Thermodynamic properties and Debye-Waller factor of fee materials

We have calculated the equation of state and the various thermodynamic properties of monatomic fcc crystals by minimizing the Helmholtz free energy derived in the high temperature limit for the quasiharmonic theory, QH, and the lowest-order (cubic and quartic), 'A2, anharmonic terms of the perturbation theory, PT. The total energy in each case is obtained by adding the static energy. The calculation of the thermal properties was carried out for a nearest-neighbour central-force model of the fcc lattice by means of the appropriate thermodynamic relations. We have calculated the lattice constant, the thermal expansion, the coefficient of volume expansion, the specific heat at constant volume and at constant pressure, the isothermal and adiabatic bulk moduli, and the Griineisen parameter, for the rare-gas solids Kr and Xe, and gold. Morse potential and modified Morse potential were each used to represent the atomic interaction for the three fcc materials. For most of the calculated thermodynamic properties from the QH theory, the results for Kr and Xe with the modified Morse potential show an improvement over the results for the Morse potential when compared with the experimental data. However, the results of the 'A 2 equation of state with the modified Morse potential are in good agreement with experiment only in the case of the specific heat at constant volume and at constant pressure. For Au we have calculated the lattice contribution from the QH and 'A 2 PT and the electronic contribution to the thermal properties. The electronic contribution was taken into account by using the free electron model. The results of the thermodynamic properties calculated with the modified Morse potential were similar to those obtained with the Morse potential. U sing the minimized equation of state we also calculated the Mossbauer recoilless fraction for Kr and Xe and the Debye-Waller factor (DWF) for Pb, AI, eu, Ag, and Au. The Mossbauer recoilless fraction was obtained for the above two potentials and Lennard-Jones potential. The L-J potential gives the best agreement with experiment for Kr. No experimental data exists for Xe. At low temperature the calculated DWF results for Pb, AI, and eu show a good agreement with experimental values, but at high temperature the experimental DWF results increase very rapidly. For Ag the computed values were below the expected results at all temperatures. The DWF results of the modified Morse potential for Pb, AI, eu and Ag were slightly better than those of the Morse potential. In the case of Au the calculated values were in poor agreement with experimental results. We have calculated the quasiharmonic phonon dispersion curves for Kr, Xe, eu, Ag, and Au. The calculated and experimental results of the frequencies agree quite well for all the materials except for Au where the longitudinal modes show serious discrepancies with the experimental results. In addition, the two lowest-order anharmonic contributions to the phonon frequency were derived using the Green's function method. The A 2 phonon dispersion curves have been calculated only for eu, and the results were similar to those of the QH dispersion curves. Finally, an expression for the Griineisen parameter "( has been derived from the anharmonic frequencies, and calculated for these materials. The "( results are comparable with those obtained from the thermodynamic definition.

Measurements of Electromagnetic Shielding Effect Using Htsc Materials

A simple experimental set-up is described to measure the electromagnetic shielding property of high Tc superconducting samples. Measurements were performed using HTSC materials in the form of laser ablated thin films, powders and sintered pellets. Samples used were Gd-123 in pure and doped form as well as a few Bi-based superconducting ceramics. For comparison, similar measurements were carried out on metals like aluminium, copper and μ metal. Very effective shielding was observed for HTSC materials compared to the conventional materials mentioned above. However it also depended on the sample types and poor shielding was observed for powdered HTSC material in comparison to thin films prepared by laser ablation.

Oscillations in the open solar magnetic flux with a period of 1.68 years: imprint on galactic cosmic rays and implications for heliospheric shielding

An understanding of how the heliosphere modulates galactic cosmic ray (GCR) fluxes and spectra is important, not only for studies of their origin, acceleration and propagation in our galaxy, but also for predicting their effects (on technology and on the Earth’s environment and organisms) and for interpreting abundances of cosmogenic isotopes in meteorites and terrestrial reservoirs. In contrast to the early interplanetary measurements, there is growing evidence for a dominant role in GCR shielding of the total open magnetic flux, which emerges from the solar atmosphere and enters the heliosphere. In this paper, we relate a strong 1.68- year oscillation in GCR fluxes to a corresponding oscillation in the open solar magnetic flux and infer cosmic-ray propagation paths confirming the predictions of theories in which drift is important in modulating the cosmic ray flux.

