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Search results for: LATTICE MODEL
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Electronic and lattice properties of noncentrosymmetric superconductors ThTSi (T=Co, Ir, Ni, and Pt)
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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Periodicity Matters: Grating or lattice resonances in the scattering by sparse arrays of subwavelength strips and wires.
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Fast Low-fidelity Wing Aerodynamics Model for Surrogate-Based Shape Optimization
PublicationVariable-fidelity optimization (VFO) can be efficient in terms of the computational cost when compared with traditional approaches, such as gradient-based methods with adjoint sensitivity information. In variable-fidelity methods, the directoptimization of the expensive high-fidelity model is replaced by iterative re-optimization of a physics-based surrogate model, which is constructed from a corrected low-fidelity model. The success...
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Application of a cellular automaton to simulations of granular flow in silos
PublicationA cellular automaton based on a gas model of hydrodynamics was used to calculate the kinematics of non-cohesive granular materials during confined flow in a mass flow and funnel flow model silo. In the model, collisions of particles were taken into account during granular flow. In addition, a simplified automaton was used wherein granular flow was assumed as an upward propagation of holes through a lattice composed of cells representing...
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular Lattice Material Rb3Yb(PO4)2
PublicationThe single-crystal growth, crystal structure, heat capacity, and anisotropic magnetization characterization of Rb3Yb- (PO4)2, a Yb-based triangular lattice material, are presented. Single-crystal X-ray diffraction shows that Rb3Yb(PO4)2 exhibits [Yb(PO4)]∞ layers, with the Yb in an ordered plane of equilateral triangles. One phosphate group oxygen that is not a near neighbor of the magnetic Yb displays positional disorder. The...
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New insights into the role of lattice oxygen in the catalytic carbonization of polypropylene into high value-added carbon nanomaterials
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Correction: New insights into the role of lattice oxygen in the catalytic carbonization of polypropylene into high value-added carbon nanomaterials
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On the effectiveness of Ni alloy-bronze composite lattice structures used in slide bearings operated under heavy loads
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Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
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Phonon confinement and interface lattice dynamics of ultrathin high-k rare earth sesquioxide films: the case of Eu2O3 on YSZ(001)
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Determination of Fe2+/Fe3+ mole ratio based on the change of precursor lattice parameters of wustite based iron catalysts for the ammonia synthesis
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 2. Off-Lattice Tests of the Method with Single Proteins
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Effect of ionic size of dopants on the lattice structure, electrical and electrochemical properties of La2−xMxNiO4+δ (M = Ba, Sr) cathode materials
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models
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Flexomagneticity in buckled shear deformable hard-magnetic soft structures
PublicationThis research work performs the first time exploring and addressing the flexomagnetic property in a shear deformable piezomagnetic structure. The strain gradient reveals flexomagneticity in a magnetization phenomenon of structures regardless of their atomic lattice is symmetrical or asymmetrical. It is assumed that a synchronous converse magnetization couples both piezomagnetic and flexomagnetic features into the material structure....
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Preliminary experimental research on stability of truss' joint with positive eccentricity
PublicationRecently, a very large interest in lightweight steel structures made from cold-formed sections has been noticeable. In the design practice, a large emphasis is put on rational shaping of both the thin-walled elements and constructions designed on them. The aim of this paper is to present the methodology for preparation of experimental research that model the behaviour of members in trusses made of cold-formed sections with positive...
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CeIr3: superconductivity in a phase based on tetragonally close packed clusters
PublicationWe present the crystallographic analysis, superconducting and spectroscopic characterization, and theoretical modeling of CeIr3. Lattice parameters a = 5.2945(1) Å and c = 26.219(1) Å are found for the R-3m symmetry crystal structure, which are close to the literature values. CeIr3 is a moderate type-II superconductor (κ GL = 17, λ e–p = 0.65) below 2.5 K. Ce ions exhibit a strongly intermediate valence character as evidenced by...
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Large Hall and Nernst responses from thermally induced spin chirality in a spin-trimer ferromagnet
PublicationThe long-range order of noncoplanar magnetic textures with scalar spin chirality (SSC) can couple to conduction electrons to produce an additional (termed geometrical or topological) Hall effect. One such example is the Hall effect in the skyrmion lattice state with quantized SSC. An alternative route to attain a finite SSC is via the spin canting caused by thermal fluctuations in the vicinity of the ferromagnetic ordering transition....
