TY - JOUR A1 - Weis, Christopher A1 - Spiekermann, Georg A1 - Sternemann, Christian A1 - Harder, Manuel A1 - Vanko, Gyorgy A1 - Cerantola, Valerio A1 - Sahle, Christoph J. A1 - Forov, Yury A1 - Sakrowski, Robin A1 - Kupenko, Ilya A1 - Petitgirard, Sylvain A1 - Yavas, Hasan A1 - Bressler, Christian A1 - Gawelda, Wojciech A1 - Tolan, Metin A1 - Wilke, Max T1 - Combining X-ray K beta(1,3), valence-to-core, and X-ray Raman spectroscopy for studying Earth materials at high pressure and temperature BT - the case of siderite JF - Journal of analytical atomic spectrometry N2 - X-ray emission and X-ray Raman scattering spectroscopy are powerful tools to investigate the local electronic and atomic structure of high and low Z elements in situ. Notably, these methods can be applied for in situ spectroscopy at high pressure and high temperature using resistively or laser-heated diamond anvil cells in order to achieve thermodynamic conditions which appear in the Earth's interior. We present a setup for combined X-ray emission and X-ray Raman scattering studies at beamline P01 of PETRA III using a portable wavelength-dispersive von Hamos spectrometer together with the permanently installed multiple-analyzer Johann-type spectrometer. The capabilities of this setup are exemplified by investigating the iron spin crossover of siderite FeCO3 up to 49.3 GPa by measuring the Fe M2,3-edge and the Fe Kβ1,3 emission line simultaneously. With this setup, the Fe valence-to-core emission can be detected together with the Kβ1,3 emission line providing complementary information on the sample's electronic structure. By implementing a laser-heating device, we demonstrate the strength of using a von Hamos type spectrometer for spin state mapping at extreme conditions. Finally, we give different examples of low Z elements' absorption edges relevant for application in geoscience that are accessible with the Johann-type XRS spectrometer. With this setup new insights into the spin transition and compression mechanisms of Earth's mantle materials can be obtained of importance for comprehension of the macroscopic physical and chemical properties of the Earth's interior. Y1 - 2018 U6 - https://doi.org/10.1039/c8ja00247a SN - 0267-9477 SN - 1364-5544 VL - 34 IS - 2 SP - 384 EP - 393 PB - Royal Society of Chemistry CY - Cambridge ER - TY - JOUR A1 - Petitgirard, Sylvian A1 - Sahle, C. J. A1 - Weis, C. A1 - Gilmore, K. A1 - Spiekermann, Georg A1 - Tse, J. S. A1 - Wilke, Max A1 - Cavallari, C. A1 - Cerantola, V A1 - Sternemann, Christian T1 - Magma properties at deep Earth’s conditions from electronic structure of silica JF - Geochemical perspectives letters N2 - SiO(2 )is the main component of silicate melts and thus controls their network structure and physical properties. The compressibility and viscosities of melts at depth are governed by their short range atomic and electronic structure. We measured the O K-edge and the Si L-2,L-3-edge in silica up to 110 GPa using X-ray Raman scattering spectroscopy, and found a striking match to calculated spectra based on structures from molecular dynamic simulations. Between 20 and 27 GPa, Si-[4] species are converted into a mixture of Si-[5] and Si-[6] species and between 60 and 70 GPa, Si-[6] becomes dominant at the expense of Si-[5] with no further increase up to at least 110 GPa. Coordination higher than 6 is only reached beyond 140 GPa, corroborating results from Brillouin scattering. Network modifying elements in silicate melts may shift this change in coordination to lower pressures and thus magmas could be denser than residual solids at the depth of the core-mantle boundary. Y1 - 2019 U6 - https://doi.org/10.7185/geochemlet.1902 SN - 2410-339X SN - 2410-3403 VL - 9 SP - 32 EP - 37 PB - Association of Geochemistry CY - Paris ER - TY - JOUR A1 - Sahle, Christoph J. A1 - Niskanen, Johannes A1 - Schmidt, Christian A1 - Stefanski, Johannes A1 - Gilmore, Keith A1 - Forov, Yury A1 - Jahn, Sandro A1 - Wilke, Max A1 - Sternemann, Christian T1 - Cation Hydration in Supercritical NaOH and HCl Aqueous Solutions JF - The journal of physical chemistry : B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry N2 - We present a study of the local atomic environment of the oxygen atoms in the aqueous solutions of NaOH and HCl under simultaneous high-temperature and high-pressure conditions. Experimental nonresonant X-ray Raman scattering core-level spectra at the oxygen K-edge show systematic