Article
Crystallography
Patrick Rothweiler, Ralph Wagner, Ronald Reinhard Frahm, Dirk Luetzenkirchen-Hecht
Summary: GeO2 nanoparticles were prepared via sol-gel processes using Ge isopropoxide as precursor. The samples were characterized by X-ray diffraction, X-ray absorption fine structure spectroscopy, and scanning electron microscopy to determine their crystalline structures, phase composition, morphology, and crystallite size. The results showed that the samples had a dominant beta-quartz phase without heat treatment, but the contribution of high-temperature modification quartz and quartz-like GeO2 structures increased with temperature and annealing time. The particle size increased from about 40-50 nm for pristine particles to 100 nm or more for annealed materials, as observed from electron microscopy and X-ray analysis.
Article
Chemistry, Physical
R. Utsumi, M. Morimoto, H. Saitoh, T. Watanuki, T. Sato, S. Takagi, S. Orimo
Summary: The researchers synthesized metal hydrides comprising only metals with low hydrogenation affinity which cannot form metal hydrides below 1 GPa. By clarifying the hydrogenation reaction processes of FexMo1-x alloys, they were able to classify the reaction process into three types and synthesize two novel hydrides, one of which has metal elements at the vertices of hexagonal close-packed lattices.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Spectroscopy
F. M. Rufino, D. L. M. Vasconcelos, P. T. C. Freire, R. C. Oliveira, C. M. R. Remedios, J. H. da Silva, F. G. Alabarse, J. A. Lima
Summary: Maleic acid was studied under high pressure conditions using Raman spectroscopy and powder synchrotron XRD. The results showed a decrease in lattice parameters and a reduction in unit cell volume. Changes in compressibility were observed at specific pressure points.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Multidisciplinary Sciences
A. E. Gleason, D. R. Rittman, C. A. Bolme, E. Galtier, H. J. Lee, E. Granados, S. Ali, A. Lazicki, D. Swift, P. Celliers, B. Militzer, S. Stanley, W. L. Mao
Summary: Recent discoveries of water-rich Neptune-like exoplanets require a better understanding of the phase diagram of H2O under pressure-temperature conditions relevant to their interiors. This study presents evidence of a body-centered cubic (BCC) structured ice, ice XIX, at extreme pressure and temperature conditions, using X-ray diffraction. The discovery suggests increased electrical conductivity and the generation of multipolar magnetic fields in ice giant planets.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Inorganic & Nuclear
Ankit Bhoriya, Neha Bura, Deepa Yadav, Jasveer Singh, H. K. Poswal, Srihari Velaga, H. K. Singh, Nita Dilawar Sharma
Summary: Externally applied pressure and temperature can affect the stability of materials and determine their stability range. In this study, the pressure and temperature-induced structural phase progression/stability in GdVO4, a rare-earth vanadate, was investigated. High-pressure XRD experiments revealed a structural transition from the ambient zircon to scheelite phase, which started at 0.4 GPa and completed at 12.2 GPa. The temperature-dependent Raman measurements showed good structural phase stability of the zircon structure in the temperature range of 80-440 K.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Anna P. Sakhonenkova, Polina Slastihina, Georgii Sidorenko, Margarita Yu Tyupina, Alexander E. Miroslavov
Summary: Technetium(I) and rhenium(I) hexacarbonyl cations were prepared for the first time at atmospheric pressure and room temperature by treating dichloromethane or chloroform solutions of [(TcBr)-Tc-99(CO)(5)] and [ReCl(CO)(5)] with carbon monoxide in the presence of dry aluminum trichloride. The yield was 17.0% and 3.1%, respectively.
Article
Physics, Applied
Balint Fulop, Albin Marffy, Endre Tovari, Mate Kedves, Simon Zihlmann, David Indolese, Zoltan Kovacs-Krausz, Kenji Watanabe, Takashi Taniguchi, Christian Schoenenberger, Istvan Kezsmarki, Peter Makk, Szabolcs Csonka
Summary: Interlayer coupling is crucial for the properties of van der Waals heterostructures, strongly depending on the interlayer distance. By conducting transport measurements in piston-cylinder hydrostatic pressure cells, the interlayer coupling can be tuned, while a hexagonal boron nitride capping layer provides protection against pressure medium interference.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Maxim Guc, Eduard Bailo, Robert Fonoll-Rubio, Fabien Atlan, Marcel Placidi, Philip Jackson, Dimitrios Hariskos, Xavier Alcobe, Paul Pistor, Ignacio Becerril-Romero, Alejandro Perez-Rodriguez, Francisco Ramos, Victor Izquierdo-Roca
Summary: In this study, a defective chalcopyrite phase was detected in Cu-poor compositions of CIGSe, which may play a critical role in device performance. This finding opens up possibilities for further investigation and development of chalcopyrite-based technologies.
