Simulations of magnetic Bragg scattering in transmission electron microscopy.

We have simulated the magnetic Bragg scattering in transmission electron microscopy in two antiferromagnetic compounds, NiO and LaMnAsO. This weak magnetic phenomenon was experimentally observed in NiO by Loudon (2012). We have computationally reproduced Loudon's experimental data, and for comparison we have performed calculations for the LaMnAsO compound as a more challenging case, containing lower concentration of magnetic elements and strongly scattering heavier non-magnetic elements. We have also described thickness and voltage dependence of the intensity of the antiferromagnetic Bragg spot for both compounds. We have considered lattice vibrations within two computational approaches, one assuming a static lattice with Debye-Waller smeared potentials, and another explicitly considering the atomic vibrations within the quantum excitations of phonons model (thermal diffuse scattering). The structural analysis shows that the antiferromagnetic Bragg spot appears in between (111) and (000) reflections for NiO, while for LaMnAsO the antiferromagnetic Bragg spot appears at the position of the (010) reflection in the diffraction pattern, which corresponds to a forbidden reflection of the crystal structure. Calculations predict that the intensity of the magnetic Bragg spot in NiO is significantly stronger than thermal diffuse scattering at room temperature. For LaMnAsO, the magnetic Bragg spot is weaker than the room-temperature thermal diffuse scattering, but its detection can be facilitated at reduced temperatures.

Intensity distribution profile of double Bragg scattering in the small-angle region from highly oriented pyrolytic graphite.

It is observed that radial streak patterns of double Bragg scattering appear in the small-angle X-ray scattering from highly oriented pyrolytic graphite (HOPG). The intensity profile of double Bragg scattering from an HOPG sample is calculated theoretically. Assuming that the c axes of the graphite crystallites in the HOPG sample are distributed around an orientation vector and their distribution function has a Gaussian form, it is found that the intensity profile of double Bragg scattering is expressed by a double Gaussian function of the scattering angle and the azimuthal angle of the streak. The calculated intensity profile is compared with the experimental one. The method developed in this article can be used to estimate the orientational distribution of crystallites in uniaxial polycrystalline materials.

Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol.

In the first paper of this series [Hoser & Madsen (2016). Acta Cryst. A72, 206-214], a new approach was introduced which enables the refinement of frequencies of normal modes obtained from ab initio periodic computations against single-crystal diffraction data. In this contribution, the performance of this approach is tested by refinement against data in the temperature range from 23 to 205 K on the molecular crystals of L-alanine, naphthalene and xylitol. The models, which are lattice-dynamical models derived at the Γ point of the Brillouin zone, are able to describe the atomic vibrations of L-alanine and naphthalene to a level where the residual densities are similar to those obtained from the independent atom model. For the more flexible molecule xylitol, larger deviations are found. Hydrogen ADPs (anisotropic displacement parameters) derived from the models are in similar or better agreement with neutron diffraction results than ADPs obtained by other procedures. The heat capacity calculated after normal mode refinement for naphthalene is in reasonable agreement with the heat capacity obtained from calorimetric measurements (to less than 1 cal mol-1 K-1 below 300 K), with deviations at higher temperatures indicating anharmonicity. Standard uncertainties and correlation of the refined parameters have been derived based on a Monte Carlo procedure. The uncertainties are quite small and probably underestimated.

UCN Production With a Single Crystal of Ortho-Deuterium.

The present paper reports on the preliminary experimental results concerning a new concept of ultracold neutron production with a single crystal converter of ortho-deuterium lying in the ground rotational state at the low temperature of about 10 K, which should make it possible to utilize a guided cold neutron beam instead of irradiating the converter material in the inside of high radiation fields. The successful observation of the clear Bragg scattering pattern from the single crystal converter and the reasonable results from the first experimental trial of the ultracold neutron production with the single crystal are shown.

Complete band gaps in a polyvinyl chloride (PVC) phononic plate with cross-like holes: numerical design and experimental verification.

In this work the existence of band gaps in a phononic polyvinyl chloride (PVC) plate with a square lattice of cross-like holes is numerically and experimentally investigated. First, a parametric analysis is carried out to find plate thickness and cross-like holes dimensions capable to nucleate complete band gaps. In this analysis the band structures of the unitary cell in the first Brillouin zone are computed by exploiting the Bloch-Floquet theorem. Next, time transient finite element analyses are performed to highlight the shielding effect of a finite dimension phononic region, formed by unitary cells arranged into four concentric square rings, on the propagation of guided waves. Finally, ultrasonic experimental tests in pitch-catch configuration across the phononic region, machined on a PVC plate, are executed and analyzed. Very good agreement between numerical and experimental results are found confirming the existence of the predicted band gaps.

Hybrid phononic crystal plates for lowering and widening acoustic band gaps.

We propose hybrid phononic-crystal plates which are composed of periodic stepped pillars and periodic holes to lower and widen acoustic band gaps. The acoustic waves scattered simultaneously by the pillars and holes in a relevant frequency range can generate low and wide acoustic forbidden bands. We introduce an alternative double-sided arrangement of the periodic stepped pillars for an enlarged pillars' head diameter in the hybrid structure and optimize the hole diameter to further lower and widen the acoustic band gaps. The lowering and widening effects are simultaneously achieved by reducing the frequencies of locally resonant pillar modes and prohibiting suitable frequency bands of propagating plate modes.