First-principles calculation of carrier-phonon scattering in n-type Si1−xGex alloys

First-principles electronic structure methods are used to find the rates of inelastic intravalley and intervalley n-type carrier scattering in Si1-xGex alloys. Scattering parameters for all relevant Delta and L intra- and intervalley scattering are calculated. The short-wavelength acoustic and the optical phonon modes in the alloy are computed using the random mass approximation, with interatomic forces calculated in the virtual crystal approximation using density functional perturbation theory. Optical phonon and intervalley scattering matrix elements are calculated from these modes of the disordered alloy. It is found that alloy disorder has only a small effect on the overall inelastic intervalley scattering rate at room temperature. Intravalley acoustic scattering rates are calculated within the deformation potential approximation. The acoustic deformation potentials are found directly and the range of validity of the deformation potential approximation verified in long-wavelength frozen phonon calculations. Details of the calculation of elastic alloy scattering rates presented in an earlier paper are also given. Elastic alloy disorder scattering is found to dominate over inelastic scattering, except for almost pure silicon (x approximate to 0) or almost pure germanium (x approximate to 1), where acoustic phonon scattering is predominant. The n-type carrier mobility, calculated from the total (elastic plus inelastic) scattering rate, using the Boltzmann transport equation in the relaxation time approximation, is in excellent agreement with experiments on bulk, unstrained alloys..

Acoustic Propagation over Periodic and Quasi-Period Rough Surfaces Proceedings

Numerical techniques such as the Boundary Element Method, Finite Element Method and Finite Difference Time Domain have been used widely to investigate plane and curved wave-front scattering by rough surfaces. For certain shapes of roughness elements (cylinders, semi-cylinders and ellipsoids) there are semi-analytical alternatives. Here, we present a theory for multiple scattering by cylinders on a hard surface to investigate effects due to different roughness shape, the effects of vacancies and variation of roughness element size on the excess attenuation due to a periodically rough surfaces.

Generalized hydrodynamics of a (1+1)-dimensional integrable scattering theory with roaming trajectories

The emergence of hydrodynamic features in off-equilibrium (1 + 1)-dimensional integrable quantum systems has been the object of increasing attention in recent years. In this Master Thesis, we combine Thermodynamic Bethe Ansatz (TBA) techniques for finite-temperature quantum field theories with the Generalized Hydrodynamics (GHD) picture to provide a theoretical and numerical analysis of Zamolodchikov’s staircase model both at thermal equilibrium and in inhomogeneous generalized Gibbs ensembles. The staircase model is a diagonal (1 + 1)-dimensional integrable scattering theory with the remarkable property of roaming between infinitely many critical points when moving along a renormalization group trajectory. Namely, the finite-temperature dimensionless ground-state energy of the system approaches the central charges of all the minimal unitary conformal field theories (CFTs) M_p as the temperature varies. Within the GHD framework we develop a detailed study of the staircase model’s hydrodynamics and compare its quite surprising features to those displayed by a class of non-diagonal massless models flowing between adjacent points in the M_p series. Finally, employing both TBA and GHD techniques, we generalize to higher-spin local and quasi-local conserved charges the results obtained by B. Doyon and D. Bernard [1] for the steady-state energy current in off-equilibrium conformal field theories.

Analytical methods for modeling elastic metasurfaces

This dissertation aims at developing advanced analytical tools able to model surface waves propagating in elastic metasurfaces. In particular, four different objectives are defined and pursued throughout this work to enrich the description of the metasurface dynamics. First, a theoretical framework is developed to describe the dispersion properties of a seismic metasurface composed of discrete resonators placed on a porous medium considering part of it fully saturated. Such a model combines classical elasticity theory, Biot’s poroelasticity and an effective medium approach to describe the metasurface dynamics and its coupling with the poroelastic substrate. Second, an exact formulation based on the multiple scattering theory is developed to extend the two-dimensional classical Lamb’s problem to the case of an elastic half-space coupled to an arbitrary number of discrete surface resonators. To this purpose, the incident wavefield generated by a harmonic source and the scattered field generated by each resonator are calculated. The substrate wavefield is then obtained as solutions of the coupled problem due to the interference of the incident field and the multiple scattered fields of the oscillators. Third, the above discussed formulation is extended to three-dimensional contexts. The purpose here is to investigate the dynamic behavior and the topological properties of quasiperiodic elastic metasurfaces. Finally, the multiple scattering formulation is extended to model flexural metasurfaces, i.e., an array of thin plates. To this end, the resonant plates are modeled by means of their equivalent impedance, derived by exploiting the Kirchhoff plate theory. The proposed formulation permits the treatment of a general flexural metasurface, with no limitation on the number of plates and the configuration taken into account. Overall, the proposed analytical tools could pave the way for a better understanding of metasurface dynamics and their implementation in engineered devices.