Article
Crystallography
Johannes Haufe, Anya Vollpracht, Thomas Matschei
Summary: The study aims to develop a new performance test that considers both the chemical and physical resistance of a specific concrete mix against sulfate attack. Various factors such as binder type, storage temperature, sulfate solution type and concentration, and concrete composition were varied in experimental investigations to define the test parameters, proposing the use of sodium sulfate solution with 6000 mg SO42-/L at 5 degrees C for significantly distinguishable data within nine months of storage.
Article
Chemistry, Multidisciplinary
Camino Martin-Sanchez, Ana Sanchez-Iglesias, Jose Antonio Barreda-Argueso, Alain Polian, Jean-Paul Itie, Javier Perez, Paul Mulvaney, Luis M. Liz-Marzan, Fernando Rodriguez
Summary: The density and compressibility of nanoscale and microscale gold were studied using X-ray diffraction, while the colloidal stability was monitored by small-angle X-ray scattering. The study showed that nonhydrostatic effects had a significant influence on nanoparticle stability, and gold nanoparticles were found to be denser and stiffer compared to bulk gold.
Article
Engineering, Marine
Ke-Chun Shen, Lei-Lei Jiang, Zhao-Qi Yang, Guang Pan
Summary: In this study, an analytical solution is proposed for the buckling problem of composite cylindrical shells subjected to hydrostatic pressure. The solution is derived by solving the differential equations using the Galerkin method and approximating the displacements and deflections of the shell. An analytical formula is derived based on this solution to predict the critical buckling pressure and buckling mode of composite cylindrical shells. The proposed approach is validated through finite element analysis and experimental tests, demonstrating its efficiency and accuracy in predicting the critical buckling pressure and buckling mode.
JOURNAL OF MARINE SCIENCE AND ENGINEERING
(2022)
Article
Optics
Vladimir Lipp, Ichiro Inoue, Beata Ziaja
Summary: We conducted a comparative theoretical study on silicon crystals irradiated with X-ray free-electron laser pulses of varying energies. Through simulations with our in-house hybrid code XTANT, we found that using higher photon energies would be advantageous for diffraction-before-destruction experiments, based on the comparison of coherently scattered signal strength and corresponding electronic radiation damage for three X-ray photon energies available at the SACLA free-electron laser facility.
Article
Nanoscience & Nanotechnology
L. Han, Z. Chen, Q. Wei, J. Tang, M. Wei
Summary: GeO2/NC nanocomposite exhibits excellent performance as an anode for lithium ion batteries, showing superb rate performance, favorable cycling stability, and ultrahigh reversible capacity.
MATERIALS TODAY NANO
(2022)
Article
Nanoscience & Nanotechnology
Y. Y. Zhang, Y. F. Xu, Z. D. Feng, T. Sun, K. Fezzaa, M. X. Tang, S. Chen, S. N. Luo
Summary: Deformation twinning in a highly textured magnesium alloy plate was investigated under edge-on impact, with an explanation of its anisotropy under triaxial stress conditions through a statistical analysis of resolved shear stress. The critical resolved shear stress criterion remains applicable under complicated stress conditions induced by high strain rate impact loading. Three typical simple stress conditions were explored for verification and application cases: uniaxial-stress, uniaxial-strain, and plane-stress.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Chemistry, Physical
M. Krbal, A. Kolobov, M. Hanfland, P. Fons
Summary: Comparison between the crystallization of as-deposited and pressure-induced amorphous phases of Ge2Sb2Te5 under different pressures revealed that the pressure-induced amorphous phase crystallizes at lower temperatures than its as-deposited counterpart, and the crystallization temperature of pressure-induced amorphous Ge2Sb2Te5 increases with pressure. These results demonstrate that differences in nanoscale ordering in amorphous phases significantly influence crystallization and will guide the insightful development of phase-change devices.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Zhou Lu, Cynthia M. Archambault, Shan Li, Umar Syed, Sicheng Wang, Abinaya Kumar, Guoyin Shen, Zhenxian Liu, Mohammad A. Omary, Hao Yan
Summary: Metallophilicity in multinuclear systems exhibits intrinsic anisotropy under isotropic compression, resulting in anomalous anisotropies in (supra)molecular structures, vibrations, and interaction energies. Mechanical pressure modulation also enhances piezochromic luminescence with similar to 103 modulation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(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
Medicine, Research & Experimental
C. J. Benmore, S. R. Benmore, S. K. Wilke, V. Menon, S. R. Byrn, J. K. R. Weber
Summary: We conducted time-resolved high-energy X-ray scattering experiments on PVP pellets under different humidity conditions and found a two-phase exponential decay in water sorption. The differential pair distribution function exhibited a peak at 2.85 angstrom, indicating the average distance between hydrogen bonded carbonyl oxygen and water oxygen. Additional scattering measurements on powders with fixed compositions were modeled using EPSR, revealing linear relationships between the coordination numbers of carbonyl oxygen-water oxygen and water oxygen-water oxygen and the water content in PVP. Water-water hydrogen bonding was found to be more preferred than carbonyl-water bonding. At all concentrations, most water molecules were randomly isolated, but there was a wide distribution of coordination environments within the PVP polymer strands at the highest concentrations. Overall, the EPSR models suggest a continuous evolution in structure with water content, with nOW-OW=1 occurring at around 12 wt% H2O, where each water molecule is surrounded by another water molecule on average.