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Local material symmetry group for first- and second-order strain gradient fluids
PublicationUsing an unified approach based on the local material symmetry group introduced for general first- and second-order strain gradient elastic media, we analyze the constitutive equations of strain gradient fluids. For the strain gradient medium there exists a strain energy density dependent on first- and higher-order gradients of placement vector, whereas for fluids a strain energy depends on a current mass density and its gradients....
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Opposite pressure impact on electron-phonon coupling in Eu2+ and Ce3+ doped AlN
Open Research DataThis data analyzes the influence of pressure on electron–lattice interactions in the 5d excited states of Ce3+ and Eu2+ in the AlN host based on pressure-dependent photoluminescence and photoluminescence excitation spectra. High-pressure measurements on AlN samples doped with Eu2+ and Ce3+ ions reveal that the Stokes shift increases with pressure for...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublicationEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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At the Limits of Criticality-Based Quantum Metrology: Apparent Super-Heisenberg Scaling Revisited
PublicationWe address the question of whether the super-Heisenberg scaling for quantum estimation is indeed realizable. We unify the results of two approaches. In the first one, the original system is compared with its copy rotated by the parameter-dependent dynamics. If the parameter is coupled to the one-body part of the Hamiltonian, the precision of its estimation is known to scale at most as N−1 (Heisenberg scaling) in terms of the number...
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Sano-Tachiya-Noolandi-Hong, Onsager and Braun models vs Monte Carlo simulation of charge photogeneration in organic solids
PublicationThe Sano-Tachiya-Noolandi-Hong (STNH), Onsager, and Braun models as well as Monte Carlo (MC) simulations of charge recombination/separation have been applied for the first time to reproduce the results of the electromodulated photoluminescence measurements in vacuum-evaporated films of fluorescent materials commonly used in optoelectronic devices. The values of the electron-hole pair final recombination speed in the monomer emitters:...
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X-ray diffractometry results of the Sr0.86Ti0.65Fe0.35O3 powder
Open Research DataThis dataset contains results of X-ray diffractometry mesurement (XRD) of the Sr0.86Ti0.65Fe0.35O3-d (STF35) powder. The phase composition of the investigated STF35 powder was analyzed by XRD at room temperature. It confirms the formation of the cubic perovskite oxide phase. Calculated average lattice constant is a 3.90882(1) Å, with Goodness of Fit...
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Experimental database of 3D lattice structure scaffolds testing
Open Research DataDataset contains results of validation (experimental testing) of 3D lattice scaffolds proposed in the paper "Mathematical approach to design 3D scaffolds for the 3D printable bone implant". There are presented three series of experimental testing for each of seven tested scaffolds:
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On rotary inertia of microstuctured beams and variations thereof
PublicationWe discuss the classic rotary inertia notion and extend it for microstructured beams introducing new microinertia parameters as an additional dynamic response to microstructure changes. Slender structures made of beam- or platelet-lattice metamaterials may exhibit not only large translations and rotations but also general deformations of inner structure. Here we considered a few examples of beam-like structures and derive their...
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Planar Microwave Bragg Reflector Resonant Dielectric Sensor
PublicationIn this paper, a periodic structure is used to design a microwave Bragg reflector with the help of hexagonal lattice, which provides a 5 GHz wide stopband between the low-pass band with cut-off frequency 2.6 GHz and the bandpass response with start and stop frequency 7.8 GHz and 10.5 GHz, respectively. A defect in lattice allows passing a narrowband signal at 6 GHz which is found, from the dispersion relation, to be in the region...
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The scanning tunnelling micrographs of highly oriented pyrolytic graphite
Open Research DataThe dataset contains the results imaging of a sample of highly oriented pyrolytic graphite obtained using scanning tunneling microscopy. The above variant of scanning probe microscopy is one of the most convenient research techniques at atomic scales. The file contains images corresponding to increasing magnifications from the 1 um scale to a few nanometers....