NMR Chemical Shielding and Spin-Spin Coupling Constants of Liquid NH(3): A Systematic Investigation using the Sequential QM/MM Method

The NMR spin coupling parameters, (1)J(N,H) and (2)J(H,H), and the chemical shielding, sigma((15)N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate statistically uncorrelated configurations that are submitted to density functional theory calculations. Two different Lennard-Jones potentials are used in the liquid simulations. Electronic polarization is included in these two potentials via an iterative procedure with and without geometry relaxation, and the influence on the calculated properties are analyzed. B3LYP/aug-cc-pVTZ-J calculations were used to compute the V(N,H) constants in the interval of -67.8 to -63.9 Hz, depending on the theoretical model used. These can be compared with the experimental results of -61.6 Hz. For the (2)J(H,H) coupling the theoretical results vary between -10.6 to -13.01 Hz. The indirect experimental result derived from partially deuterated liquid is -11.1 Hz. Inclusion of explicit hydrogen bonded molecules gives a small but important contribution. The vapor-to-liquid shifts are also considered. This shift is calculated to be negligible for (1)J(N,H) in agreement with experiment. This is rationalized as a cancellation of the geometry relaxation and pure solvent effects. For the chemical shielding, U(15 N) Calculations at the B3LYP/aug-pcS-3 show that the vapor-to-liquid chemical shift requires the explicit use of solvent molecules. Considering only one ammonia molecule in an electrostatic embedding gives a wrong sign for the chemical shift that is corrected only with the use of explicit additional molecules. The best result calculated for the vapor to liquid chemical shift Delta sigma((15)N) is -25.2 ppm, in good agreement with the experimental value of -22.6 ppm.

X-ray spectroscopy applied to radiation shielding calculation in mammography

The protective shielding design of a mammography facility requires the knowledge of the scattered radiation by the patient and image receptor components. The shape and intensity of secondary x-ray beams depend on the kVp applied to the x-ray tube, target/filter combination, primary x-ray field size, and scattering angle. Currently, shielding calculations for mammography facilities are performed based on scatter fraction data for Mo/Mo target/filter, even though modern mammography equipment is designed with different anode/filter combinations. In this work we present scatter fraction data evaluated based on the x-ray spectra produced by a Mo/Mo, Mo/Rh and W/Rh target/filter, for 25, 30 and 35 kV tube voltages and scattering angles between 30 and 165 degrees. Three mammography phantoms were irradiated and the scattered radiation was measured with a CdZnTe detector. The primary x-ray spectra were computed with a semiempirical model based on the air kerma and HVL measured with an ionization chamber. The results point out that the scatter fraction values are higher for W/Rh than for Mo/Mo and Mo/Rh, although the primary and scattered air kerma are lower for W/Rh than for Mo/Mo and Mo/Rh target/filter combinations. The scatter fractions computed in this work were applied in a shielding design calculation in order to evaluate shielding requirements for each of these target/filter combinations. Besides, shielding requirements have been evaluated converting the scattered air kerma from mGy/week to mSv/week adopting initially a conversion coefficient from air kerma to effective dose as 1 Sv/Gy and then a mean conversion coefficient specific for the x-ray beam considered. Results show that the thickest barrier should be provided for Mo/Mo target/filter combination. They also point out that the use of the conversion coefficient from air kerma to effective dose as 1 Sv/Gy is conservatively high in the mammography energy range and overestimate the barrier thickness. (c) 2008 American Association of Physicists in Medicine.

Shielding of ionic interactions by sulfur dioxide in an ionic liquid

The effect of adding SO(2) on the structure and dynamics of 1-butyl-3-methylimidazolium bromide (BMIBr) was investigated by low-frequency Raman spectroscopy and molecular dynamics (MD) simulations. The MD simulations indicate that the long-range structure of neat BMIBr is disrupted resulting in a liquid with relatively low viscosity and high conductivity, but strong correlation of ionic motion persists in the BMIBr-SO(2) mixture due to ionic pairing. Raman spectra within the 5 < omega < 200 cm(-1) range at low temperature reveal the short-time dynamics, which is consistent with the vibrational density of states calculated by MD simulations. Several time correlation functions calculated by MD simulations give further insights on the structural relaxation of BMIBr-SO(2).

