Article
Chemistry, Physical
S. S. Setayandeh, E. G. Obbard, J. Stansby, D. Frost, Jack O. Astbury, C. L. Wilson, P. A. Burr
Summary: There is no consensus on the structure and composition of the epsilon phase in the W-B system. Ab initio calculations and experimental comparisons suggest that the epsilon phase is most likely a hypo-stoichiometric W2B5-x compound.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Gabriel L. Murphy, Zhaoming Zhang, Helen E. Maynard-Casely, Joshua Stackhouse, Piotr M. Kowalski, Thomas Vogt, Evgeny Alekseev, Brendan J. Kennedy
Summary: A combined experimental and theoretical investigation was conducted to study the compressibility of two SrUO4-x polymorphs (alpha and fi) under hydrostatic conditions. The study explains the contrasting chemical and mechanical behaviors of these polymorphs by differences in oxygen defect formation chemistry. The experimental data and ab initio calculations revealed that the expansion of the uranyl bonds in alpha-SrUO4 and fi-SrUO4 under hydrostatic pressures is due to the reduction of uranium formal oxidation state and the formation of oxygen vacancies. The difference in preferred lattice sites for oxygen defect formation leads to the significant difference in apparent bulk moduli between the two polymorphs.
Article
Chemistry, Multidisciplinary
Aamir Iqbal Waidha, Humera Khatoon Siddiqui, Yuji Ikeda, Maren Lepple, Sami Vasala, Manuel Donzelli, A. D. Fortes, Peter Slater, Blazej Grabowski, Ulrike Kramm, Oliver Clemens
Summary: A new anion-deficient perovskite material with unique oxygen vacancy ordering has been synthesized through a two-step heating process, showing G-type antiferromagnetic ordering confirmed by neutron powder diffraction, magnetic measurements, and DFT studies. The compound exhibits a high electronic conductivity and remarkable bifunctional catalytic activity, comparable to that of Ba0.5Sr0.5Co0.8Fe0.2O3-y, making it a promising candidate for efficient catalysts in oxygen-related reactions.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Hou -Bo Zhou, Zi-Bing Yu, Feng-xia Hu, Jian-Tao Wang, Fei-Ran Shen, Jia-Zheng Hao, Lun-Hua He, Qing-Zhen Huang, Yi-Hong Gao, Bing-Jie Wang, Zhuo Yin, Zheng-Ying Tian, Jing Wang, Yun-Zhong Chen, Ji-Rong Sun, Tong-Yun Zhao, Bao-Gen Shen
Summary: This study reports the emergence of the Invar effect with excellent mechanical properties by modulating the electronic structure in LaFe11.6-xCoxSi1.4. The site occupancy of Co atoms was determined using neutron and X-ray diffraction, and ab initio calculations were performed to study the electronic band structure. The results show that the incorporation of Co atoms inhibits spontaneous magnetostriction and enhances the Invar effect in the ferromagnetic region of LaFe10.6Co1.0Si1.4.
Article
Crystallography
Nicolas Zapp, Denis Sheptyakov, Holger Kohlmann
Summary: Heteroanionic hydrides show great potential in functional materials design. By employing solid-state reactions, the cubic rare earth hydride oxides DyHO, ErHO, and LuHO were synthesized, each exhibiting unique crystal structures. Computational chemistry studies suggest that the formation of REHO compounds for smaller rare earth elements is less favorable compared to sesquioxides, requiring mild synthesis conditions for their synthesis.
Article
Chemistry, Physical
V. A. Milyutin, A. R. Kuznetsov, M. V. Matyunina, M. A. Zagrebin, V. V. Sokolovskiy, Yu. N. Gornostyrev, E. Beaugnon, A. M. Balagurov, V. D. Buchelnikov, I. S. Golovin
Summary: The study reveals that a high magnetic field has a significant impact on the phase transition in Fe-Ga alloys, mainly due to the ferromagnetic ordering of magnetic moments. A 25T high magnetic field can accelerate the D0(3) to L1(2) transformation. Meanwhile, the effect of HMF varies in alloys with different stoichiometry.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
V. A. Milyutin, A. R. Kuznetsov, M. Matyunina, M. A. Zagrebin, V. V. Sokolovskiy, Yu N. Gornostyrev, E. Beaugnon, A. M. Balagurov, V. D. Buchelnikov, I. S. Golovin
Summary: The effect of a high magnetic field on phase transition and microstructure formation in Fe-Ga alloys has been studied. The results show that the high magnetic field can significantly accelerate the transformation in hyperstoichiometric Fe-27%Ga alloy, but has little effect on the transformation in hypostoichiometric Fe-24%Ga alloy. The effect of the magnetic field is mainly associated with the ferromagnetic ordering of magnetic moments.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Inorganic & Nuclear
C. M. Fang, Z. P. Que, Z. Fan
Summary: This study investigates the stability, crystal chemistry, and electronic structure of beta-AlFeSi using the DFT method, revealing that Si prefers specific Al sites and stacking FeAlSi blocks leads to structural transformations. The anisotropic nature and narrow pseudo-band gap of beta-Al4.5SiFe indicate its unusual physical properties.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Biochemistry & Molecular Biology
Fedor Y. Naumkin
Summary: Complexes of metal atoms with organic molecules are a class of systems with numerous applications, such as in metal-organic interfaces and organometallic chemistry. This study systematically investigates complexes with second-group metals, focusing on their structure, stability, charge distribution, polarity, and IR spectra. Three groups of isomers with different stability and physisorption or chemisorption characteristics are identified. Nonadditive stabilization in ternary systems and shape alterations of the aromatic component for different isomers and system sizes are also observed.