MOLECULAR PHARMACEUTICS
(2023)
Article
Multidisciplinary Sciences
Robert A. Mayanovic, Alan J. Anderson, Devon Romine, Chris J. Benmore
Summary: This study provides the first direct structure investigation of a water-saturated albite melt, shedding light on the water dissolution mechanism in silicate melts under high pressures. The results reveal the metal-oxygen bond breaking and subsequent Si-OH bond formation upon reaction with H2O, with little formation of Al-OH bonds. Moreover, the Na+ ion is found to be actively involved in the modifications of the silicate network structure of the albite melt.
SCIENTIFIC REPORTS
(2023)
Article
Multidisciplinary Sciences
Sung Keun Lee, Yoosoo Yi, Yong-Hyun Kim, Hyo-im Kim, Paul Chow, Yuming Xiao, Peter Eng, Guoyin Shen
Summary: Diamond's unprecedented hardness is due to its electronic bonding nature under extreme pressure, which has been experimentally observed through inelastic x-ray scattering spectra measurements up to 2 million atmospheres. The observed changes in electronic structure reveal the ability of diamond to withstand deformation and internal stress, shedding light on the origin of its hardness.
Review
Instruments & Instrumentation
Leighanne C. C. Gallington, Stephen K. K. Wilke, Shinji Kohara, Chris J. J. Benmore
Summary: The popularity of PDF analysis for X-ray total scattering data has increased as access to ex situ synchrotron data has expanded. There is a growing demand for user-friendly software to extract PDFs accessible to non-experts. This review compares the accuracy of different software in analyzing scattering data, emphasizes the importance of normalization and corrections, and highlights the need to understand competing conventions in defining the PDF.
QUANTUM BEAM SCIENCE
(2023)
Article
Chemistry, Physical
Jicheng Guo, Vanessa Woo, David A. A. Andersson, Nathaniel Hoyt, Mark Williamson, Ian Foster, Chris Benmore, Nicholas E. E. Jackson, Ganesh Sivaraman
Summary: Machine learning interatomic potentials have been developed to overcome the limitations of ab initio simulations, but efficient parameterization remains a challenge. The AL4GAP software workflow is presented for generating multicomposition Gaussian approximation potentials (GAP) for molten salt mixtures. The workflow includes setting up chemical spaces, configurational sampling, active learning, and Bayesian optimization. The results demonstrate the accurate prediction of molten salt structures by GAP models with density functional theory accuracy.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Rita Mendes Da Silva, Anita Zeidler, Hesameddin Mohammadi, Lawrence V. D. Gammond, Esther Giron Lange, Randall E. Youngman, Bruce G. Aitken, Alex C. Hannon, Chris J. Benmore, Gavin B. M. Vaughan, Philip S. Salmon
Summary: The structure of zinc aluminosilicate glasses with a wide composition range was investigated using neutron and high-energy x-ray diffraction and Al-27 magic angle spinning nuclear magnetic resonance spectroscopy. The results revealed a composition-dependent structure, where four-coordinated aluminum atoms were dominant and zinc played a role as both a network modifier and charge compensator. The coordination environment of zinc varied systematically with the glass composition, influencing the coordination number and bond distance.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Vitaliy G. Goncharov, Juejing Liu, Andrew Strzelecki, Arjen van Veelen, Chris Benmore, Hakim Boukhalfa, Joshua T. White, Hongwu Xu, Xiaofeng Guo
Summary: In order to facilitate the application of uranium monocarbide (UC) as an advanced nuclear fuel in high-temperature reactors, it is important to have a comprehensive understanding of its thermal and thermodynamic properties under reactor operational conditions. This study employed simultaneous thermal analysis and high temperature oxide melt drop solution calorimetry to investigate the thermal bulk oxidation and thermodynamic stability of UC. The results revealed a step-wise thermal oxidation process and provided insights into the enthalpies of reactions involved in the oxidation reactions, as well as the structural characteristics of UC.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Multidisciplinary Sciences
