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Author(s):  
Valeria Murgulov ◽  
Catherine Schweinle ◽  
Michael Daub ◽  
Harald Hillebrecht ◽  
Michael Fiederle ◽  
...  

AbstractSingle crystals of lead-free halide double perovskite Cs2AgBiBr6 sensor material manifest a remarkable potential for application in radiation detection and imaging. In this study, the purity and crystallinity of solution-grown Cs2AgBiBr6 single crystals with cubic Fm$$\overline{3}$$ 3 ¯ m symmetry have been corroborated by powder XRD measurements, while the single crystal XRD patterns reveal the dominant {111} lattice planes parallel to the sample surfaces. A wider range of lower resistivity values (106–109 Ωcm) was obtained from the I-V measurements compared to the 1.55 × 109–6.65 × 1010 Ωcm values from the van der Pauw method, which is typically higher for the Ag than for the carbon paint electrodes. Charge-carrier mobility values estimated from the SCLC method for the carbon paint-Cs2AgBiBr6 (1.90–4.82 cm2V−1 s−1) and the Ag-Cs2AgBiBr6 (0.58–4.54 cm2V−1 s−1) including the density of trap states (109–1010 cm−3) are comparable. Similar values of 1.89 cm2V−1 s−1 and 2.36 cm2V−1 s−1 are derived from the Hall effect measurements for a sample with carbon and Ag electrodes, respectively. The key electrical parameters including the X-ray photoresponse measurements indicate that the Cs2AgBiBr6 samples synthesized in this study satisfy requirements for radiation sensors. Graphical abstract


Author(s):  
Guangxia Jin ◽  
Guowei Sun ◽  
Cheng Fu ◽  
Chan Wang ◽  
Guoxia Ran ◽  
...  

Iridium nanoparticles (IrNPs) have shown intriguing enzyme-like activities, however, the mechanism behind their versatile enzymatic behaviors is still elusive. A new kind of IrNPs stabilized with β-cyclodextrin (CD) was prepared...


Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1493
Author(s):  
Soumya Mandal ◽  
Ashish Kumar Gupta ◽  
Braxton Hays Beavers ◽  
Vidit Singh ◽  
Jagdish Narayan ◽  
...  

Understanding the interfaces in heterostructures at an atomic scale is crucial in enabling the possibility to manipulate underlying functional properties in correlated materials. This work presents a detailed study on the atomic structures of heterogeneous interfaces in La0.7Sr0.3MnO3 (LSMO) film grown epitaxially on c-Al2O3 (0001) with a buffer layer of MgO. Using aberration-corrected scanning transmission electron microscopy, we detected nucleation of periodic misfit dislocations at the interfaces of the large misfit systems of LSMO/MgO and MgO/c-Al2O3 following the domain matching epitaxy paradigm. It was experimentally observed that the dislocations terminate with 4/5 lattice planes at the LSMO/MgO interface and with 12/13 lattice planes at the MgO/c-Al2O3 interface. This is consistent with theoretical predictions. Using the atomic-resolution image data analysis approach to generate atomic bond length maps, we investigated the atomic displacement in the LSMO/MgO and MgO/c-Al2O3 systems. Minimal presence of residual strain was shown at the respective interface due to strain relaxation following misfit dislocation formation. Further, based on electron energy-loss spectroscopy analysis, we confirmed an interfacial interdiffusion within two monolayers at both LSMO/MgO and MgO/c-Al2O3 interfaces. In essence, misfit dislocation configurations of the LSMO/MgO/c-Al2O3 system have been thoroughly investigated to understand atomic-scale insights on atomic structure and interfacial chemistry in these large misfit systems.


Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1208
Author(s):  
Valeria Murgulov ◽  
Catherine Schweinle ◽  
Michael Daub ◽  
Harald Hillebrecht ◽  
Michael Fiederle ◽  
...  