Article
Materials Science, Multidisciplinary
Michael Musi, Stefan Kardos, Lukas Hatzenbichler, David Holec, Andreas Stark, Melissa Allen, Volker Guther, Helmut Clemens, Petra Spoerk-Erdely
Summary: In recent years, Zr has emerged as a promising alloying element for intermetallic gamma-TiAl based alloys to improve their mechanical properties. This study focuses on the influence of Zr on the microstructure and thermodynamic phase equilibria in the ternary Ti-(42-46)Al-(2-4)Zr (at.%) system. The results show that alloying with Zr increases the amount of the gamma phase and enhances the hardness of the material. Additionally, the high Zr alloyed materials exhibit a decrease in solidus temperature. These findings are important for understanding and optimizing the performance of gamma-TiAl based alloys.
Article
Chemistry, Multidisciplinary
Helmut Poleschner, Konrad Seppelt
Summary: Thiiranium and seleniranium salts were synthesized from different starting materials and their reactions were investigated, revealing unexpected products due to attempts to cleave specific groups. The study highlights the complexity of reactions in this system.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
J. Kong, S. K. Nayak, K. Co, S. Nayak, J. Wu, A. Feteira, K. A. Beyer, S. P. Alpay, A. Pramanick
Summary: The study utilized x-ray pair distribution function and density functional theory calculations to characterize the structure of cation-oxygen divacancy pairs in a Dion-Jacobson (D-J) layered perovskite, uncovering the relationship between local structural distortions and dielectric properties. The findings suggest that controlling atomic defects could potentially lead to significant control of dielectric properties in D-J layered perovskites.
Article
Physics, Applied
Rita Maji, Eleonora Luppi, Elena Degoli
Summary: The interfacial structure of a silicon grain boundary (Si-GB) has a significant impact on its chemical functionalization and various physical-chemical properties of the material. This study provides an atomistic understanding of the role of the GB interface and its importance in high performance technological applications. The influence of different sigma 3{1121 Si-GB models on the structural reconstruction and properties of the GB interface has been investigated, along with the impact of vacancies and light impurities. The behavior of (1 x 1) and (1 x 2) models is significantly different under the influence of vacancies and the segregation of impurities.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Loic Michel, Lukas Ludescher, Viviana Cristiglio, Elisabeth Charlaix, Oskar Paris, Cyril Picard
Summary: In this study, deformation of superhydrophobic cylindrical mesopores was investigated during a cycle of forced water filling and spontaneous drying using a high-pressure setup and in situ small-angle neutron scattering. The superhydrophobic nature of the pore walls allowed for the use of a simple mechanical model to describe both filled and empty pore states. Experimental data fitting with the model enabled measurement of the Young's modulus and Poisson ratio of the nanometric silica wall, showcasing a specificity offered by superhydrophobic nanopores.
Article
Geochemistry & Geophysics
Donald B. Dingwell, Kai-Uwe Hess, Martin C. Wilding, Richard A. Brooker, Danilo Di Genova, James W. E. Drewitt, Mark Wilson, Daniel Weidendorfer
Summary: This study presents the first calorimetric observation of the glass transition in a carbonate melt. The results reveal a highly non-Arrhenian viscosity-temperature relationship in carbonate liquids and confirm their fragile behavior. The findings also suggest that the fragility of carbonate melts may be attributed to the formation of temperature-dependent low-dimensional structures.
AMERICAN MINERALOGIST
(2022)
Article
Chemistry, Physical
Swati Sharma, Sandro Zorzi, Viviana Cristiglio, Ralf Schweins, Claudia Mondelli
Summary: In this article, the global presence of Buckminsterfullerene (C-60) in non-graphitizing polymeric carbon is confirmed through experimental evidence. Small Angle Neutron Scattering (SANS) investigation is used to quantify the presence of C-60 and analyze its microstructural characteristics.
Article
Geochemistry & Geophysics
James W. E. Drewitt, Michael J. Walter, John P. Brodholt, Joshua M. R. Muir, Oliver T. Lord
Summary: In this study, ab initio atomistic simulations of hydrous silicate melts under different mantle conditions were performed and used to parameterize density and viscosity in the MgO-SiO2-H2O ternary system. The results show that hydrous melts in the mantle transition zone will have positive buoyancy and low viscosity. Box models of mantle circulation indicate that the upper mantle becomes efficiently hydrated during upward mobility of melts in the transition zone, making it difficult to maintain large differences in water concentration between the upper mantle, transition zone, and lower mantle. The water content of the transition zone and lower mantle is estimated to be similar to 0.02-0.04 wt%, resulting in a bulk mantle water content of approximately 0.5 to 1 ocean mass.
