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Search results for: lattice algorithms
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Possible quadrupole-order-driven commensurate-incommensurate phase transition in B20 CoGe
PublicationThe B20-type cobalt germanide CoGe was investigated by measuring the specific heat, resistivity, and 59Co nuclear magnetic resonance (NMR).We observed a phase transition at TQ = 13.7 K, evidenced by a very narrow peak of the specific heat and sharp changes of the nuclear spin-spin (T −1 2 ) and spin-lattice (T −1 1 ) relaxation rates. The fact that the entropy release is extremely small and the Knight shift is almost independent...
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Impact of Tetrazolium Ionic Liquid Thermal Decomposition in Solvothermal Reaction on the Remarkable Photocatalytic Properties of TiO2 Particles
PublicationIonic liquids (ILs) could serve as a structuring agent, a solvent, or a source of dopant during solvothermal synthesis of semiconductors particles. To understand the role of IL during formation of TiO2 particles, it is necessary to study the stability of this IL in solvothermal synthesis conditions, as well as studying the surface properties of formed TiO2 particles. In view of this, the effect of the 2,3,5-triphenyltetrazolium...
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Structural Properties and Water Uptake of SrTi1−xFexO3−x/2−δ
PublicationIn this work, Fe-doped strontium titanate SrTi1−xFexO3−x/2−δ, for x = 0–1 (STFx), has been fabricated and studied. The structure and microstructure analysis showed that the Fe amount in SrTi1−xFexO3−x/2−δ has a great influence on the lattice parameter and microstructure, including the porosity and grain size. Oxygen nonstoichiometry studies performed by thermogravimetry at different atmospheres showed that the Fe-rich compositions...
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Soft-mode enhanced type-I superconductivity in LiPd2Ge
PublicationThe synthesis, crystal structure, and physical properties (magnetization, resistivity, heat capacity) in combination with theoretical calculations of the electronic structure and phonon properties are reported for intermetallic compounds LiPd2X (X = Si, Ge, and Sn). LeBail refinement of powder x-ray diffraction data confirms that all compounds belong to the Heusler family (space group Fm-3m, No. 225). The lattice parameter increases...
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Iridium 5d -electron driven superconductivity in ThIr3
PublicationA polycrystalline sample of superconducting ThI r 3 was obtained by arc-melting Th and Ir metals. Powder x-ray diffraction revealed that the compound crystalizes in a rhombohedral crystal structure (R-3m, s.g. #166) with the lattice parameters: a = 5.3394 ( 1 ) Å and c = 26.4228 ( 8 ) Å . Normal and superconducting states were studied by magnetic susceptibility, electrical resistivity, and heat capacity measurements. The results...
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A new type of (TiZrNbTaHf)N/MoN nanocomposite coating: Microstructure and properties depending on energy of incident ions
PublicationA novel (TiZrNbTaHf)N/MoN nanocomposite coatings, which consist of the nitride of the high-entropy alloy and the binary nitride, were synthesized by vacuum-arc deposition at various substrate biases. The elemental composition, chemical bonding state, phase structure, microstructure and mechanical properties of the coatings were studied by high-resolution experimental methods: SIMS, GDMS, XPS, XRD, HR-TEM and nano-indentation. It...
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Experimental study and numerical simulation on porosity dependent direct reducibility of high-grade iron oxide pellets in hydrogen
PublicationThe transition to more environmentally friendly steel production methods has intensified research into hydrogen-based direct reduction (HyDR) of iron oxide pellets. The aim of this study is to systematically investigate the kinetics of the reduction process, the evolution of porosity and the resulting microstructural changes on the reduction behavior of high-quality pellets during HyDR of iron ore at different temperatures. A modified...
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Evolution of charge density wave order in continuous solid solutions Lu(Ni1-xCox)C2
PublicationPseudo-ternary solid solutions, Lu(Ni1-xCox)C2 (0 ≤ x ≤ 1), were studied by means of powder X-ray diffraction, differential thermal analysis as well as electrical resistivity and heat capacity measurements. The crystal structure of the Lu(Ni1-xCox)C2 series, as investigated by means of X-ray powder diffraction, is of structure type CeNiC2, space group Amm2, Pearson symbol oS8. The structural analysis reveals a non-monotonous evolution,...
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Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublicationParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublicationOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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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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Fermi-liquid behavior of binary intermetallic compounds Y3 M (M = Co, Ni, Rh, Pd, Ir, Pt)
PublicationA series of polycrystalline samples of Y3 M (M = Co, Ni, Rh, Pd, Ir, Pt), intermetallic binary compounds were synthesized by the arc-melting method. Powder x-ray diffraction (pXRD) confirmed the orthorhombic cementite-type crystal structure and allowed for the estimation of the lattice parameters. Physical properties were investigated by means of electrical resistivity and heat capacity measurements between 1.9 K and 300 K. All...
