Article
Materials Science, Ceramics
P. Jovari, V Nazabal, C. Boussard, S. Cui, I Kaban, S. Michalik, M. A. Webb, D. Le Coq, R. Chernikov, N. Chen, J. Darpentigny
Summary: This study examined glasses with approximate compositions of GeTe4-Ag using multiple experimental techniques. By employing simulation techniques, the chemical correlations were determined. The results showed that Ge atoms were mainly fourfold coordinated, while Te atoms were predominantly twofold coordinated. Additionally, the addition of Ag did not alter the topology of the GeTe4 host network, and neighboring GeTe4 tetrahedra continued to predominantly exhibit corner sharing configuration.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Chemistry, Physical
Stefan Michalik, Pal Jovari, Karel Saksl, Martin Durisin, Dusan Balga, Jacques Darpentigny, Michael Drakopoulos
Summary: Detailed information on the atomic arrangement of glassy Cu54Hf46, Cu61Hf39 and Cu69Hf31 alloys has been obtained through reverse Monte Carlo simulation using high-energy X-ray diffraction and neutron diffraction data. Cu-centered clusters exhibit stronger ordering compared to Hf-centered clusters, and Cu54Hf46 and Cu61Hf39 have better glass forming ability than Cu69Hf31.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Nathan J. Szymanski, Zhengyan Lun, Jue Liu, Ethan C. Self, Christopher J. Bartel, Jagjit Nanda, Bin Ouyang, Gerbrand Ceder
Summary: Pair distribution function (PDF) analysis is a powerful technique for characterizing short-range order (SRO) in disordered materials. This study outlines an approach to model SRO using first-principles calculations based on the cluster-expansion formalism and validates it on neutron scattering data from two disordered rocksalt oxyfluorides. The results demonstrate the importance of considering local variations in site occupancies and bond lengths in accurately interpreting experimental PDF data.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Olexiy Yakovenko, Volodymyr Kazimirov, Yaroslavna Kashirina, Volodymyr Sokolskii, Nataliya Golovataya, Natalia Kotova, Oleksandr Roik
Summary: The short-range order in liquid Al-Ni-Sn alloys was studied using X-ray diffraction and Reverse Monte Carlo simulations. The results show that Al-Sn-Ni melts have a micro-inhomogeneous structure with the presence of atomic clusters resembling liquid Sn and Ni-Sn coordination. The influence of atomic size ratio and pair atomic interactions on the short-range order is discussed.
Article
Chemistry, Inorganic & Nuclear
Dileep Kumar Yadav, Qiang Zhang, Krzysztof Gofryk, Harikrishnan S. Nair, Sitharaman Uma
Summary: We conducted a comprehensive study on the synthesis, structure, and magnetic properties of honeycomb oxide Na3Mn2SbO6 using neutron diffraction, heat capacity, and magnetization measurements. Our results confirmed a monoclinic structure and demonstrated the coexistence of long-range and short-range magnetic ordering. We also observed a spin-flop transition and identified the fully ordered magnetic ground state of Na3Mn2SbO6 as a Neel antiferromagnetic. These findings highlight the importance of developing new honeycomb oxides.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Ceramics
Silvio Buchner, Altair Soria Pereira, Joao C. de Lima, Naira Maria Balzaretti
Summary: The study found that annealing of lithium disilicate glass affects its short and medium-range order, even at temperatures well below the glass transition temperature T-g.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Nanoscience & Nanotechnology
Neta Ellert, Eyal Yahel, Guy Makov
Summary: The short-range order in water and ice varies with temperature and pressure, resulting in different structures under different conditions.