A recent publication on single crystals of two-dimensional, layered organic–inorganic (BA)2CsAgBiBr7 double perovskite (BA+ = ) suggested the great potential of this semiconductor material in the detection of X-ray radiation. Our powder XRD measurement confirms the crystallinity and purity of all samples that crystallise in the monoclinic space group , while the single crystal XRD measurements reveal the dominant {001} lattice planes. The structure–property relationship is reflected in the lower resistivity values determined from the van der Pauw measurements (1.65–9.16 × 1010 Ωcm) compared to those determined from the IV measurements (4.19 × 1011–2.67 × 1012 Ωcm). The density of trap states and charge-carrier mobilities, which are determined from the IV measurements, are 1.12–1.76 × 1011 cm–3 and 10−5–10−4 cm2V–1s–1, respectively. The X-ray photoresponse measurements indicate that the (BA)2CsAgBiBr7 samples synthesised in this study satisfy the requirements for radiation sensors. Further advances in crystal growth are required to reduce the density of defects and improve the performance of single crystals.


IUCrJ ◽  
2021 ◽  
Vol 8 (5) ◽  
Author(s):  
Uriel Vaknin ◽  
Dov Sherman ◽  
Semën Gorfman

Cleavage is the ability of single crystals to split easily along specifically oriented planes. This phenomenon is of great interest for materials' scientists. Acquiring the data regarding cleavage is essential for the understanding of brittle fracture, plasticity and strength, as well as for the prevention of catastrophic device failures. Unfortunately, theoretical calculations of cleavage energy are demanding and often unsuitable for high-throughput searches of cleavage planes in arbitrary crystal structures. A simplified geometrical approach (GALOCS = gaps locations in crystal structures) is suggested for predicting the most promising cleavage planes. GALOCS enumerates all the possible reticular lattice planes and calculates the plane-average electron density as a function of the position of the planes in the unit cell. The assessment of the cleavage ability of the planes is based on the width and depth of planar gaps in crystal structures, which appear when observing the planes lengthwise. The method is demonstrated on two-dimensional graphene and three-dimensional silicon, quartz and LiNbO3 structures. A summary of planar gaps in a few more inorganic crystal structures is also presented.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Nick R. Lutjes ◽  
Silang Zhou ◽  
Jordi Antoja-Lleonart ◽  
Beatriz Noheda ◽  
Václav Ocelík

AbstractTo obtain crystalline thin films of alpha-Quartz represents a challenge due to the tendency for the material towards spherulitic growth. Thus, understanding the mechanisms that give rise to spherulitic growth can help regulate the growth process. Here the spherulitic type of 2D crystal growth in thin amorphous Quartz films was analyzed by electron back-scatter diffraction (EBSD). EBSD was used to measure the size, orientation, and rotation of crystallographic grains in polycrystalline SiO2 and GeO2 thin films with high spatial resolution. Individual spherulitic Quartz crystal colonies contain primary and secondary single crystal fibers, which grow radially from the colony center towards its edge, and fill a near circular crystalline area completely. During their growth, individual fibers form so-called rotational crystals, when some lattice planes are continuously bent. The directions of the lattice rotation axes in the fibers were determined by an enhanced analysis of EBSD data. A possible mechanism, including the generation of the particular type of dislocation(s), is suggested.


2021 ◽  
Vol 54 (3) ◽  
Author(s):  
Gert Nolze ◽  
Tomasz Tokarski ◽  
Łukasz Rychłowski ◽  
Grzegorz Cios ◽  
Aimo Winkelmann

A new software is presented for the determination of crystal lattice parameters from the positions and widths of Kikuchi bands in a diffraction pattern. Starting with a single wide-angle Kikuchi pattern of arbitrary resolution and unknown phase, the traces of all visibly diffracting lattice planes are manually derived from four initial Kikuchi band traces via an intuitive graphical user interface. A single Kikuchi bandwidth is then used as reference to scale all reciprocal lattice point distances. Kikuchi band detection, via a filtered Funk transformation, and simultaneous display of the band intensity profile helps users to select band positions and widths. Bandwidths are calculated using the first derivative of the band profiles as excess-deficiency effects have minimal influence. From the reciprocal lattice, the metrics of possible Bravais lattice types are derived for all crystal systems. The measured lattice parameters achieve a precision of <1%, even for good quality Kikuchi diffraction patterns of 400 × 300 pixels. This band-edge detection approach has been validated on several hundred experimental diffraction patterns from phases of different symmetries and random orientations. It produces a systematic lattice parameter offset of up to ±4%, which appears to scale with the mean atomic number or the backscatter coefficient.


