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    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>5626</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>Springer</publisherName>
    <publisherPlace/>
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    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Local structure and magnetic properties of a nanocrystalline Mn-rich Cantor alloy thin film down to the atomic scale</title>
    <abstract language="eng">The huge atomic heterogeneity of high-entropy materials along with a possibility to unravel the behavior of individual components at the atomic scale suggests a great promise in designing new compositionally complex systems with the desired multi-functionality. Herein, we apply multi-edge X-ray absorption spectroscopy (extended X-ray absorption fine structure (EXAFS), X-ray absorption near edge structure (XANES), and X-ray magnetic circular dichroism (XMCD)) to probe the structural, electronic, and magnetic properties of all individual constituents in the single-phase face-centered cubic (fcc)-structured nanocrystalline thin film of Cr20Mn26Fe18Co19Ni17 (at.%) high-entropy alloy on the local scale. The local crystallographic ordering and component-dependent lattice displacements were explored within the reverse Monte Carlo approach applied to EXAFS spectra collected at the K absorption edges of several constituents at room temperature. A homogeneous short-range fcc atomic environment around the absorbers of each type with very similar statistically averaged interatomic distances (2.54–2.55 Å) to their nearest-neighbors and enlarged structural relaxations of Cr atoms were revealed. XANES and XMCD spectra collected at the L2,3 absorption edges of all principal components at low temperature from the oxidized and in situ cleaned surfaces were used to probe the oxidation states, the changes in the electronic structure, and magnetic behavior of all constituents at the surface and in the sub-surface volume of the film. The spin and orbital magnetic moments of Fe, Co, and Ni components were quantitatively evaluated. The presence of magnetic phase transitions and the co-existence of different magnetic phases were uncovered by conventional magnetometry in a broad temperature range.</abstract>
    <parentTitle language="eng">Nano Research</parentTitle>
    <identifier type="doi">10.1007/s12274-022-5135-3</identifier>
    <identifier type="issn">1998-0124</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-578254</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">03.07.2023</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>A. Smekhova</author>
    <author>A. Kuzmin</author>
    <author>K. Siemensmeyer</author>
    <author>C. Luo</author>
    <author>J. Taylor</author>
    <author>S. Thakur</author>
    <author>F. Radu</author>
    <author>E. Weschke</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>B. Xiao</author>
    <author>A. Savan</author>
    <author>Kirill Yusenko</author>
    <author>A. Ludwig</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Magnetism</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-entropy alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Reverse Monte Carlo (RMC)</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Element-specific spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Extended X-ray absorption fine structure (EXAFS),</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray magnetic circular dichroism (XMCD),</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Eigenverlag BAM</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/57825/s12274-022-5135-3.pdf</file>
  </doc>
  <doc>
    <id>63799</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>15</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>16</volume>
    <type>article</type>
    <publisherName>Springer Science and Business Media LLC</publisherName>
    <publisherPlace/>
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    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">A partially disordered crystallographic shear block structure as fast-charging negative electrode material for lithium-ion batteries</title>
    <abstract language="eng">A well-ordered crystalline structure is crucial in battery electrodes, as the dimensionality and connectivity of the interstitial sites inherently influence Li+ ions diffusion kinetics. Niobium tungsten oxides block structures, composed of ReO3-type blocks of specific sizes with well-defined metal sites, are promising fast-charging negative electrode materials. Structural disorder is generally detrimental to conductivity or ion transport. However, here, we report an anomalous partially disordered Nb12WO33 structure that significantly enhances Li-ion storage performance compared to the known monoclinic Nb12WO33 phase. The partially disordered phase consists of corner-shared NbO6 octahedra blocks of varied sizes, including 5×4, 4×4, and 4×3, with a disordered arrangement of distorted WO4 tetrahedra at the corners of the blocks. This structural arrangement is robust during lithiation/delithiation, exhibiting minor local structure changes during cycling. It enables accelerated Li-ion migration, resulting in promising fast-charging performance, namely, 62.5 % and 44.7 % capacity retention at 20 C and 80 C, respectively. This study highlights the benefits of introducing disorder into niobium tungsten oxide shear structures, through the establishment of clear structure-performance correlations, offering guidelines for designing materials with targeted properties.</abstract>
    <parentTitle language="eng">Nature Communications</parentTitle>
    <identifier type="issn">2041-1723</identifier>
    <identifier type="doi">10.1038/s41467-025-61646-9</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-637994</identifier>