Electromagnetic shielding properties of polypyrrole/polyester composites in the 1–18 GHz frequency range

The dielectric characteristics of conducting polymer-coated textiles in the frequency range 1–18 GHz were investigated using a non-contact, non-destructive free space technique. Polypyrrole coatings were applied by solution polymerization on fabric substrates using a range of concentrations of para-toluene-2-sulfonic acid (pTSA) as dopant and ferric chloride as oxidant. The conducting polymer coatings exhibited dispersive permittivity behaviour with a decrease in real and imaginary components of complex permittivity as frequency increased in the range tested. Both the permittivity and the loss factor were affected by the polymerization time of the conductive coating. It was found that the total shielding efficiency of these conductive fabrics is significant at short polymerization times and increases to values exceeding 80% with longer polymerization times. The reflection contribution to electromagnetic shielding also increases with polymerization time.

Electromagnetic interference shielding and radiation absorption in thin polypyrrole films

Results of permittivity measurements, electromagnetic interference shielding effectiveness, and heat generation due to microwave absorption in conducting polymer coated textiles are reported and discussed. The intrinsically conducting polymer, polypyrrole, doped with anthraquinone-2-sulfonic acid (AQSA) or para-toluene-2-sulfonic acid (pTSA) was applied on textile substrates and the resulting materials were investigated in the frequency range 1–18 GHz. The 0.54 mm thick conducting textile/polypyrrole composites absorbed up to 49.5% of the incident 30–35 W microwave radiation. A thermography station was used to monitor the temperature of these composites during the irradiation process, where absorption was confirmed via visible heat losses. Samples with lower conductivity showed larger temperature increases caused by microwave absorption compared to samples with higher conductivity. A sample with an average sheet resistivity of 150 Ω/sq. showed a maximum temperature increase of 5.27 °C, whilst a sample with a lower resistivity (105 Ω/sq.) rose by 3.85 °C.

Stress-shielding as a cause of insertional tendinopathy: the operative technique of limited adductor tenotomy supports this theory

The aetiology of tendinopathy is poorly understood. A new hypothesis proposed argues that tendinopathy may not be purely a tensile injury, rather that altered mechanics such as compression or stress-shielding may be important. Both tendon compression and a decrease in tendon load (stress-shielding) will induce change in a tendon similar to that seen in an insertional tendinopathy.

Stress-shielding as a cause of tendinopathy is supported by the clinical success of operative release of adductor longus. This surgery releases the superficial section of the normal adductor longus tendon at a point distal to the insertion. This may have the effect of transferring stress from the superficial section of the tendon to the stress-shielded deeper portion, and the induction of normal loads in both the deeper and superficial portions of the tendon may assist in tendon recovery. This interesting hypothesis and clinical intervention require further investigation

UV-shielding ceramic nanoparticles synthesised by mechanochemcial processing

ZnO, TiO₂ and CeO₂ are known as UV-shielding ceramic materials that have advantages over organic UV absorbers for their photo-stability and non-hazardous nature to human bodies. However, they normally cause low transparency in the visible-light range due to light scattering by large particles, which is undesirable for many transparent UV-blocking applications in cosmetic and plastic industries. Light-scattering efficiency of particles can be drastically reduced by decreasing the particle sizes down below 100 nm. This paper reviews recent investigation on the synthesis of ZnO and CeO₂ nanoparticles by mechanochemical processing. The resulting particles had a significantly low degree of agglomeration, having mean particle sizes of ~ 25 nm and ~ 10 nm, respectively. The aqueous suspensions of the nanoparticles showed strong absorption in the UV-light range and high transmittance in the visible-light range. Mechanochemical processing offers the possibility of industrial-scale production of transparent UV-shielding ceramic particles for many applications.

Transparent uv-shielding films from organic small molecule-intercalated layered double hydroxide nanoplatelets/polymer composite

In this study, layered double hydroxide (LDH) with nitrate as the interlayer anion has been partially exfoliated in dimethyl sulfoxide (DMSO). Atomic force microscopy (AFM) images showed that both the lateral size and the thickness of the LDH nanoplatelets were decreased after DMSO treatment. Formation of transparent LDH suspension in DMSO was observed. Taking this advantage, we have prepared transparent LDH/ethylene-vinyl alcohol copolymer (EVOH) nanocomposite films using DMSO as the processing solvent. Organic small molecules, UV absorbers, were intercalated into the LDH interlayers to incorporate the UV-shielding property into the transparent composite films. The thermal stability of UV absorbers was considerably improved after intercalation, which was attributed to the electrostatic interaction between the guest UV absorbers and the host LDH layers. The prepared composite films were flexible and exhibited excellent UV-shielding capability, but had transmittance as high as 90% in the visible region. The effect of LDH filler on thermal and mechanical properties of the composite films was also examined.