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Publisher: Copenhagen : Munksgaard ×

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    Scanning X-ray nanodiffraction from ferroelectric domains in strained K0.75Na0.25NbO3 epitaxial films grown on (110) TbScO3
    (Copenhagen : Munksgaard, 2017) Schmidbauer, Martin; Hanke, Michael; Kwasniewski, Albert; Braun, Dorothee; von Helden, Leonard; Feldt, Christoph; Leake, Steven John; Schwarzkopf, Jutta
    Scanning X-ray nanodiffraction on a highly periodic ferroelectric domain pattern of a strained K0.75Na0.25NbO3 epitaxial layer has been performed by using a focused X-ray beam of about 100 14;nm probe size. A 90°-rotated domain variant which is aligned along [1 2]TSO has been found in addition to the predominant domain variant where the domains are aligned along the [12]TSO direction of the underlying (110) TbScO3 (TSO) orthorhombic substrate. Owing to the larger elastic strain energy density, the 90°-rotated domains appear with significantly reduced probability. Furthermore, the 90°-rotated variant shows a larger vertical lattice spacing than the 0°-rotated domain variant. Calculations based on linear elasticity theory substantiate that this difference is caused by the elastic anisotropy of the K0.75Na0.25NbO3 epitaxial layer.
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    X-ray diffraction reveals the amount of strain and homogeneity of extremely bent single nanowires
    (Copenhagen : Munksgaard, 2020) Davtyan, Arman; Kriegner, Dominik; Holý, Václav; AlHassan, Ali; Lewis, Ryan B.; McDermott, Spencer; Geelhaar, Lutz; Bahrami, Danial; Anjum, Taseer; Ren, Zhe; Richter, Carsten; Novikov, Dmitri; Müller, Julian; Butz, Benjamin; Pietsch, Ullrich
    Core-shell nanowires (NWs) with asymmetric shells allow for strain engineering of NW properties because of the bending resulting from the lattice mismatch between core and shell material. The bending of NWs can be readily observed by electron microscopy. Using X-ray diffraction analysis with a micro- and nano-focused beam, the bending radii found by the microscopic investigations are confirmed and the strain in the NW core is analyzed. For that purpose, a kinematical diffraction theory for highly bent crystals is developed. The homogeneity of the bending and strain is studied along the growth axis of the NWs, and it is found that the lower parts, i.e. close to the substrate/wire interface, are bent less than the parts further up. Extreme bending radii down to ∼3 μm resulting in strain variation of ∼2.5% in the NW core are found. © 2020.
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    Dynamical X-ray diffraction imaging of voids in dislocation-free high-purity germanium single crystals
    (Copenhagen : Munksgaard, 2020) Gradwohl, Kevin-P.; Danilewsky, Andreas N.; Roder, Melissa; Schmidbauer, Martin; Janicskó-Csáthy, József; Gybin, Alexander; Abrosimov, Nikolay; Sumathi, R. Radhakrishnan
    White-beam X-ray topography has been performed to provide direct evidence of micro-voids in dislocation-free high-purity germanium single crystals. The voids are visible because of a dynamical diffraction contrast. It is shown that voids occur only in dislocation-free parts of the crystal and do not show up in regions with homogeneous and moderate dislocation density. It is further suggested that the voids originate from clustering of vacancies during the growth process. A general method is proposed to verify the presence of voids for any crystalline material of high structural perfection.
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    Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
    (Copenhagen : Munksgaard, 2019) Zagorac, D.; Müller, H.; Ruehl, S.; Zagorac, J.; Rehme, S.
    The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.