565 Results Found

We investigated the effect of enhancement of superconducting transition temperature $T_c$ by nonmagnetic atom disorder in the series of filled skutterudite-related compounds (La${}_3{M}_4$Sn${}_{13}$, Ca${}_3$Rh${}_4$Sn${}_{13}$, Y${}_5$Rh${}_6$Sn${}_{18}$, Lu${}_5$Rh${}_6$Sn${}_{18}$; $M=$ Co, Ru, Rh), where the atomic...

Geometrical and structural disorders are inevitable in fabricated photonic structures and can significantly impact their optical performance. Here, we investigate the robustness of perfectly nonreciprocal diffraction (PND) against these two types of...

Single-phase high-entropy alloys with compositionally disordered elemental arrangements have excellent strength, but show a serious embrittlement effect with increasing strength. Precipitation-hardened high-entropy alloys, such as those strengthened...

Intrinsically disordered proteins (IDPs) pose challenges to conventional experimental techniques due to their large-scale conformational fluctuations and transient structural elements. This work presents computational methods for studying IDPs at var...

A compositional glass is a state with an unavoidable disorder in chemical compositions on each site, characterized by frustration and freezing of the compositional degrees of freedom at low temperature. From this state a full atomic long-range order...

The B-factor, also known as the atomic displacement parameter, is a fundamental metric in crystallography for quantifying the positional flexibility of atoms within crystal lattices. In structural biology, various developments have expanded the use o...

We present a field-theory description of ultracold bosonic atoms in the presence of a disordered external potential. By means of functional integration techniques, we aim to investigate and review the interplay between disordered energy landscapes an...

Neurodegenerative disorders (NDDs) are complex, multifactorial disorders with significant social and economic impact in today’s society. NDDs are predicted to become the second-most common cause of death in the next few decades due to an increa...

This study explains the ionic conductivity in the mineral sugilite (idealized formula: Fe₂Na₂K[Li₃Si₁₂O₃₀]) by resolving the dynamic disorder of both Li and Na cations using synchrotron X-ray single-crystal diffraction from 298 K to 1023 K. Non-zero...

MicroRNAs, which circulate in blood, are characterized by high diagnostic value; in biomedical research, they can be considered as candidate markers of various diseases. Mature microRNAs of glial cells and neurons can cross the blood–brain barrier an...

Prion diseases are neurodegenerative disorders characterized by the presence of oligomers and amyloid fibrils. These are the result of protein aggregation processes of the cellular prion protein (PrP^C) into amyloidal forms denoted as prions or PrP^Sc....

Structural and phase transformations in the microstructure and new metastable baro- and deformation-induced phases of the Ni₅₀Mn_28.5Ga_21.5 alloy, typical of the unique class of ferromagnetic shape memory Heusler alloys, have been systematically studi...

Rocksalt-type (Pb,Cd)Te belongs to IV–VI semiconductors exhibiting thermoelectric properties. With the aim of understanding of the influence of Cd substitution in PbTe on thermostructural and elastic properties, we studied PbTe and Pb_0.884Cd_0.116Te (...

Human red blood cells (RBCs) are unique cells with the remarkable ability to deform, which is crucial for their oxygen transport function, and which can be significantly altered under pathophysiological conditions. Here we performed ultrastructural a...

We report on X-ray photoelectron spectroscopy and ab initio electronic structure investigations of the skutterudite-related $R_5$Rh${}_6$Sn${}_{18}$ superconductors, where R = Sc, Y, and Lu. These compounds crystallise with a tetragonal structure (space group I$4_1/a$...

This study investigates the irradiation response of two L1₂-strengthened HEAs, (Ni₂Co₂FeCr)₉₂Ti₄Al₄ (TiHEA) and (Ni₂Co₂FeCr)₉₂Nb₄Al₄ (NbHEA), subjected to 6.4 MeV Fe³⁺ irradiation at 500 °C up to 30 dpa. Transmission electron microscopy (TEM) and...

The imaging and force–distance curve modes of atomic force microscopy (AFM) are explored to compare the morphological and mechanical signatures of platelets from patients diagnosed with classical neurodegenerative diseases (NDDs) and healthy in...

The state of red blood cells (RBCs) and their functional possibilities depend on the structural organization of the membranes. Cell morphology and membrane nanostructure are compositionally and functionally related to the cytoskeleton network. In thi...

A combination of synchrotron X-ray total scattering and molecular simulation is a powerful approach for reliable determination of the structure of δ-MgCl₂ as an indispensable component of heterogeneous Ziegler–Natta catalysts. Here, the s...

The phosphorylated kinase-inducible activation domain (pKID) adopts a helix–loop–helix structure upon binding to its partner KIX, although it is unstructured in the unbound state. The N-terminal and C-terminal regions of pKID, which adopt helices in...

We have performed quantum-mechanical calculations to examine the impact of disorder on thermodynamic, structural and electronic (magnetic) properties of Fe-Al systems with vacancies. A series of supercells was used and their properties were computed...

The effects of cooling rate and annealed temperature on the state of atomic order and microstructure of L2₁ domains of Ni₄₅Co₅Mn_36.6In_13.4 ribbons are investigated comprehensively. The state of atomic order is quantitatively studied by in situ X-ray...

Post-quench atomic reordering processes undergone by Ni₂Mn_1−xCu_xGa alloys have been characterized in detail. The obtained results corroborate the hypothesis that proposes an atomic ordering process additional to the B2↔L2₁ one, consisting...

Employing ab initio electronic structure methods, in this study, I examine the effect of order on the spin gapless semiconducting behavior of the Mn₂CoAl Heusler compound. The occurrence of atomic disorder in general destroys the spin gapless semicon...