EARTH AND PLANETARY SCIENCE LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Benedict J. Heinen, James W. E. Drewitt
Summary: LiquidDiffract is an open-source application for X-ray total scattering analysis of liquids and disordered solids. It provides information about macroscopic properties and atomic-scale structures, and is suitable for studying amorphous materials at extreme conditions.
PHYSICS AND CHEMISTRY OF MINERALS
(2022)
Article
Chemistry, Physical
Anita Zeidler, Philip S. Salmon, Takeshi Usuki, Shinji Kohara, Henry E. Fischer, Mark Wilson
Summary: The structure of molten NaCl was investigated using neutron and x-ray diffraction along with molecular dynamics simulations. The results showed that the rigid-ion approach matched the simple theory qualitatively, while the polarizable ion approach provided a good account of the diffraction results and agreed with experimental data.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Yasmine Hamiane, Abdelali Hayoune, Louis Hennet, Djamel Hamana
Summary: This study investigates the effect of non-isothermal heating on the structural evolution of an Al/IF steel multilayered composite produced by the accumulative roll bonding (ARB) method. The results show that ARB leads to the dispersion of Fe layers between Al layers without the formation of a diffusion layer. Continuous heating induces a recovery reaction in the Al layers, causing contraction and partial softening of the material. At higher temperatures, the formation of the intermetallic compound Al5Fe2 leads to significant expansion, which can be explained by an increase in atomic specific volume.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2023)
Article
Physics, Condensed Matter
Lionel Desgranges, Gianguido Baldinozzi, Henry E. Fischer, Gerard H. Lander
Summary: Previous experiments have shown that the temperature dependences of the nearest-neighbour U-O and U-U distances in cubic UO2 are different. In this study, total-scattering neutron diffraction patterns were obtained for temperatures ranging from 50 to 1023 K, and a pair-distribution function (PDF) was derived using Fourier transform. The PDF revealed that the U-O distance decreased with increasing temperature, while the U-U distance followed the lattice expansion. It was also observed that the contraction of the U-O distance accelerated continuously above 400 K.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Condensed Matter
Rita Mendes Da Silva, Anita Zeidler, Henrik Bradtmuller, Hellmut Eckert, Henry E. Fischer, Chris J. Benmore, Philip S. Salmon
Summary: The structure of glasses in the sodium super-ionic conductor (NASICON) system was investigated using neutron and high-energy x-ray diffraction as well as Si-29, P-31, and Na-23 solid-state nuclear magnetic resonance (NMR) spectroscopy. The results revealed that the silica component remains fully polymerized with Si-4 units, and the P-31 MAS NMR line shape originates from four-coordinated P- n units. The findings support an intermediate range order scenario of a phosphosilicate mixed network-former glass.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Multidisciplinary Sciences
James W. E. Drewitt, Adrian C. Barnes, Sandro Jahn, Richard A. Brooker, Louis Hennet, Daniel R. Neuville, Henry E. Fischer
Summary: The structure of aerodynamically levitated liquid FeAl2O4 was studied using neutron diffraction and molecular dynamics simulations, and it was found to be an ionic liquid without any preference for specific structural motifs.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Y. Hbiriq, M. R. Ammar, C. Fantini, L. Hennet, M. Zaghrioui
Summary: In this paper, the fundamental optical properties of polishing-induced defects in sp2 carbons are investigated using angle-resolved polarized Raman scattering and theoretical calculations. The study reveals the types of defects that contribute to the spatially inhomogeneous increase of the D-band intensity and sheds light on the behavior of the D-band as a function of graphene layer orientation caused by polishing. The insignificant change in I2D/IG, width, and position of the G band after polishing, and the insensitivity of less ordered carbons are also discussed.
Article
Multidisciplinary Sciences
Marco Zaccaria, Luigi Genovese, William Dawson, Viviana Cristiglio, Takahito Nakajima, Welkin Johnson, Michael Farzan, Babak Momeni
Summary: The study focuses on the interactions of the SARS-CoV-2 spike protein with host receptors and antibodies, especially highlighting the impact of the E484K mutation on these interactions. The findings suggest that the mutation alters the binding strength to host receptors and potentially affects neutralizing antibodies.
Article
Materials Science, Multidisciplinary
N. Qureshi, H. E. Fischer, S. X. M. Riberolles, T. C. Hansen, M. Ciomaga Hatnean, O. A. Petrenko
Summary: In this study, we investigate the short-range magnetic spin correlations in two compounds of rare-earth strontium oxides using total-scattering powder neutron diffraction, reverse Monte Carlo simulations, and magnetic pair-distribution function analysis. The compounds exhibit a distorted honeycomb lattice, leading to significant geometrical frustration due to antiferromagnetic exchange between magnetic ions. The results demonstrate the ordering of the short-range spin correlations above the respective Néel temperatures, indicating the dominance of nearest and next-nearest interactions.
