Article
Chemistry, Physical
D. V. Lazurenko, I. Yu. Petrov, V. I. Mali, M. A. Esikov, R. I. Kuzmin, V. V. Lozanov, F. Pyczak, A. Stark, G. D. Dovzhenko, I. A. Bataev, D. S. Terentiev, A. A. Ruktuev
Summary: This study aims to improve the brittleness issue of Ti-Al3Ti metal-intermetallic laminate composites by changing the crystal structure of Al3Ti to the more ductile L12 structure through alloying with silver. The optimal fabrication regimes of Ti-Ti(Al1-xAgx)3 composites were determined based on in-situ synchrotron X-ray diffraction analysis, leading to enhanced properties of the composite material.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Electrochemistry
Hideaki Nagai, Junji Akimoto
Summary: A novel synthesis route of H2Ti12O25 was developed using a soft chemical method with cubic Li2TiO3 as a precursor compound. The resulting H2Ti12O25 showed a discharge capacity of approximately 280 mAh g(-1) and maintained a retention rate of about 96% after 100 cycles, indicating its potential for use in energy storage applications. This study provides a promising approach for the synthesis of H2Ti12O25 with improved performance characteristics.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Simon A. J. Kimber, Jiayong Zhang, Charles H. Liang, Gian G. Guzman-Verri, Peter B. Littlewood, Yongqiang Cheng, Douglas L. Abernathy, Jessica M. Hudspeth, Zhong-Zhen Luo, Mercouri G. Kanatzidis, Tapan Chatterji, Anibal J. Ramirez-Cuesta, Simon J. L. Billinge
Summary: Using the energy-resolved variable-shutter pair distribution function technique, we found that GeTe materials at higher temperatures exhibit anisotropic and non-linear dynamics, resembling static disorder. Our Ginzburg-Landau model coupling polarization fluctuations explains the emergence of this anisotropy. By studying the time-dependent atomic correlations in energy materials, we reconcile the long-standing disagreement between local and average structure probes and demonstrate the ubiquity of spontaneous anisotropy in cubic IV-VI materials.
Article
Chemistry, Physical
Ensi Cao, Linjie Wu, Yongjia Zhang, Li Sun, Zhichao Yu, Zhongquan Nie
Summary: Efficient and reliable acetone gas sensors are crucial for human health and safety. The acetone sensing properties of In2O3 materials can be improved through morphology control and heterostructure engineering.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Djalma Lucas de Sousa Maia, Diego Felix Dias, Paula Aparecida Lima Lopes, Tuany Nascimento dos Santos Trindade, Rodrigo Szostak, Luciana Almeida Silva, Marcio Medeiros Soares
Summary: In this study, synchrotron X-ray diffraction was used to monitor the calcination of hydrothermal precursors in situ, resulting in the synthesis of both orthorhombic and triclinic phases of BiTaO4. By varying the time and temperature of hydrothermal treatment, different precursor phases were obtained. The results showed that α-BiTaO4 and β-BiTaO4 phases were achieved when the precursors were treated at 200 degrees Celsius.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Yumin Kang, Yuting Xie, Fengli Su, Keshu Dai, Miao Shui, Jie Shu
Summary: Sol-gel-synthesized alpha-Li2TiO3 is evaluated as a promising anode material for lithium-ion batteries, exhibiting ultrastable discharge capacity and good rate performance. Density functional theory simulations show that Li+ preferentially enters the tetrahedral voids in the intercalation process, resulting in a minimal energy barrier for lithium-ion diffusion on the a-b plane.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
D. V. Lazurenko, G. D. Dovzhenko, V. V. Lozanov, I. Y. Petrov, T. S. Ogneva, K. I. Emurlaev, I. A. Bataev
Summary: It has been found that the addition of transition metals Mn and Pt can retain the Ti5Al11 phase at room temperature. Through experiments and density functional theory predictions, it was discovered that the addition of Mn and Pt significantly reduces the total energy, volume, and bond length of the Ti5Al11 compound, thereby suppressing the Ti5Al11 -> TiAl transformation and preserving the lattice tetragonality, ultimately leading to the retention of the Ti5Al11 phase at room temperature.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Kai Zhai, Ke Zhao, Yujing Zhang, Jialong Yue, Peng Zhu, Songjie Li, Chengduo Wang, Chuanyong Cui, Dehai Ping