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Ce site dilution effects in the antiferromagnetic heavy fermion CeIn3
PublicationLa-doped intermetallic single crystals of Ce1−xLaxIn3 were synthesized via an In self-flux method throughout the entire range (x = 0–1). The prototypical heavy-fermion compound CeIn3 shows an antiferromagnetic phase transition at 10.1 K and becomes superconducting near a critical pressure where TN is completely suppressed. As the La concentration increases, Ce moments are diluted, and the lattice constant increases linearly, satisfying Vegard’s...
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Dirac fermions and possible weak antilocalization in LaCuSb2
PublicationLayered heavy-metal square-lattice compounds have recently emerged as potential Dirac fermion materials due to bonding within those sublattices. We report quantum transport and spectroscopic data on the layered Sb square-lattice material LaCuSb2. Linearly dispersing band crossings, necessary to generate Dirac fermions, are experimentally observed in the electronic band structure observed using angle-resolved photoemission spectroscopy,...
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Reply to Comment on ‘Nanodiamond incorporated human liver mimicking phantoms: prospective calibration medium of magnetic resonance imaging’
PublicationDependence of the spin–lattice (T1) relaxation times on the nanodiamond concentration in human liver phantoms is discussed. Factors affecting stability and and reproducibility of these phantoms are presented. The need for comparative measurements on multiple MRI scanners for better understanding of potential variations in the obtained imaging data is emphasised.
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The luminescence study of Sr2−xSrxPN3:Eu2+ nitridophosphate.
Open Research DataIn this work, a series of Ca2−xSrxPN3:Eu2+ nitridophosphate phosphors through a solid-solution strategy involving a hot isostatic press was developed by collaborators from National Taiwan University. Unexpected dual emissions in the red and infrared regions are observed, different from previous research results. The unique change in red and near-infrared...
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Quadratic stochastic operators on Banach lattices
PublicationWe study the convergence of iterates of quadratic stochastic operators that are mean monotonic. They are defined on the convex set of probability measures concentrated on a weakly compact order interval S = [0, f] of a fixed Banach lattice F. We study their regularity and identify the limits of trajectories either as the “infimum” or “supremum” of the support of initial distributions.
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An Analysis of Periodic Arrangements of Cylindrical Objects of Arbitrary Convex Cross Sections with the Use of Field Matching Method
PublicationA problem of electromagnetic wave scattering from multilayered frequency selective surfaces is presented. Each surface is composed of periodically arranged cylindrical posts of arbitrary convex cross-section. The method of analysis is based on the direct field matching technique for a single cell, and the transmission matrix method with the lattice sums technique for periodic arrangement of scatterers.
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Study of Aliphatic Polyurethanes by the Low-Field 1H NMR Relaxometry Method with the Inversion of the Integral Transformation
PublicationIn this paper, the distributions of the 1H nuclear magnetic resonance (NMR) spin–lattice and spin–spin relaxation times are used to characterize the mobility of different sections of macromolecules of aliphatic polyurethanes and the cross-linking density of polymer chains. The NMR relaxometry method with inversion of integral transformation is applied to study the effect of poly (ethylene glycol) and glycerol phosphate calcium...
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Crystal structure and physical properties of AePd1-xP1+x (Ae = Ca, Sr)
PublicationWe report the discovery of two new compounds AePd1-xP1+x (Ae = Ca, Sr) crystallized in different hexagonal structures. Single crystals of AePd1-xP1+x (Ae = Ca, Sr) are obtained using the Bi-flux method. Crystallographic analysis by both powder and single crystal X-ray diffraction shows that CaPd1-xP1+x crystallizes in a non-centrosymmetric hexagonal structure with the space group P-6m2 (No.187) and lattice parameters a = b = 4.0391(9)...
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Spin-glass behavior in a binary Pr 3 Ir intermetallic compound
PublicationPolycrystalline Pr3Ir was synthesized by arc melting. Its cementite-type crystal structure (Pnma) was confirmed by powder X-ray diffraction and estimated lattice parameters are in agreement with literature. Physical properties were measured by means of the ac and dc magnetic susceptibility, electrical resistivity and heat capacity. Our results indicate spin-glass behavior in Pr3Ir with a freezing temperature Tf = 6.58 K and activation...
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Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
PublicationPolycrystalline LiGa2Ir has been prepared by a solid state reaction method. A Rietveld refnement of powder x-ray difraction data confrms a previously reported Heusler-type crystal structure (space group Fm-3m, No. 225) with lattice parameter a= 6.0322(1) Å. The normal and superconducting state properties were studied by magnetic susceptibility, heat capacity, and electrical resistivity techniques. A bulk superconductivity with...