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Niobium tungsten oxides block structures, composed of ReO&lt;jats:sub&gt;3&lt;\/jats:sub&gt;-type blocks of specific sizes with well-defined metal sites, are promising fast-charging negative electrode materials. Structural disorder is generally detrimental to conductivity or ion transport. However, here, we report an anomalous partially disordered Nb&lt;jats:sub&gt;12&lt;\/jats:sub&gt;WO&lt;jats:sub&gt;33&lt;\/jats:sub&gt; structure that significantly enhances Li-ion storage performance compared to the known monoclinic Nb&lt;jats:sub&gt;12&lt;\/jats:sub&gt;WO&lt;jats:sub&gt;33&lt;\/jats:sub&gt; phase. The partially disordered phase consists of corner-shared NbO&lt;jats:sub&gt;6&lt;\/jats:sub&gt; octahedra blocks of varied sizes, including 5\u00d74, 4\u00d74, and 4\u00d73, with a disordered arrangement of distorted WO&lt;jats:sub&gt;4&lt;\/jats:sub&gt; tetrahedra at the corners of the blocks. This structural arrangement is robust during lithiation\/delithiation, exhibiting minor local structure changes during cycling. It enables accelerated Li-ion migration, resulting in promising fast-charging performance, namely, 62.5 % and 44.7 % capacity retention at 20\u2009C and 80\u2009C, respectively. 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    <author>Yanchen Liu</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Luciano A. Montoro</author>
    <author>Hao Liu</author>
    <author>Ye Liu</author>
    <author>Franziska Emmerling</author>
    <author>Patrícia A. Russo</author>
    <author>Nicola Pinna</author>
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      <type>uncontrolled</type>
      <value>Lithium ion batteries</value>
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      <language>eng</language>
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      <value>Oxides</value>
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      <value>XANES</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
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    <title language="eng">Inelastic and Quasielastic Neutron Scattering on Polynorbornenes with Bulky Carbocyclic Side groups</title>
    <abstract language="eng">This study investigates the molecular mobility and vibrational properties of polynorbornenes with bulky carbocyclic side groups using inelastic and quasielastic neutron scattering techniques. The polymers, synthesized via metathesis and addition polymerization, exhibit varying degrees of microporosity, which ignificantly influences their gas separation performance. By inelastic neutron scattering experiments, it could be shown that all considered polymers have excess contributions to the low frequency vibrational density of states known as the Boson peak. The maximum frequency of the Boson peak correlates to the microporosity of the polymers. &#13;
This correlation supports the sound wave interpretation of the Boson peak, suggesting that the microporous structure enhances the compressibility of the material at a microscopic length scale. The molecular mobility, particularly the methyl group rotation, was characterized using elastic scans and quasielastic neutron scattering. The study revealed a temperature dependent relaxation process, with the onset of molecular fluctuations observed around 200 K for the polymer containing methyl groups. For the polymer having no methyl groups only elastic scattering is observed. The methyl group rotation was analyzed in terms of a jump diffusion in a threefold potential with three equivalent energy minima. This leads to an almost correct description of the q dependence of the elastic incoherent scattering function when the number of hydrogen nuclei undergoing the methyl group rotation is considered. It was further evidenced that the fraction of methyl undergoing the methyl group rotation increases with increasing temperature.</abstract>
    <parentTitle language="eng">Polymer</parentTitle>
    <identifier type="doi">10.1016/j.polymer.2025.128358</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-630297</identifier>
    <identifier type="issn">1873-2291</identifier>
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    <author>Paulina Szymoniak</author>
    <author>Mohamed A. Kolmangadi</author>
    <author>Martin Böhning</author>
    <author>N. R. De Souza</author>
    <author>F. Juranyi</author>
    <author>R. Zorn</author>
    <author>Andreas Schönhals</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymers of Intrinsic Microporosity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Neutron scattering</value>
    </subject>
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    <title language="eng">Mono-, Di-, and Tri-valent Cation Doped BiFe0.95Mn0.05O3 Nanoparticles: Ferroelectric Photocatalysts</title>
    <abstract language="eng">The ferroelectricity of multivalent co-doped Bismuth ferrite (BiFeO3; BFO) nanoparticles (NPs) is revealed and utilized for light photocatalysis exploiting their narrow electronic band gap. The photocatalytic activity of ferroelectric photocatalysts BiFe0.95Mn0.05O3 (BFM) NPs and mono-, di-, or tri-valent cations (Ag+, Ca2+, Dy3+; MDT) co-incorporated BFM NPs are studied under ultrasonication and in acidic conditions. We find that such doping enhances the photocatalytic activity of the ferroelectric NPs approximately three times. The correlation of the photocatalytic activity with structural, optical, and electrical properties of the doped NPs is established. The increase of spontaneous polarization by the mono- and tri-valent doping is one of the major factors in enhancing the photocatalytic performance along with other factors such as stronger light absorption in the visible range, low recombination rate of charge carriers and larger surface area of NPs. A-site doping of BFO NPs by divalent elements suppresses the polarization, whereas trivalent (Dy3+) and monovalent (Ag+) cations provide an increase of polarization. The depolarization field in these single domain NPs acts as a driving force to mitigate recombination of the photoinduced charge carriers.</abstract>
    <parentTitle language="eng">Advanced Functional Materials</parentTitle>
    <identifier type="doi">10.1002/adfm.202207105</identifier>
    <identifier type="issn">1616-301X</identifier>
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    <author>A. Dubey</author>
    <author>C. Hon Keat</author>
    <author>V. Shvartsman</author>