Summary: The martensitic substructure in steels is crucial for understanding martensite transformation and improving mechanical properties. However, the substructure in high carbon martensite is still not well understood. Transmission electron microscopy has been used to characterize the local crystal structure in martensite. Tilted specimen experiments in TEM provide direct evidence of the presence of a second crystalline phase in the twinning boundary region of Fe-C twinned martensite.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Materials Science, Multidisciplinary
F. Long, N. N. Badr, Z. Yao, M. R. Daymond
Summary: In this study, it is demonstrated that γ-hydride is the only stable hydride phase in high purity Zr and commercial purity Ti, with δ-hydride as the high temperature phase and γ-hydride as the low temperature phase in Zr. The presence of both γ- and δ-hydride phases in Zr and the transition from δ to γ during long term room temperature aging were confirmed by electron microscopy and synchrotron data.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Huelya Biger, Ahmed Degnah, Emin Salur, Lyas Svkliyildiz, Thomas Tsakalakos, E. Koray Akdogan
Summary: In this study, the changes in unit cell volume, Bragg peak full width at half maximum (FWHM), and integrated intensity were monitored in 8 % Y2O3 stabilized ZrO2 (8 %YSZ) solid state electrolyte during a triple-flash sintering experiment. The results showed spontaneous singularities at different temperatures under applied field intensity, which were associated with current draw and density increase. The observations contribute to understanding the flash sintering process.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Thermodynamics
A. M. Aboraia, Taymour A. Hamdalla, A. A. A. Darwish, B. M. Alotaibi, S. A. Al-Ghamdi, S. Alfadhli, Mohamed Saad, H. M. H. Zakaly, E. R. Shaaban, Alexander Soldatov
Summary: In this study, four different percentages of LiCo1 - xFexPO4 were synthesized using a hydrothermal route at low temperatures. The as-prepared sample exhibited a single orthorhombic Pn21a-phase at 220 degrees C. The thermodynamics and combustion process were investigated, and the kinetic parameters were calculated using thermogravimetric experiments. The study found that the thermodynamics properties of LiCo1 - xFexPO4 materials were efficient in investigating the temperature impact on pyrolysis activity and showed potential for various applications. The impedance spectrum analysis revealed that increasing Fe content improved the electrical conductivity of LiCoPO4.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Materials Science, Multidisciplinary
Megha Sanjeev, Mark R. Gilbert, Samuel T. Murphy
Summary: This study investigates the influence of stoichiometry deviations on the thermal conductivity of Li2TiO3 through molecular dynamics simulations. The results show that the impact of stoichiometry deviations on thermal conductivity is limited, especially at higher temperatures.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Chemistry, Physical
Xi Shi, Udo Eckstein, Yizhe Li, David Hall, Neamul H. Khansur
Summary: In situ, spatially-resolved synchrotron X-ray diffraction was used to investigate the electric field-induced phase transformation of nonergodic relaxor 0.93Na(1/2)Bi(1/2)TiO(3)-0.07BaTiO(3) ceramics. The study found that the copper electrode side coated by aerosol deposition exhibited more significant lattice strain and domain texture compared to the platinum side deposited by sputter deposition.
JOURNAL OF MATERIOMICS
(2022)
Article
Materials Science, Multidisciplinary
Hiroaki Hayashi, Yuichi Shirako, Lei Xing, Alexei A. Belik, Masao Arai, Masanori Kohno, Taichi Terashima, Hiroshi Kojitani, Masaki Akaogi, Kazunari Yamaura
Summary: In this study, the anomalous Hall effect in the cubic kagome antiferromagnet Mn3Sb is successfully measured, validating its theoretical predictions. These findings contribute to a comprehensive understanding of the anomalous Hall effect in noncollinear antiferromagnetic materials.
