedded in another infinite fluid. The pressure field is determined by using geometrical and physical acoustics. The interior pressure is expressed as the sum of the pressures due to all rays that pass through a point. Numerical results are presented for ka = 20 to 100 where k is the acoustic wavenumber of the exterior fluid and a is the radius of the cylinder. The results are in good agreement with those obtained using field theory. The directional responses, to the plane wave, of sectors of a circular array of uniformly distributed hydrophones in the embedded cylinder are then computed. The sectors are used to simulate linear arrays with uniformly distributed normals by using delays. The directional responses are compared with the output from an array in an infinite homogenous fluid. These outputs are of interest as they are used to determine the direction of arrival of the plane wave. Numerical results are presented for a circular array with 32 hydrophones and 12 hydrophones in each sector. The problem is of interest because arrays of hydrophones are housed inside sonar domes and acoustic plane waves from distant sources are scattered by the dome filled with fresh water and cause deterioration in the performance of the array.

Water wave scattering by finite arrays of circular structures

The scattering of small amplitude water waves by a finite array of locally axisymmetric structures is considered. Regions of varying quiescent depth are included and their axisymmetric nature, together with a mild-slope approximation, permits an adaptation of well-known interaction theory which ultimately reduces the problem to a simple numerical calculation. Numerical results are given and effects due to regions of varying depth on wave loading and free-surface elevation are presented.