Article
Physics, Condensed Matter
R. M. Khusnutdinoff, R. R. Khairullina, A. A. Suslov, V. Lad'yanov, A. Mokshin
Summary: This study reveals the presence of icosahedral short-range order in nickel melts, which can transform into clusters with a fcc/hcp symmetry through a "liquid-crystal" phase transition. It also highlights the inadequacy of the Voronoi tessellation method in correctly identifying the distorted icosahedral short-range order in metal melts.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Fatma Khammassi, Wajdi Cherif, Aminta Mendoza, Daniel Salazar-Jaramillo, Senentxu Lanceros-Mendez, Mohamed Dammak
Summary: This work investigates the effect of lightly Cr3+-doped ions on the structural, magnetic, and critical behavior of La0.7Ca0.3Mn1-xCrxO3 compounds. The compounds adopt a single phase rhombohedral structure. XRD analysis is used to compare crystallite sizes, and various methods are employed to examine the contributions of crystallite sizes and lattice microstrains. The magnetic data shows a second-order paramagnetic-ferromagnetic phase transition and the presence of a Griffiths Phase.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Physics, Multidisciplinary
Alexander G. Gavriliuk, Viktor V. Struzhkin, Anna G. Ivanova, Vitali B. Prakapenka, Anna A. Mironovich, Sergey N. Aksenov, Ivan A. Troyan, Wolfgang Morgenroth
Summary: The insulator-metal transition and collapse of spin and magnetism in NiO are important topics in the study of strong electronic correlations. This study reports an iso-structural transition in NiO accompanying the observed transition to the metallic state, providing resolution to experimental controversies and confirming recent theoretical models. The findings stimulate further efforts to understand this prototype Mott insulator.
COMMUNICATIONS PHYSICS
(2023)
Article
Materials Science, Coatings & Films
Shuang Zhang, Chuang Dong, Peter Haeussler
Summary: This article discusses the spherical-periodic order in the pair-correlation functions of crystalline systems, using simple crystal structures as examples. The spherical-periodic picture helps to understand the atomic density distribution and charge-neutral entities in crystal structures.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Materials Science, Multidisciplinary
Mitra L. Taheri, Elaf Anber, Annie Barnett, Simon Billinge, Nick Birbilis, Brian DeCost, Daniel L. Foley, Emily Holcombe, Jonathan Hollenbach, Howie Joress, Georgia Leigh, Yevgeny Rakita, James M. Rondinelli, Nathan Smith, Michael J. Waters, Chris Wolverton
Summary: This article reviews the opportunities and challenges associated with complex concentrated materials that exhibit short-range order. It discusses the difficulties in accurately representing, characterizing, and designing materials with such complexity. The advancements in high-resolution, high-fidelity methods, and machine-learning-aided techniques have paved the way for the realization of deterministically short-range ordered complex concentrated systems, enabling their development for various applications in functional, structural, and biomedical fields.
Article
Chemistry, Physical
I Pethes, P. Jovari, S. Michalik, T. Wagner, V Prokop, I Kaban, D. Szaraz, A. Hannon, M. Krbal
Summary: Short range order and topology of GexS100-x glasses with a composition range of 20 <= x <= 42 at% were investigated using neutron diffraction, X-ray diffraction, and Ge K-edge extended X-ray absorption fine structure (EXAFS) measurements. The experimental data sets were analyzed using the reverse Monte Carlo simulation method. It was observed that both Ge and S atoms in the glasses satisfied the Mott-rule, with Ge and S atoms having 4 and 2 neighbors, respectively. The chemically ordered network model described the structure of these glasses, with Ge-S bonds being preferred and S-S bonds only present in S-rich glasses. Ge-Ge bonds were found to be necessary in Ge-rich glasses, and the connections between Ge atoms, such as edge-sharing GeS4/2 tetrahedra, were analyzed. The frequency of primitive rings was also calculated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
A. Simonov, P. Rabiller, C. Mariette, L. Guerin, A. Bosak, A. Popov, B. Toudic
Summary: Investigation of single-crystal diffuse scattering in n-alkane/urea inclusion compounds reveals the correlation between the positions of alkane molecules in neighboring channels and extracts the effective interaction potentials mediated by the relaxation of urea molecules.
Article
Metallurgy & Metallurgical Engineering
Yu. P. Chernenkov, N. V. Ershov, Yu. N. Gornostyrev, V. A. Lukshina, O. P. Smirnov, D. A. Shishkin
Summary: The atomic structure of Fe-Ga alloys with different compositions has been studied using X-ray diffraction method. It was found that the alloy with 18% gallium forms short-range order of D0(3) type, and the volume fraction of D0(3) phase increases significantly during annealing. In the alloys with other compositions, the D0(3) type of short-range order is absent, but diffuse peaks related to small clusters were observed.