Communication: Transient Anion States Of Phenol…(h₂o)n (n = 1, 2) Complexes: Search For Microsolvation Signatures.

We report on the shape resonance spectra of phenol-water clusters, as obtained from elastic electron scattering calculations. Our results, along with virtual orbital analysis, indicate that the well-known indirect mechanism for hydrogen elimination in the gas phase is significantly impacted on by microsolvation, due to the competition between vibronic couplings on the solute and solvent molecules. This fact suggests how relevant the solvation effects could be for the electron-driven damage of biomolecules and the biomass delignification [E. M. de Oliveira et al., Phys. Rev. A 86, 020701(R) (2012)]. We also discuss microsolvation signatures in the differential cross sections that could help to identify the solvated complexes and access the composition of gaseous admixtures of these species.

Reference Values For High-density Lipoprotein Particle Size And Volume By Dynamic Light Scattering In A Brazilian Population Sample And Their Relationships With Metabolic Parameters.

Current data indicate that the size of high-density lipoprotein (HDL) may be considered an important marker for cardiovascular disease risk. We established reference values of mean HDL size and volume in an asymptomatic representative Brazilian population sample (n=590) and their associations with metabolic parameters by gender. Size and volume were determined in HDL isolated from plasma by polyethyleneglycol precipitation of apoB-containing lipoproteins and measured using the dynamic light scattering (DLS) technique. Although the gender and age distributions agreed with other studies, the mean HDL size reference value was slightly lower than in some other populations. Both HDL size and volume were influenced by gender and varied according to age. HDL size was associated with age and HDL-C (total population); non- white ethnicity and CETP inversely (females); HDL-C and PLTP mass (males). On the other hand, HDL volume was determined only by HDL-C (total population and in both genders) and by PLTP mass (males). The reference values for mean HDL size and volume using the DLS technique were established in an asymptomatic and representative Brazilian population sample, as well as their related metabolic factors. HDL-C was a major determinant of HDL size and volume, which were differently modulated in females and in males.

Analysis of the tip roundness effects on the micro- and macroindentation response of elastic-plastic materials

In this work, the effects of indenter tip roundness oil the load-depth indentation curves were analyzed using finite element modeling. The tip roundness level was Studied based on the ratio between tip radius and maximum penetration depth (R/h(max)), which varied from 0.02 to 1. The proportional Curvature constant (C), the exponent of depth during loading (alpha), the initial unloading slope (S), the correction factor (beta), the level of piling-up or sinking-in (h(c)/h(max)), and the ratio h(max)/h(f) are shown to be strongly influenced by the ratio R/h(max). The hardness (H) was found to be independent of R/h(max) in the range studied. The Oliver and Pharr method was successful in following the variation of h(c)/h(max) with the ratio R/h(max) through the variation of S with the ratio R/h(max). However, this work confirmed the differences between the hardness values calculated using the Oliver-Pharr method and those obtained directly from finite element calculations; differences which derive from the error in area calculation that Occurs when given combinations of indented material properties are present. The ratio of plastic work to total work (W(p)/W(t)) was found to be independent of the ratio R/h(max), which demonstrates that the methods for the Calculation of mechanical properties based on the *indentation energy are potentially not Susceptible to errors caused by tip roundness.

Analysis of the effects of conical indentation variables on the indentation response of elastic-plastic materials through factorial design of experiment

In this work, the effects of conical indentation variables on the load-depth indentation curves were analyzed using finite element modeling and dimensional analysis. A factorial design 2(6) was used with the aim of quantifying the effects of the mechanical properties of the indented material and of the indenter geometry. Analysis was based on the input variables Y/E, R/h(max), n, theta, E, and h(max). The dimensional variables E and h(max) were used such that each value of dimensionless Y/E was obtained with two different values of E and each value of dimensionless R/h(max) was obtained with two different h(max) values. A set of dimensionless functions was defined to analyze the effect of the input variables: Pi(1) = P(1)/Eh(2), Pi(2) = h(c)/h, Pi(3) = H/Y, Pi(4) = S/Eh(max), Pi(6) = h(max)/h(f) and Pi(7) = W(P)/W(T). These six functions were found to depend only on the dimensionless variables studied (Y/E, R/h(max), n, theta). Another dimension less function, Pi(5) = beta, was not well defined for most of the dimensionless variables and the only variable that provided a significant effect on beta was theta. However, beta showed a strong dependence on the fraction of the data selected to fit the unloading curve, which means that beta is especially Susceptible to the error in the Calculation of the initial unloading slope.

