Technische Universität Bergakademie Freiberg

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Browsing Technische Universität Bergakademie Freiberg by Subject "3::32::307::307-01"

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  • ItemOpen Access
    Controlling structural instability in the Cu$_{12-x}$Ni$_x$Sb$_4$S$_{13}$ ($x$\,=\,0, 0.05, 0.2, 0.5) tetrahedrites
    (Technische Universität Bergakademie Freiberg, 2026-01-08) Bolielyi, Oleksandr; Dobrozhan, Oleksandr; Levytskyi, Volodymyr; Tsirlin, Alexander A.; Pshenychnyi, Roman; Leithe-Jasper, Andreas; Gumeniuk, Roman
    Cu$_{12-x}$Ni$_x$Sb$_4$S$_{13}$ ($x\,=\,0, 0.05, 0.2, 0.5$) tetrahedrites were synthesized by the polyol method. Measurements of magnetic susceptibility, specific heat capacity as well as electrical and thermal transport properties indicated a structural phase transition (SPT) of 1$^{\mathrm{st}}$ order at $T_k\,=\,75-85$\,K, which is accompanied by strong changes in electronic density of states (EDOS) and entropy for $x\,=\,0, 0.05, 0.2$ whereas only weak changes were observed at $x\,=\,0.5$. However, further temperature dependent synchrotron high-resolution powder X-ray diffraction (HR PXRD) studies indicated compounds with Ni-content $x\,=\,0$ and 0.5 to remain body-centered cubic [space group (SG) $I\bar{4}3m$, $a\,\approx\,10.4(1)$\,\AA] down to 10\,K, whereas crystal structures of $x\,=\,0, 0.05$ and 0.2 became tetragonal, (SG $P\bar{4}c2$, $a_\mathrm{tetr}\,\approx\,a_\mathrm{cub}\sqrt{2}$, $c_\mathrm{tetr}\,\approx\,a_\mathrm{cub}$) below $T_k$. Comparing changes of EDOS at the Fermi level [$\Delta N^{(E_\mathrm{F})}$] deduced from magnetic and thermodynamic data with those calculated from density functional theory (DFT) assuming the validity of the rigid-band approximation, we found $\Delta N^{(E_\mathrm{F})}_\mathrm{theor}\,\approx\,0$ when compared with cubic and tetragonal arragements for Cu$_{11.5x}$Ni$_{0.5}$Sb$_4$S$_{13}$, which indicate the latter to be unstable. This study shows that SPT in tetrahedites is facilitated by the presence of minor amount of a dopant.
  • ItemPublic Metadata
    GRK 2802: Dislocation-induced local symmetry reduction in single-crystal KNbO3 observed by Raman spectroscopy
    (Technische Universität Bergakademie Freiberg, 2026-01-12) Drechsler, Felix; Himcinschi, Cameliu; Preuß, Oliver; Fang, Xufei; Kortus, Jens
    In recent years, dislocation-tuned functionalized ceramics have become one of the focal points of modern materials research due to their outstanding properties. These range from improved electrical conductivity and ferroelectric properties to dislocation-enhanced toughening and superconductivity, caused by local strain fields. The aim of this work is to investigate the dislocation-induced structural changes in single-crystal KNbO3 by micro-Raman spectroscopy. Dislocation-rich regions with tailored densities have been generated using the Brinell indenter scratching method. The influence of the dislocations on the single-crystal structure can be observed in the Raman spectra. The activation of additional Raman modes is observed, which does not occur in regions of low dislocation density. This observation is confirmed by DFT calculations of vibrational modes and is attributed to a reduction in the crystal symmetry due to increased defect densities in plastically deformed KNbO3. In addition, an increase in compressive stress at higher dislocation densities can be demonstrated by a blueshift in Raman mode positions.
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    GRK 2802: Extra-carbonization of biochar pellets obtained after co-torrefaction and co-pyrolysis with bituminous coal
    (Technische Universität Bergakademie Freiberg, 2025-11-28) Koveria, Andrii; Zuber, Jan; Himcinschi, Cameliu; Vogt, Carla; Richter, Julia
    The paper investigates the chemical and structural changes in biochar pellets resulting from the co-torrefaction and co-pyrolysis of pine wood (Pinus sylvestris) pellets with bituminous coal at a 1:1 ratio at 300, 500, and 700 °C. At 500 °C co-pyrolysis, noticeable changes occur in biochar during co-treatment with coal, as observed by Fourier-transform infrared spectroscopy (FT-IR), graphite-assisted laser desorption/ionization-Fourier transform ion cyclotron resonance mass spectrometry (GALDI-FT-ICR-MS), and Raman spectroscopy compared to individual pyrolysis. Proximate and ultimate analyses show an increase in carbon content and decreases in volatile matter, oxygen, and hydrogen in co-treated biochar pellets. FT-IR and van Krevelen plots indicate compounds with lower O/C ratios and fewer oxygen-rich functionalities. Raman spectroscopy shows that, at 300 and 500 °C, co-pyrolyzed biochar pellets have slightly more structural ordering and less disorder than biochar pellets from individual pyrolysis. This suggests that co-processing allows the creation of a more ordered aromatic carbon structure. GALDI-FT-ICR-MS indicates an increase in condensed aromatic hydrocarbons at the expense of lignin-like and oxygen-rich structures compared with individual pyrolysis. Specifically, 500 °C co-pyrolysis shifts biochar pellets composition toward lower O/C ratios (0–0.3); products are enriched in condensed aromatic hydrocarbons and occupy van Krevelen regions with low O/C (0–0.2) and H/C (0.4–0.8). The results demonstrate extra-carbonization effects in biochar pellets during co-pyrolysis with bituminous coal at 500 and 700 °C.