PHYSICS OF METALS AND METALLOGRAPHY
(2022)
Article
Chemistry, Physical
Johan Larsson, Ashley P. Williams, Marie Wahlgren, Lionel Porcar, Stefan Ulvenlund, Tommy Nylander, Rico F. Tabor, Adrian Sanchez-Fernandez
Summary: Recent studies have demonstrated that the rheological properties of systems formed by the self-assembly of long tail sugar-based surfactants into worm-like micelles can be tuned by subtle modifications of the surfactant monomer's molecular characteristics. The anomeric configuration of the surfactant was found to induce significant changes in nanostructure and rheology, with shear-thinning behavior relating to the re-arrangement of worm-like micelles. These findings provide a detailed mechanism by which sugar-based surfactants control the rheology of the fluid, offering potential for future studies in this area.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Mark Louis P. Vidallon, Luke W. Giles, Matthew J. Pottage, Calum S. G. Butler, Simon A. Crawford, Alexis Bishop, Rico F. Tabor, Liliana de Campo, Boon Mian Teo
Summary: The study utilized neutron scattering techniques to observe the phase transition of polydopamine-shelled perfluorocarbon emulsion droplets into microbubbles upon heating, showing that the transition temperatures are higher than the boiling points of pure liquid perfluorocarbons. Analysis and model fitting of neutron scattering data allowed monitoring of droplet size distributions at different temperatures, providing valuable insights into the transformation of these emulsion droplet systems.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Alexandra Semenova, Mark Louis P. Vidallon, Bart Follink, Paul L. Brown, Rico F. Tabor
Summary: A novel procedure for the synthesis of polyethylenimine (PEI)-silica nanocomposite particles with high adsorption capacities has been developed based on an emulsion templating concept. The resulting composite showed exceptional chelating properties for charged species and demonstrated great potential in various industries. By modulating emulsification conditions, the production of smaller particles was achieved, further enhancing the binding capacities for copper ions.
Article
Chemistry, Physical
Thomas M. McCoy, Alexander J. Armstrong, Jackson E. Moore, Stephen A. Holt, Rico F. Tabor, Alexander F. Routh
Summary: This study investigates the spontaneous adsorption of graphene oxide (GO) sheets at the air-water interface using X-ray reflectivity (XRR) measurements. It is found that GO sheets do not spontaneously adsorb at the air-water interface, but can be driven to the surface when incorporated with surfactant molecules at optimal ratios. However, excessive surfactant can inhibit GO surface adsorption.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Microscopy
T. C. Petersen, C. Zhao, E. D. Bojesen, N. L. N. Broge, S. Hata, Y. Liu, J. Etheridge
Summary: Researchers utilize a geometric approach to track robust topological features under imaging conditions that violate the Radon projection assumption, enabling 3D reconstructions with emphasis on phase contrast. By invoking a sparsity assumption and segmenting interest points from the outset, noise reduction is achieved.
Article
Microscopy
T. Mawson, D. J. Taplin, H. G. Brown, L. Clark, R. Ishikawa, T. Seki, Y. Ikuhara, N. Shibata, D. M. Paganin, M. J. Morgan, M. Weyland, T. C. Petersen, S. D. Findlay
Summary: This study compares experimental case studies with image simulations to determine the parameters that require precise characterization for reliable interpretation of reconstructed phases in quantitative differential phase contrast imaging. Coherent and incoherent lens aberrations are found to have the most significant impact, while noise and non-periodic boundary conditions have less of an effect.
Article
Acoustics
Mark Louis P. Vidallon, Ekaterina Salimova, Simon A. Crawford, Boon Mian Teo, Rico F. Tabor, Alexis I. Bishop
Summary: This study optimized the process parameters for ultrasound-assisted fabrication of polydopamine-shelled perfluorocarbon emulsion droplets. The results showed that emulsion droplets with bimodal size distributions exhibited significant photoacoustic signal enhancement. The performance of these droplets in mimicked tissue media was evaluated, demonstrating that the bimodal droplets can enhance the photoacoustic signal up to five folds. Furthermore, using enhanced photoacoustic images, the maximal tissue imaging depths were explored for the droplets, indicating potential applications in theranostics and other imaging modalities.