Article
Nanoscience & Nanotechnology
Avala Lavakumar, Myeong-heom Park, Sukyoung Hwang, Hiroki Adachi, Masugu Sato, Ranjit Kumar, Mitsuhiro Murayama, Nobuhiro Tsuji
Summary: Deformation-induced martensitic transformation is a crucial phenomenon for achieving both high strength and large ductility in low alloy multi-phase steels. The transformation induced plasticity (TRIP) effect, which involves the phase transformation from austenite to martensite during deformation, can significantly enhance the strain hardening ability. The mechanical stability of austenite against martensitic transformation is influenced by the surrounding phases, but the details are still unclear.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
Magnus Klove, Sanna Sommer, Bo B. Iversen, Bjork Hammer, Wilke Dononelli
Summary: A machine learning model incorporating density functional theory calculations and comparison of PDFs can be used to determine the crystal structure of unknown compounds, allowing for the identification of metastable configurations and stacking disorders.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jonas Ruby Sandemann, Thomas Bjorn Egede Gronbech, Kristoffer Andreas Holm Stockler, Feng Ye, Bryan C. Chakoumakos, Bo Brummerstedt Iversen
Summary: ZnFe2O4 exhibits spin-glass transition and has dominant ferromagnetic and antiferromagnetic correlations. The 3D-m Delta PDF method is used to visualize the local magnetic ordering preferences.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Nils Lau Nyborg Broge, Andreas Dueholm Bertelsen, Frederik Sondergaard-Pedersen, Bo Brummerstedt Iversen
Summary: High-entropy alloys (HEAs) are a promising class of materials with extraordinary properties and customization potential through stoichiometry changes. This study presents a solvothermal method for synthesizing eight-component Pt-Ir-Pd-Rh-Ru-Cu-Ni-Co nano-HEA nanoparticles, which can be produced in large quantities. The method relies on simple autoclaves and in situ X-ray scattering experiments suggest auto-catalyzed growth of the particles, extending understanding of HEA nanomaterials.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Peter Skjott Thorup, Rasmus Stubkjaer Christensen, Martin Roelsgaard, Bo Brummerstedt Iversen
Summary: The segmented beta-Zn4Sb3 pellets with ion-blocking steel interfaces exhibit improved stability under thermoelectric operating conditions, as shown by quantitative phase analysis and microstructure analysis.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Jonas Beyer, Thomas Bjorn Egede Gronbech, Jiawei Zhang, Kenichi Kato, Bo Brummerstedt Iversen
Summary: The electron density and thermal motion of diamond were studied using synchrotron powder X-ray diffraction. The thermal motion was decoupled from the electron density using theoretical static structure factors from density functional theory calculations. The results showed harmonic and isotropic thermal motion, and good agreement was observed between experimental atomic displacement parameters and calculations. The Debye temperature of diamond was experimentally determined to be 1883 (35) K. The temperature dependence of the electron density at the bond critical point was found to be constant throughout the temperature range, confirming the validity of the crystallographic convolution approximation for diamond.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Lise Joost Stockler, Lennard Krause, Bjarke Svane, Kasper Tolborg, Bo Richter, Seiya Takahashi, Tomoki Fujita, Hidetaka Kasai, Michihiro Sugahara, Ichiro Inoue, Eiji Nishibori, Bo Brummerstedt Iversen
Summary: Despite the scientific possibilities, the application of serial femtosecond crystallography for small-unit-cell systems has been limited due to the lack of reliable data reduction methods. However, a data reduction pipeline capable of fully automated handling has been developed, allowing successful reduction and structure solving of a compound. The pipeline is expected to open up new research opportunities in small-unit-cell serial femtosecond crystallography experiments.
Article
Chemistry, Multidisciplinary
Jiawei Zhang, Daisuke Ishikawa, Michael M. Koza, Eiji Nishibori, Lirong Song, Alfred Q. R. Baron, Bo B. Iversen
Summary: We have revealed the correlation between loosely bonded atoms and strong anharmonicity in thermoelectric material InTe, using chemical bonding analysis, inelastic X-ray and neutron scattering, and first principles phonon calculations. Our findings indicate that highly anharmonic phonons in InTe arise from the covalency between delocalized In1+ 5s(2) lone pair electrons and Te 5p states. This work provides insights into the microscopic origin of strong anharmonicity in rattling atoms and has implications for designing efficient thermoelectric materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Applied
Karl F. F. Fischer, Bjarke B. Demant, Lasse R. Jorgensen, Bo B. Iversen