Using the ultrasound and instrumented indentation techniques to measure the elastic modulus of engineering materials

Currently, the acoustic and nanoindentation techniques are two of the most used techniques for material elastic modulus measurement. In this article fundamental principles and limitations of both techniques are shown and discussed. Last advances in nanoindentation technique are also reviewed. An experimental study in ceramic, metallic, composite and single crystals was also done. Results shown that ultrasonic technique is capable to provide results in agreement with those reported in literature. However, ultrasonic technique does not allow measuring the elastic modulus of some small samples and single crystals. On the other hand, the nanoindentation technique estimates the elastic modulus values in reasonable agreement with those measured by acoustic methods, particularly in amorphous materials, while in some policristaline materials some deviation from expected values was obtained.

Quasiharmonic elastic constants corrected for deviatoric thermal stresses

The quasiharmonic approximation (QHA), in its simplest form also called the statically constrained (SC) QHA, has been shown to be a straightforward method to compute thermoelastic properties of crystals. Recently we showed that for noncubic solids SC-QHA calculations develop deviatoric thermal stresses at high temperatures. Relaxation of these stresses leads to a series of corrections to the free energy that may be taken to any desired order, up to self-consistency. Here we show how to correct the elastic constants obtained using the SC-QHA. We exemplify the procedure by correcting to first order the elastic constants of MgSiO(3) perovskite and MgSiO(3) postperovskite, the major phases of the Earth's lower mantle. We show that this first-order correction is quite satisfactory for obtaining the aggregated elastic averages of these minerals and their velocities in the lower mantle. This type of correction is also shown to be applicable to experimental measurements of elastic constants in situations where deviatoric stresses can develop, such as in diamond-anvil cells.

Electromagnetic energy within a magnetic infinite cylinder and scattering properties for oblique incidence

We analytically calculate the time-averaged electromagnetic energy stored inside a nondispersive magnetic isotropic cylinder that is obliquely irradiated by an electromagnetic plane wave. An expression for the optical-absorption efficiency in terms of the magnetic internal coefficients is also obtained. In the low absorption limit, we derive a relation between the normalized internal energy and the optical-absorption efficiency that is not affected by the magnetism and the incidence angle. This relation, indeed, seems to be independent of the shape of the scatterer. This universal aspect of the internal energy is connected to the transport velocity and consequently to the diffusion coefficient in the multiple scattering regime. Magnetism favors high internal energy for low size parameter cylinders, which leads to a low diffusion coefficient for electromagnetic propagation in 2D random media. (C) 2010 Optical Society of America

Analysis of breast cancer by small angle X-ray scattering (SAXS)

Small angle X-ray scattering (SAXS) images of normal breast tissue and benign and malignant breast tumour tissues, fixed in formalin, were measured at the momentum transfer range of 0.063 nm(-1) <= q (=4 pi sin(theta/2)/lambda) <= 2.720 nm(-1). Four intrinsic parameters were extracted from the scattering profiles (1D SAXS image reduced) and, from the combination of these parameters, another three parameters were also created. All parameters, intrinsic and derived, were subject to discriminant analysis, and it was verified that parameters such as the area of diffuse scatter at the momentum transfer range 0.50 <= q <= 0.56 nm(-1), the ratio between areas of fifth-order axial and third-order lateral peaks and third-order axial spacing provide the most significant information for diagnosis (p < 0.001). Thus, in this work it was verified that by combining these three parameters it was possible to classify human breast tissues as normal, benign lesion or malignant lesion with a sensitivity of 83% and a specificity of 100%.

Structure of disordered gold-polymer thin films using small angle x-ray scattering

We have investigated the structure of disordered gold-polymer thin films using small angle x-ray scattering and compared the results with the predictions of a theoretical model based on two approaches-a structure form factor approach and the generalized Porod law. The films are formed of polymer-embedded gold nanoclusters and were fabricated by very low energy gold ion implantation into polymethylmethacrylate (PMMA). The composite films span (with dose variation) the transition from electrically insulating to electrically conducting regimes, a range of interest fundamentally and technologically. We find excellent agreement with theory and show that the PMMA-Au films have monodispersive or polydispersive characteristics depending on the implanted ion dose. (C) 2010 American Institute of Physics. [doi:10.1063/1.3493241]

Comparative electron temperature measurements of Thomson scattering and electron cyclotron emission diagnostics in TCABR plasmas

We present the first simultaneous measurements of the Thomson scattering and electron cyclotron emission radiometer diagnostics performed at TCABR tokamak with Alfven wave heating. The Thomson scattering diagnostic is an upgraded version of the one previously installed at the ISTTOK tokamak, while the electron cyclotron emission radiometer employs a heterodyne sweeping radiometer. For purely Ohmic discharges, the electron temperature measurements from both diagnostics are in good agreement. Additional Alfven wave heating does not affect the capability of the Thomson scattering diagnostic to measure the instantaneous electron temperature, whereas measurements from the electron cyclotron emission radiometer become underestimates of the actual temperature values. (C) 2010 American Institute of Physics. [doi:10.1063/1.3494379]