Metals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 774
Author(s):  
Chris A. Simpson ◽  
David M. Knowles ◽  
Mahmoud Mostafavi

Accurate residual lattice strain measurements are highly dependent upon the precision of the diffraction peak location and the underlying microstructure suitability. The suitability of the microstructure is related to the requirement for valid powder diffraction sampling statistics and the associated number of appropriately orientated illuminated. In this work, these two sources of uncertainty are separated, and a method given for both the quantification of errors associated with insufficient grain sampling statistics and minimization of the total lattice strain measurement uncertainty. It is possible to reduce the total lattice strain measurement uncertainty by leveraging diffraction peak measurements made at multiple azimuthal angles. Lattice strain measurement data acquired during eight synchrotron X-ray diffraction experiments, monochromatic and energy dispersive, has been assessed as per this approach, with microstructural suitability being seen to dominate total measurement uncertainty when the number of illuminated grains was <106. More than half of the studied experimental data fell into this category, with a severe underestimation of total strain measurement uncertainty being possible when microstructural suitability is not considered. To achieve a strain measurement uncertainty under 10−4, approximately 3×105 grains must be within the sampled gauge volume, with this value varying with the multiplicity of the family of lattice planes under study. Where additional azimuthally arrayed data are available an in-plane lattice strain tensor can be extracted. This improves overall strain measurement accuracy and an uncertainty under 10−4 can then be achieved with just 4×104 grains.


Author(s):  
Kannan M. Krishnan

X-rays diffraction is fundamental to understanding the structure and crystallography of biological, geological, or technological materials. X-rays scatter predominantly by the electrons in solids, and have an elastic (coherent, Thompson) and an inelastic (incoherent, Compton) component. The atomic scattering factor is largest (= Z) for forward scattering, and decreases with increasing scattering angle and decreasing wavelength. The amplitude of the diffracted wave is the structure factor, F hkl, and its square gives the intensity. In practice, intensities are modified by temperature (Debye-Waller), absorption, Lorentz-polarization, and the multiplicity of the lattice planes involved in diffraction. Diffraction patterns reflect the symmetry (point group) of the crystal; however, they are centrosymmetric (Friedel law) even if the crystal is not. Systematic absences of reflections in diffraction result from glide planes and screw axes. In polycrystalline materials, the diffracted beam is affected by the lattice strain or grain size (Scherrer equation). Diffraction conditions (Bragg Law) for a given lattice spacing can be satisfied by varying θ or λ — for study of single crystals θ is fixed and λ is varied (Laue), or λ is fixed and θ varied to study powders (Debye-Scherrer), polycrystalline materials (diffractometry), and thin films (reflectivity). X-ray diffraction is widely applied.


Metals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 719
Author(s):  
Frank Kümmel ◽  
Andreas Kirchmayer ◽  
Cecilia Solís ◽  
Michael Hofmann ◽  
Steffen Neumeier ◽  
...  

Polycrystalline Ni-based superalloys are one of the most frequently used materials for high temperature load-bearing applications due to their superior mechanical strength and chemical resistance. In this paper, we presented an in situ diffraction study on the tensile deformation behavior of the polycrystalline Ni-based superalloy VDM® Alloy 780 at temperatures up to 500 °C performed at the STRESS-SPEC neutron diffractometer at the Heinz Maier-Leibnitz Zentrum. A detailed microstructural investigation was carried out by electron microscopy before and after testing. The results of these studies allowed us to determine the deformation mechanism in the differently orientated grains. It is shown that the deformation behavior, which is mainly dislocation motion and shearing of the γ′-precipitates, does not change at this temperature range. The deformation is strongly anisotropic and depends on the grain orientation. The macroscopic hardening can mainly be attributed to plastic deformation in grains, where the (200) lattice planes were orientated perpendicular to the loading direction. Accordingly, a remaining lattice strain and high dislocation density were detected predominantly in these grains.


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