    <author>Kirill Yusenko</author>
    <author>M. Escobar</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>U. Hagemann</author>
    <author>S. Kovalenko</author>
    <author>J. Stächler</author>
    <author>D. Lupascu</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Piezoresponse</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Bismuth Ferrite</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Photocatalysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ferroelectric</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polarization</value>
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    <title language="eng">Size-Tunable Ni–Cu Core–Shell Nanoparticles—Structure, Composition, and Catalytic Activity for the Reverse Water–Gas Shift Reaction</title>
    <abstract language="eng">A facile and efficient methodology is described for the solvothermal synthesis of size-tunable, stable, and uniform NiCu core–shell nanoparticles (NPs) for application in catalysis. The diameter of the NPs is tuned in a range from 6 nm to 30 nm and to adjust the Ni:Cu ratio from 30:1 to 1:1. Furthermore, the influence of different reaction parameters on the final NPs is studied. The NPs are structurally characterized by a method combination of transmission electron microscopy, anomalous small-angle X-ray scattering, X-ray absorption fine structure, and X-ray photoelectron spectroscopy. Using these analytical methods, it is possible to elucidate a core–shell–shell structure of all particles and their chemical composition. In all cases, a depletion from the core to the shell is observed, with the core consisting of NiCu alloy, surrounded by an inner Ni-rich shell and an outer NiO shell. The SiO2-supported NiCu core–shell NPs show pronounced selectivity of &gt;99% for CO in the catalytic reduction of CO2 to CO using hydrogen as reactant (reverse water–gas shift reaction) independent of size and Ni:Cu ratio.</abstract>
    <parentTitle language="eng">Advanced Engineering Materials</parentTitle>
    <identifier type="doi">10.1002/adem.202101308</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Maria Heilmann</author>
    <author>Carsten Prinz</author>
    <author>Ralf Bienert</author>
    <author>R. Wendt</author>
    <author>B. Kunkel</author>
    <author>Jörg Radnik</author>
    <author>A. Hoell</author>
    <author>S. Wohlrab</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Core-shell</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Catalysis</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.1 Oberflächen- und Dünnschichtanalyse</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
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    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/54360/AdvEngMater_2022_Heilmann.pdf</file>
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  <doc>
    <id>56186</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>507</pageFirst>
    <pageLast>521</pageLast>
    <pageNumber/>
    <edition/>
    <issue>5</issue>
    <volume>34</volume>
    <type>article</type>
    <publisherName>Copernicus Publications</publisherName>
    <publisherPlace>Göttingen</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Studies on the local structure of the F/OH site in topaz by magic angle spinning nuclear magnetic resonance and Raman  spectroscopy</title>
    <abstract language="eng">he mutual influence of F and OH groups in neighboring sites in topaz (Al2SiO4(F,OH)2) was investigated using magic angle spinning nuclear magnetic resonance (MAS NMR) and Raman spectroscopy. The splitting of 19F and 1H NMR signals, as well as the OH Raman band, provides evidence for hydrogen bond formation within the crystal structure. Depending on whether a given OH group has another OH group or fluoride as its neighbor, two different hydrogen bond constellations may form: either OH···O···HO or F···H···O. The proton accepting oxygen was determined to be part of the SiO4 tetrahedron using 29Si MAS NMR. Comparison of the MAS NMR data between an OH-bearing and an OH-free topaz sample confirms that the 19F signal at −130 ppm stems from F− ions that take part in H···F bonds with a distance of ∼ 2.4 Å, whereas the main signal at −135 ppm belongs to fluoride ions with no immediate OH group neighbors. The Raman OH sub-band at 3644 cm−1 stems from OH groups neighboring other OH groups, whereas the sub-band at 3650 cm−1 stems from OH groups with fluoride neighbors, which are affected by H···F bridging. The integrated intensities of these two sub-bands do not conform to the expected ratios based on probabilistic calculations from the total OH concentration. This can be explained by a difference in the polarizability of the OH bond between the different hydrogen bond constellations or partial order or unmixing of F and OH, or a combination of both. This has implications for the quantitative interpretation of Raman data on OH bonds in general and their potential use as a probe for structural (dis-)order. No indication of tetrahedrally coordinated Al was found with 27Al MAS NMR, suggesting that the investigated samples likely have nearly ideal Al/Si ratios, making them potentially useful as high-density electron microprobe reference materials for Al and Si, as well as for F.</abstract>
    <parentTitle language="eng">European journal of mineralogy</parentTitle>
    <identifier type="doi">10.5194/ejm-34-507-2022</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-561863</identifier>
    <identifier type="issn">1617-4011</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">09.11.2022</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>A. Loges</author>
    <author>G. Scholz</author>
    <author>Nader de Sousa Amadeu</author>
    <author>S. Jingjing</author>
    <author>Franziska Emmerling</author>
    <author>T. John</author>
    <author>B. Paulus</author>
    <author>T. Braun</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Topas</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>NMR</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/56186/ejm-34-507-2022.pdf</file>
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