Summary: Ruthenium arsenide can be made p-type by adding germanium, and it has a wide substitution range without affecting stability. RuAs2-xGex (x = 0.02, 0.04, 0.08, 0.16, 0.32, and 0.64) shows that the saturation limit of germanium is between 0.16 and 0.32. The electrical contribution to thermoelectric performance is greatly improved with a power factor of 1.03 mW/(m K-2). However, the lattice rigidity is not affected by substitution, as the Debye temperature remains around 420 K, resulting in a modest maximum zT of 0.11.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Sajesh P. Thomas, Anna Worthy, Espen Z. Eikeland, Amy J. Thompson, Arnaud Grosjean, Kasper Tolborg, Lennard Krause, Kunihisa Sugimoto, Mark A. Spackman, John C. McMurtrie, Jack K. Clegg, Bo B. Iversen
Summary: This article reports a mechanically flexible one-dimensional coordination polymer that exhibits elastic bending. By utilizing various techniques including XRD, high-pressure crystallography, synchrotron micro-XRD mapping, and high-resolution synchrotron X-ray charge density analysis, the inter and intra-chain bonding as well as structural flexibility were quantitatively investigated. The results reveal that the helical coordination polymer behaves like a spring when subjected to external stimuli. The exceptional coordination sphere flexibility, attributed to the presence of Jahn-Teller distorted coordination bonds, contributes to the polymer's flexibility.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Brian Dusolle, Veronique Jubera, Evgeniy S. Ilin, Patrick Martin, Gilles Philippot, Matthew R. . Suchomel, Bo B. Iversen, Samuel Marre, Cyril Aymonier
Summary: Extensive research on nanosized ZnO finds its optical properties challenging to control due to various possible defects producing emissions in the visible range. A low-temperature, supercritical-fluid-driven synthesis proposed by our group produces isotropic nanosized particles with a pure excitonic emission comparable to single crystals. This article reports the growth mechanism and optical properties of the excitonic emission, as well as its phonon coupling with the E2 high vibrational mode at liquid helium temperatures.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Nikolaj Roth, Bo Brummerstedt Iversen
Summary: The superionic conductor Cu2-xSe has been studied and the large vibrations with extreme anharmonicity of Cu ions within a tetrahedron-shaped volume in the structure have been observed. The analysis of electron density suggests infrequent jumps between sites, supporting recent quasi-elastic neutron scattering data and challenging the phonon-liquid picture. The low thermal conductivity is likely not caused by the diffusion of Cu ions.
Article
Chemistry, Multidisciplinary
Martin Roelsgaard, Magnus Klove, Rasmus Christensen, Andreas D. Bertelsen, Nils L. N. Broge, Innokenty Kantor, Daniel Risskov Sorensen, Ann-Christin Dippel, Soham Banerjee, Martin V. Zimmermann, Philipp Glaevecke, Olof Gutowski, Mads Ry Vogel Jorgensen, Bo Brummerstedt Iversen
Summary: Understanding nucleation and growth mechanisms in hydro- and solvothermal conditions is crucial for tailoring functional nanomaterials. High-energy synchrotron radiation enables real-time characterization of nanocrystals using powder X-ray diffraction and X-ray total scattering. Recent developments in in situ setups at PETRA III and MAX IV beamlines allow for studying nucleation and growth phenomena in solvothermal synthesis, providing data for Rietveld refinement and pair distribution function refinement within 4 ms.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2023)
Article
Chemistry, Physical
Lise Joost Stockler, Rasmus Stubkjaer Christensen, Magnus Klove, Andreas Dueholm Bertelsen, Anders Baek Borup, Lennard Krause, Seiya Takahashi, Tomoki Fujita, Hidetaka Kasai, Ichiro Inoue, Eiji Nishibori, Bo Brummerstedt Iversen
Summary: Promising results were obtained from PDF analysis using X-ray scattering data on a suspension of HfO2 nanoparticles measured at the SACLA XFEL facility. The study encourages further research in ultrafast structural science.
Article
Chemistry, Multidisciplinary
Jonas Ruby Sandemann, Kristoffer Andreas Holm Stockler, Xiaoping Wang, Bryan C. Chakoumakos, Bo Brummerstedt Iversen
Summary: Accurate structural models are crucial for understanding the structure-property relationships in functional materials. This study focuses on the complex crystal structures of spinels and establishes a benchmark crystal structure for defect-free spinel ferrite ZnFe2O4. Various diffraction techniques are used to provide reference data for testing and refining structural models. The results demonstrate the significance of atomic displacement parameters in accurately describing the cation inversion in spinel-type materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Ida Gjerlevsen Nielsen, Magnus Klove, Martin Roelsgaard, Ann-Christin Dippel, Bo Brummerstedt Iversen
Summary: In this study, the formation mechanisms and crystal structure transformations of gallium oxides during solvothermal synthesis were investigated using in situ X-ray diffraction. It was found that the formation mechanism of γ-Ga2O3 involves the transformation from γ-Ga2O3 to β-Ga2O3, while GaOOH and Ga5O7OH form in aqueous solvent at low temperatures. The properties of the resulting products can be controlled by adjusting synthesis parameters such as temperature, heating rate, solvent and reaction time.