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Characteristics of LaCo 0.4 Ni 0.6-x Cu x O 3-δ ceramics as a cathode material for intermediate-temperature solid oxide fuel cells
PublicationIn this study, the effects of Cu-ion substitution on the densification, microstructure, and physical properties of LaCo0.4Ni0.6-xCuxO3-δ ceramics were investigated. The results indicate that doping with Cu ions not only enhances the densification but also promotes the grain growth of LaCo0.4Ni0.6-xCuxO3-δ ceramics. The Cu substitution at x ≤ 0.2 can suppress the formation of La4Ni3O10, while the excess Cu triggers the formation...
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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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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Effects of Ca2+, Mg2+, Na+, and K+ substitutions on the microstructure and electrical properties of GdCoO3 ceramics
PublicationGdCoO3-δ, Gd0.975Na0.025CoO3-δ, Gd0.98K0.02CoO3-δ, Gd0.98Ca0.02CoO3-δ, and GdCo0.99Mg0.01O3-δ ceramics were prepared via a solid-state reaction route. Among the dopants studied, substitution with Ca2+ slightly enhanced the densfication of GdCoO3 ceramics. All the lattice parameters of the doped ceramics were larger than those of pure GdCoO3-δ ceramic (a = 5.223 Å, b = 5.389 Å and c = 7.451 Å), and their cell volumes increased by...
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Machine-Learning-Powered EM-Based Framework for Efficient and Reliable Design of Low Scattering Metasurfaces
PublicationPopularity of metasurfaces has been continuously growing due to their attractive properties including the ability to effectively manipulate electromagnetic (EM) waves. Metasurfaces comprise optimized geometries of unit cells arranged as a periodic lattice to obtain a desired EM response. One of their emerging application areas is the stealth technology, in particular, realization of radar cross section (RCS) reduction. Despite...
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Structure of solvation water around the active and inactive regions of a type III antifreeze protein and its mutants of lowered activity
PublicationWater molecules from the solvation shell of the ice-binding surface are considered important for the antifreeze proteins to perform their function properly. Herein, we discuss the problem whether the extent of changes of the mean properties of solvation water can be connected with the antifreeze activity of the protein. To this aim, the structure of solvation water of a type III antifreeze protein from Macrozoarces americanus (eel...
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Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)
PublicationMagnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However,...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Rhythm and Colours of the Angles
PublicationABSTRACT The game of space was and still is a crucial aspect of visual arts. The aim of this study is to examine how the arrangement of hues, rhythms and angles of various polygons can create an impression of depth and movement on a flat surface. The so-called Penrose tiling and Ulam's spiral are mathematical models that have been applied for the painting experiment. There is a vast amount of evidence gathered over the ages that...
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Cathodic activation of synthesized highly defective monoclinic hydroxyl‐functionalized ZrO2 nanoparticles for efficient electrochemical production of hydrogen in alkaline media
PublicationThe high electrochemical stability of Zirconia (ZrO2) at high potentials strongly suggested it as an alternative to carbon supports, which experience reduced efficiency due to some corrosion problems particularly during prolonged electrocatalysis activity. However, the use of ZrO2 was limited by its low electrical conductivity and surface area. In this work, we developed a methodology for synthesizing monoclinic ZrO2 NPs with increased...
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Monometallic nanoparticles decorated and rare earth ions doped KTaO3/K2Ta2O6 photocatalysts with enhanced pollutant decomposition and improved H2 generation
PublicationNew, monometallic nanoparticles (MNPs) decorated surface and rare earth (RE) ions doped lattice of perovskite-type (KTaO3)/pyrochlore-type (K2Ta2O6) photocatalysts were successfully prepared by facile hydrothermal incorporation of RE ions into KTaO3/K2Ta2O6 lattices followed by photodeposition of MNPs. The impact of noble metal type (MNPs = Au, Pt, Rh) and rare earth dopant type (RE = Er, Pr) on the physicochemical properties correlated...
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Rare earth ions doped K 2 Ta 2 O 6 photocatalysts with enhanced UV–vis light activity
PublicationNew rare earth-doped K2Ta2O6 photocatalysts were successfully synthesized by hydrothermal method. The effect of dopant type (Y,Yb,Ho,Pr,Er) and amount of rare earth precursor (2,4,8 and 10 mol%) on the physicochemical and photocatalytic properties of RE-K2Ta2O6 have been investigated. All as-prepared materials were characterized by UV–vis diffuse reflectance spectroscopy, Brunauer-Emmett-Teller specific surface area measurement,...