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Structural and physical characterization of NpPt2In7
PublicationA new neptunium intermetallic compound, NpPt2In7, has been synthesized in polycrystalline form and characterized by several macroscopic techniques. A Rietveld analysis of its powder x-ray diffraction pattern shows that NpPt2In7 crystallizes in a tetragonal lattice with I4/mmm symmetry and lattice parameters a = 4.58471(3) Å, c = 21.5065(3) Å. Magnetic susceptibility, electrical resistivity, Hall effect, and heat capacity measurements indicate...
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Strong ellipticity conditions and infinitesimal stability within nonlinear strain gradient elasticity
PublicationWe discuss connections between the strong ellipticity condition and the infinitesimal instability within the nonlinear strain gradient elasticity. The strong ellipticity (SE) condition describes the property of equations of statics whereas the infinitesimal stability is introduced as the positive definiteness of the second variation of an energy functional. Here we establish few implications which simplify the further analysis...
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Investigation of magnetic order in a new intermetallic compound Nd2PtGe3
PublicationIn the present study we report a successful synthesis of the new intermetallic compound Nd2PtGe3 by an arc-melting method. The powder X-ray diffraction analysis indicates that this compound crystallizes in an disordered variant of the AlB2-type structure (space group P6/mmm, no. 191) with lattice parameters a = 4.2455 Å and c = 4. 1933 Å. The compound exhibits a cluster-glass transition below Tf = 2.9 K, characterized through ac...
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The chemical and mechanical pressure influence on chromium luminescence
Open Research DataIn this study, we aim to compare the changes in the luminescence properties of Ga2O3:Cr3+ modified by Al or Sc ion substitution (chemical pressure) and hydrostatic pressure. We find the same behavior for Ga2–xAlxO3:Cr3+ and different behavior for Ga2–xScxO3:Cr3+ in terms of the optical properties under chemical and mechanical pressure. We consider Al...
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Tuning the ferromagnetic phase in the CDW compound SmNiC2 via chemical alloying
PublicationWe report a study on tuning the charge density wave (CDW) ferromagnet SmNiC2 to a weakly coupled superconductor by substituting La for Sm. X-ray diffraction measurements show that the doped compounds obey Vegard’s law, where La (Lu) alloying expands (shrinks) the lattice due to its larger (smaller) atomic size than Sm. In the series Sm1−xLaxNiC2, CDW transition (TCDW =148K) for SmNiC2 is gradually suppressed, while the ferromagnetic...
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Curing epoxy with electrochemically synthesized Zn Fe3-O4 magnetic nanoparticles
PublicationCathodic electrodeposition (CED) was applied in synthesis of undoped and zinc (Zn) doped Fe3O4 nanoparticles. Changes in the lattice structure of nanoparticles were monitored using X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM) supported by dispersive X-ray spectrometry (EDS), and vibrating sample magnetometry (VSM). Detailed analyses explored the formation of ZnxFe3–xO4 nanoparticles with x ≈ 0.1,...
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The homometallic warwickite V 2 OBO 3
PublicationThe synthesis, structure and elementary magnetic characterization of the homometallic warwickite V2OBO3 are reported. The material adopts the orthorhombic warwickite structure type at room temperature, space group Pnma (No. 62) with lattice parameters a = 9.2317(1) Å, b = 3.1172(1) Å, and c = 9.5313(1) Å. Temperature-dependent magnetic susceptibility, electrical resistivity, and specific heat measurements show anomalies near 35 K,...
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Structure and water uptake in BaLnCo2O6−δ (Ln =La, Pr, Nd, Sm, Gd, Tb and Dy)
PublicationThe structure of BaLnCo2O6-δ (Ln =La, Pr, Nd, Sm, Gd, Tb and Dy) was studied by the means of synchrotron radiation powder X-ray diffraction, neutron powder diffraction and Transmission Electron Microscopy (TEM), while water uptake properties were analysed with the use of thermogravimetry (TG) and water adsorption isotherms. The structure refinement revealed that the dominant phase in all compositions was orthorhombic with an ordering...
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublicationGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...