The porous characteristics of disordered carbons are critical factors to their performance on hydrogen storage and electrochemical capacitors. Even though the porous information can be estimated indirectly by gas adsorption experiments, it is still h...

We studied the structural transformations and atomic rearrangements in strontium titanate (SrTiO₃) via nanosecond pulsed laser irradiation-induced melting and ultrafast quenching. Using scanning transmission electron microscopy, we determine that the...

The atomic disorder and the vibrational properties of Pd nanocubes have been studied through a combined use of X-ray diffraction and molecular dynamics simulations. The latter show that the trend of the mean square relative displacement as a function...

We have performed an ab initio study of vacancy-induced changes in thermodynamic, structural and magnetic properties of single-phase ferromagnetic Fe${}_2$CoAl with a chemically disordered (i) two-sublattice B2 phase or (ii) single-sublattice A2 phase. Th...

A K-rich nepheline sample from Nephton, Canada, with a composition of (K_1.83☐_0.17)Na_6.08[Al_7.98Si_8.04O₃₂], was studied using in situ synchrotron high-temperature (T) powder X-ray diffraction (XRD) data and Rietveld structure refinement from 25...

We study the behavior of poly(methyl methacrylate) (PMMA) exposed to femtosecond pulses of extreme ultraviolet and X-ray laser radiation in the single-shot damage regime. The employed microscopic simulation traces induced electron cascades, the therm...

Quantum-mechanical calculations are applied to examine magnetic and electronic properties of phases appearing in binary Fe-Al-based nanocomposites. The calculations are carried out using the Vienna Ab-initio Simulation Package which implements densit...

Using first-principles calculations based on the density functional theory, the effects of atomic vacancy defect, Frenkel-type defect and transition metal Z (Z = Sc, V and Zr) doping on magnetic and electric properties of the Ti₄N₃ MXene nanosheet we...

The diffusion bonding method is one of the most essential manufacturing technologies for Ti-steel composite plates. In this paper, the atomic diffusion behavior at the Fe-Ti interface during the bonding process of Ti-steel composite plates is studied...

The fluorine atom possesses many intrinsic properties that can be beneficial when incorporated into small molecules. These properties include the atom’s size, electronegativity, and ability to block metabolic oxidation sites. Substituents that...

We have performed a quantum-mechanical study of a B2 phase of Fe ${}_{70}$ Al ${}_{30}$ alloy with and without antiphase boundaries (APBs) with the {001} crystallographic orientation of APB interfaces. We used a supercell approach with the atoms dis...

It has been known that the modification of non-metallic solid materials (oxides, nitrides, etc.), e.g., the formation of tracks, sputtering representing atomic displacement near the surface and lattice disordering are induced by electronic excitation...

We applied first-principles electronic structure calculations to study structural, thermodynamic and elastic properties of nanocomposites exhibiting nearly perfect match of constituting phases. In particular, two combinations of transition-metal disi...

In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti³⁺ and Ti²⁺ ions substituted for the host Al atom in orthorhombic Pbnm...

In this paper, we present a theoretical formulation of magnetization dynamics in disordered binary alloys, based on the Kubo linear response theory, interfaced with a seamless combination of three approaches: density functional-based tight-binding li...

Single crystals of Fe_0.43Mo_2.56SbO_9.5 were obtained by hydrothermal techniques at 230 °C. The crystal structure was determined from single crystal X-ray diffraction data. The compound crystallizes in the non-centrosymmetric space group Pc with un...

Superhard boron-rich boron carbide coatings were deposited on silicon substrates by microwave plasma chemical vapor deposition (MPCVD) under controlled conditions, which led to either a disordered or crystalline structure, as measured by X-ray diffra...

Entropy is an important concept in thermodynamics, measuring the disorder in a system or, more precisely, the number of possible microscopic configurations of individual atoms or molecules of a system, i.e., microstates [...]

Intrinsically disordered proteins (IDPs) are molecules without a fixed tertiary structure, exerting crucial roles in cellular signalling, growth and molecular recognition events. Due to their high plasticity, IDPs are very challenging in experimental...

The atomic scale local structures affect the initiation performance of ultra-fine explosives according to the stimulation results of hot spot formation. However, the experimental characterization of local structures in ultra-fine explosives has been...

A fine-grained nepheline sample from Egan Chutes, Ontario, with the chemical composition (K_1.32▯_0.68)(Na_6.05Ca_0.22)[Al_7.77Si_8.21O₃₂], where ▯ represents vacancies, was studied through in situ synchrotron powder X-ray diffraction (XRD) dat...

In this study, we investigated the density of states extraction method for atomic-deposited ZnO thin-film transistors (TFTs) by analyzing gate-dependent field-effect mobility. The atomic layer deposition (ALD) method offers ultra-thin and smooth ZnO...

Mixed semiconductor ternary crystals were grown using the Bridgman–Stockbarger method. This is a high–temperature and high–pressure crystal growth method. Cd_1–xBe_xTe crystals were grown in the range of composition 0 < x <...

Reactions in water between the Cu₂(µ-EGTA) chelate (EGTA = ethylene-bis(oxyethyleneimino)tetraacetate(4-) ion) and Hdap in molar ratios 1:1 and 1:2 yield only blue crystals of the ternary compound [Cu₄(μ-EGTA)₂(μ-H(N₃)dap)₂(H₂O)₂]·...

Solidification needs an undercooling to drive the solidification front. If large undercoolings are achieved, metastable solid materials are solidified from the undercooled melt. Containerless processing provides the conditions to achieve large underc...

Molecular dynamics simulations using a three-body potential show that the melting and mechanical behaviors of silicon nanowires are strongly dependent on their cross-section area. For the wire with a small cross-section area, rearrangements of surfac...