Martin C. Wilding, Chris Benmore, Thomas F. Headen, Camilla Di Mino, Thomas S. Miller, Theo M. Suter, Furio Cora, Adam J. Clancy, Andrea Sella, Paul Mcmillan, Christopher A. Howard
Summary: The layered material poly-triazine imide (PTI), which is crystalline graphitic carbon nitride, has a unique solubility in aprotic, polar solvents. The dissolved solution consists of luminescent nanosheets and ions from the intercalated salt. The solvation shells surrounding the nanoparticles and the ordering of the solvent contribute to the thermodynamically driven dissolution of PTI.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Multidisciplinary Sciences
Chris J. Benmore, Yuqin Wang, Seth B. Darling, Junhong Chen
Summary: The presence of short-chain per- and polyfluoroalkyl substances in water poses a major health and environmental challenge. This study used high-energy X-ray scattering measurements to characterize the molecular interactions of CF3[CF2]nCOOH and their aqueous solutions. The results showed that the coordination number between the hydroxyl oxygen on the acid and surrounding water molecules significantly increased with acid chain length, and characteristic peaks were observed in both small-angle and wide-angle scattering. The models suggested that nanoscale aggregation occurred in the form of denser channels of winding hydrogen-bonded chains.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Andrey Tverjanovich, Chris J. Benmore, Maxim Khomenko, Anton Sokolov, Daniele Fontanari, Sergei Bereznev, Maria Bokova, Mohammad Kassem, Eugene Bychkov
Summary: In order to meet the demands of neuromorphic computing, reconfigurable optical metamaterials, and other applications, next-generation phase-change materials with better energy efficiency and wider temperature and spectral ranges are needed. Gallium tellurides are promising compounds due to their higher melting and crystallization temperatures, low switching power, and fast switching rate. Gallium tellurides also exhibit unusual phenomena, such as nanotectonic compression and viscosity anomalies near their melting points. By using high-energy X-ray diffraction and first-principles simulations, the atomic structure of amorphous Ga2Te5 PLD films will be elucidated and compared with the crystal structure of tetragonal gallium pentatelluride, and the electrical, optical, and thermal properties of these two materials will be investigated to assess their potential for memory applications.
Article
Chemistry, Physical
Chris J. Benmore, Zhenwei Gao, Luqing Wang, Xingkang Huang, Haihui Pu, Maria K. Y. Chan, Junhong Chen
Summary: This study used high energy X-ray diffraction experiments to investigate various materials, such as lead acetate solutions and liquids, and revealed the clustering behavior of lead at high concentrations and the characteristics of the water structure. The implications for lead removal using capacitive deionization are also discussed.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Nuclear Science & Technology
Jicheng Guo, Yifan Zhang, Karl Ludwig, Haoxuan Yan, Alexander Levy, Anubhav Wadehra, Michael C. Gao, Chris Benmore, Melissa Rose, Nicholas Condon, Adam Powell, Yu Zhong, Uday Pal
Summary: The atomic structure of FLiNaK and its evolution with temperature are studied using x-ray scattering and molecular dynamics simulations. The results show that the coordination number between cations and anions increases with increasing cation size. The changes in coordination geometry and distances lead to a relatively fixed F-F next-nearest neighbor distance. The evolution of F-F correlations can be understood through the broadening asymmetric neighbor distributions.
NUCLEAR MATERIALS AND ENERGY
(2023)
Article
Instruments & Instrumentation
Chris J. Benmore, Angela Edwards, Oliver L. G. Alderman, Brian R. Cherry, Pamela Smith, Daniel Smith, Stephen Byrn, Richard Weber, Jeffery L. Yarger
Summary: This study investigates the structural differences between liquid and glassy carbamazepine using high energy X-ray diffraction and empirical potential structure refinement. The results show significant structural differences, with an increase in hydrogen bonds and a decrease in non-bonded carbon-carbon interactions in the glassy state.
QUANTUM BEAM SCIENCE
(2022)