changes as a function of temperature and pressure. These systematic changes are distinct for the two different solutes and are described well by calculations within the Bethe- Salpeter formalism for snapshots from ab initio molecular dynamics simulations. The agreement between experimental and simulation results allows us to use the computations for a detailed fingerprinting analysis in an effort to elucidate the local atomic structure and hydrogen-bonding topology in these relevant solutions. We observe that both electrolytes, especially NaOH, enhance hydrogen bonding and tetrahedrality in the water structure at supercritical conditions, in particular in the vicinity of the hydration shells. This effect is accompanied with the association of the HCl and NaOH molecules at elevated temperatures. Y1 - 2017 U6 - https://doi.org/10.1021/acs.jpcb.7b09688 SN - 1520-6106 VL - 121 SP - 11383 EP - 11389 PB - American Chemical Society CY - Washington ER - TY - JOUR A1 - Weis, Christopher A1 - Sternemann, Christian A1 - Cerantola, Valerio A1 - Sahle, Christoph J. A1 - Spiekermann, Georg A1 - Harder, Manuel A1 - Forov, Yury A1 - Kononov, Alexander A1 - Sakrowski, Robin A1 - Yavas, Hasan A1 - Tolan, Metin A1 - Wilke, Max T1 - Pressure driven spin transition in siderite and magnesiosiderite single crystals JF - Scientific reports Y1 - 2017 U6 - https://doi.org/10.1038/s41598-017-16733-3 SN - 2045-2322 VL - 7 PB - Nature Publ. Group CY - London ER - TY - GEN A1 - Spiekermann, Georg A1 - Harder, M. A1 - Gilmore, Keith A1 - Zalden, Peter A1 - Sahle, Christoph J. A1 - Petitgirard, Sylvain A1 - Wilke, Max A1 - Biedermann, Nicole A1 - Weis, Thomas A1 - Morgenroth, Wolfgang A1 - Tse, John S. A1 - Kulik, E. A1 - Nishiyama, Norimasa A1 - Yavaş, Hasan A1 - Sternemann, Christian T1 - Persistent Octahedral Coordination in Amorphous GeO₂ Up to 100 GPa by Kβ'' X-Ray Emission Spectroscopy T2 - Postprints der Universität Potsdam Mathematisch-Naturwissenschaftliche Reihe N2 - We measure valence-to-core x-ray emission spectra of compressed crystalline GeO₂ up to 56 GPa and of amorphous GeO₂ up to 100 GPa. In a novel approach, we extract the Ge coordination number and mean Ge-O distances from the emission energy and the intensity of the Kβ'' emission line. The spectra of high-pressure polymorphs are calculated using the Bethe-Salpeter equation. Trends observed in the experimental and calculated spectra are found to match only when utilizing an octahedral model. The results reveal persistent octahedral Ge coordination with increasing distortion, similar to the compaction mechanism in the sequence of octahedrally coordinated crystalline GeO₂ high-pressure polymorphs. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 699 KW - rutile-type KW - glass KW - crystalline KW - pressures KW - complexes KW - silicon KW - oxygen KW - SIO₂ KW - MO KW - CU Y1 - 2019 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-427755 SN - 1866-8372 IS - 699 ER - TY - JOUR A1 - Spiekermann, Georg A1 - Harder, M. A1 - Gilmore, Keith A1 - Zalden, Peter A1 - Sahle, Christoph J. A1 - Petitgirard, Sylvain A1 - Wilke, Max A1 - Biedermann, Nicole A1 - Weis, Thomas A1 - Morgenroth, Wolfgang A1 - Tse, John S. A1 - Kulik, E. A1 - Nishiyama, Norimasa A1 - Yavaş, Hasan A1 - Sternemann, Christian T1 - Persistent Octahedral Coordination in Amorphous GeO₂ Up to 100 GPa by Kβ'' X-Ray Emission Spectroscopy JF - Physical Review X N2 - We measure valence-to-core x-ray emission spectra of compressed crystalline GeO₂ up to 56 GPa and of amorphous GeO₂ up to 100 GPa. In a novel approach, we extract the Ge coordination number and mean Ge-O distances from the emission energy and the intensity of the Kβ'' emission line. The spectra of high-pressure polymorphs are calculated using the Bethe-Salpeter equation. Trends observed in the experimental and calculated spectra are found to match only when utilizing an octahedral model. The results reveal persistent octahedral Ge coordination with increasing distortion, similar to the compaction mechanism in the sequence of octahedrally coordinated crystalline GeO₂ high-pressure polymorphs. KW - rutile-type KW - glass KW - crystalline KW - pressures KW - complexes KW - silicon KW - oxygen KW - SIO₂ KW - MO KW - CU Y1 - 2019 U6 - https://doi.org/10.1103/PhysRevX.9.011025 SN - 2469-9926 SN - 0556-2791 SN - 1050-2947 SN - 1094-1622 VL - 9 IS - 1 PB - American Physical Society by the American Institute of Physics CY - Melville, NY ER -