ULTRASONICS SONOCHEMISTRY
(2022)
Review
Acoustics
Mark louis p. Vidallon, Boon mian Teo, Alexis i. Bishop, Rico f. Tabor
Summary: Ultrasound has important applications in diagnostic imaging, and new colloidal systems are being developed to address issues with commercial ultrasound contrast agents and expand their utility in targeted drug delivery and multimodal imaging. These systems, fabricated from or modified with biologically derived materials, show potential for biomedical applications, particularly imaging-guided treatments. This review article discusses recent developments, challenges, limitations, and future directions of colloids with ultrasound contrast enhancement.
ULTRASOUND IN MEDICINE AND BIOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Calum S. G. Butler, Luke W. Giles, Anna V. Sokolova, Liliana de Campo, Rico F. Tabor, Kellie L. Tuck
Summary: Azobenzene-containing surfactants have been widely studied for their use in generating photoresponsive systems. This research focuses on tail substituted azo-surfactants to understand how surfactant structure can be tailored for specific applications. The study reveals the significant influence of tail group structure and intermolecular pi-pi interactions on the behavior of azo-surfactants.
Article
Chemistry, Multidisciplinary
Amelia C. Y. Liu, Timothy J. Davis, Toon Coenen, Sangeetha Hari, Lenard M. Voortman, Zhou Xu, Gangcheng Yuan, Patrycja M. Ballard, Alison M. Funston, Joanne Etheridge
Summary: Waveguide modes in chemically-grown silver nanowires on silicon nitride substrates are observed using cathodoluminescence excited by high-energy electrons. The presence of a long-range, travelling surface plasmon mode modulates the coupling efficiency of incident electron energy into the nanowires, causing oscillations in the measured cathodoluminescence. The experimental data are modeled using the theory of surface plasmon polariton modes, allowing for extraction of complex mode wavenumbers and excitation strength of the long-range surface plasmon mode.
Article
Computer Science, Artificial Intelligence
Timothy Petersen, Benjamin Cavy, David Paganin, Imants Svalbe
Summary: In this study, a new family of multi-level integer 2D arrays is introduced. The construction of these arrays is based on Fourier and Finite Radon Transforms, resulting in periodic perfect arrays with perfect autocorrelation and minimal cross-correlation. These arrays have several useful properties, including odd integer values, conjugate spatial symmetry, and preservation of off-peak autocorrelation values regardless of changes to the array's origin.
ANNALS OF MATHEMATICS AND ARTIFICIAL INTELLIGENCE
(2023)
Article
Chemistry, Physical
Urvashi Bothra, Pramiti Hui, Wen Liang Tan, Eliot Gann, Hariprasad Venugopal, Chandramouli Subramaniam, Amelia C. Y. Liu, Christopher R. McNeill, Dinesh Kabra
Summary: Improvement in the efficiency of organic photovoltaics (OPVs) is mainly attributed to non-fullerene acceptors (NFAs). However, NFAs exhibit an anisotropic chemical structure, resulting in over-sized aggregation, which can affect the exciton dissociation and charge transport. This study investigates the composition and local molecular ordering in bulk heterojunction (BHJ) blend films of the polymer donor and NFAs by manipulating the drying kinetics of the film formation. The researchers found that the molecules are oriented differently at the edge and at the center of these domains, a feature that has not been observed previously in spin-coated films containing NFAs.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Multidisciplinary Sciences
Amelia C. Y. Liu, Espen D. Bojesen, Rico F. Tabor, Stephen T. Mudie, Alessio Zaccone, Peter Harrowell, Timothy C. Petersen
Summary: This study reveals a strong correlation between the centrosymmetry of nearest-neighbor polyhedra and the local mechanical stability in glasses. By examining the distribution of local stability and centrosymmetry, the underlying relationship between particle-level structure and larger-scale behavior is uncovered, demonstrating the significance of local structural transformations in predicting stability.
