Geometric Frustration Suppresses Long-Range Structural Distortions in Nb x V 1– x O 2
Not Available
36 MATERIALS SCIENCE↗
SEARCH · Search NASA
Results for “Diffuse Scattering”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Cross-Linked Ionomer Gel Separators for Polysulfide Shuttle Mitigation in Magnesium–Sulfur Batteries: Elucidation of Structure–Property Relationships
Cross-linked ionomer networks of varying poly- (ethylene glycol) diacrylate cross-linker chain length, ionic comonomer chemistry, and comonomer ratio have been studied for their use as polysulfide shuttle inhibiting separators in magnesium–sulfur (Mg–S) batteries. Through the use of X-ray scattering, polysulfide diffusion experiments, conductivity measurements, and Mg–S cell cycling, it was determined in this work that inclusion of tethered anions in polymer networks mitigates the polysulfide shuttle effect. Polysulfide crossover through networks into a bulk electrolyte can be reduced by absorption into the polymer gel, steric rejection, and electrostatic rejection, with the predominance of these mechanisms dictated by polymer composition and structure. The best network composition allowed an initial Mg–S cell discharge capacity of 522 mAh/g compared to a discharge capacity of 365 mAh/g using a literature standard glass fiber separator. The ionomer cell saw 67% capacity retention after three cycles, whereas the glass fiber separator could not complete the first charging cycle due to the polysulfide shuttle.
25 ENERGY STORAGE↗
Multiscale, mechanistic modeling of cesium transport in silicon carbide for TRISO fuel performance prediction
Understanding cesium (Cs) transport in TRistructural ISOtropic (TRISO) particle fuel is crucial for predicting fission product release in high-temperature reactors. However, current challenges include significant scatter in diffusivity data and unexplained temperature-dependent diffusion regimes in the silicon carbide layer. This study addresses these challenges by developing a multiscale, mechanistic Cs transport model integrating atomistic simulations and phase field modeling. Our model quantifies temperature and grain size effects on Cs diffusivity, attributing experimentally observed regimes to a transition from bulk-dominated diffusivity at high temperatures to grain boundary-dominated diffusivity at lower temperatures. The model, validated against diffusion measurements and advanced gas reactor (AGR)-1 and AGR-2 post-irradiation fission product release data, enhances the predictive capability of the BISON fuel performance code. This study advances our understanding of Cs release from TRISO particles and its dependence on temperature and silicon carbide grain size, with implications for the safety and efficiency of high-temperature nuclear reactors.
BISON↗
Evidence of Eu{sup 2+} 4f electrons in the valence band spectra of EuTiO{sub 3} and EuZrO{sub 3}
We report on optical band gap and valence electronic structure of two Eu{sup 2+}-based perovskites, EuTiO{sub 3} and EuZrO{sub 3} as revealed by diffuse optical scattering, electron energy loss spectroscopy, and valence-band x-ray photoelectron spectroscopy. The data show good agreement with the first-principles studies in which the top of the valence band structure is formed by the narrow Eu 4f{sup 7} electron band. The O 2p band shows the features similar to those of the Ba(Sr)TiO{sub 3} perovskites except that it is shifted to higher binding energies. Appearance of the Eu{sup 2+} 4f{sup 7} band is a reason for narrowing of the optical band gap in the title compounds as compared to their Sr-based analogues.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Coulomb collision effects on linear Landau damping
Coulomb collisions at rate ν produce slightly probabilistic rather than fully deterministic charged particle trajectories in weakly collisional plasmas. Their diffusive velocity scattering effects on the response to a wave yield an effective collision rate ν{sub eff} ≫ ν and a narrow dissipative boundary layer for particles with velocities near the wave phase velocity. These dissipative effects produce temporal irreversibility for times t ≳ 1/ν{sub eff} during Landau damping of a small amplitude Langmuir wave.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides
Systematic first principles studies of zinc-chalcogenides have been performed to understand their thermal transport behaviour. We have applied the Boltzmann transport equation in the relaxation time approximation to calculate the thermal conductivity of ZnS, ZnSe, and ZnTe. We find a thermal conductivity cross-over between ZnS and ZnSe at nanostructure sizes around 0.1–0.2 μm and explain this in terms of the different contributions of phonon modes in these materials. We study the effect of nanostructuring using both the diffusive boundary scattering and confined mean free path limit and discuss the variations in the results. Furthermore, we show the strong influence of isotope scattering on the thermal conductivity. The calculated thermal conductivity is found to be strongly dependent on the volume and we explain the observed differences between local density and generalized gradient approximation calculations. We compare further calculated thermal properties, such as the thermal expansion coefficient, to experiment to validate our approach.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Influence of etching processes on electronic transport in mesoscopic InAs/GaSb quantum well devices
We report the electronic characterization of mesoscopic Hall bar devices fabricated from coupled InAs/GaSb quantum wells sandwiched between AlSb barriers, an emerging candidate for two-dimensional topological insulators. The electronic width of the etched structures was determined from the low field magneto-resistance peak, a characteristic signature of partially diffusive boundary scattering in the ballistic limit. In case of dry-etching the electronic width was found to decrease with electron density. In contrast, for wet etched devices it stayed constant with density. Moreover, the boundary scattering was found to be more specular for wet-etched devices, which may be relevant for studying topological edge states.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline protein
To gain insight into crystalline protein dynamics, we performed molecular-dynamics (MD) simulations of a periodic 2 × 2 × 2 supercell of staphylococcal nuclease. We used the resulting MD trajectories to simulate X-ray diffraction and to study collective motions. The agreement of simulated X-ray diffraction with the data is comparable to previous MD simulation studies. We studied collective motions by analyzing statistically the covariance of alpha-carbon position displacements. The covariance decreases exponentially with the distance between atoms, which is consistent with a liquidlike motions (LLM) model, in which the protein behaves like a soft material. To gain finer insight into the collective motions, we examined the covariance behavior within a protein molecule (intraprotein) and between different protein molecules (interprotein). The interprotein atom pairs, which dominate the overall statistics, exhibit LLM behavior; however, the intraprotein pairs exhibit behavior that is consistent with a superposition of LLM and rigid-body motions (RBM). Our results indicate that LLM behavior of global dynamics is present in MD simulations of a protein crystal. They also show that RBM behavior is detectable in the simulations but that it is subsumed by the LLM behavior. Finally, the results provide clues about how correlated motions of atom pairs both within and across proteins might manifest in diffraction data. Overall, our findings increase our understanding of the connection between molecular motions and diffraction data and therefore advance efforts to extract information about functionally important motions from crystallography experiments.
59 BASIC BIOLOGICAL SCIENCES↗
Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate
Far-from-equilibrium phase transition dynamics is one of the grand challenges in modern materials science. A theoretical landmark is the Kibble–Zurek (KZ) scaling to describe the relationship between the temperature quenching rate and the resulting defect density in the vicinity of symmetry-breaking phase transformations. Despite the confirmation of the KZ scaling in ferroic perovskite materials and macroscopic simulations, its atomistic mechanisms remain elusive. Here, we demonstrate the KZ scaling using all-atom molecular dynamics simulations for a prototypical ferroelectric perovskite, barium titanate, with the scaling exponent corresponding to the theoretical prediction for rapid quenching. Simulated diffuse neutron scattering data are presented to guide future experiments.
Physics↗
Specific features of diffuse photon migration in highly scattering media with optical properties of biological tissues
Specific features of motion of photon density normalised maximum (PDNM) of pulsed radiation in highly scattering media with optical properties of biological tissues are described. A numerical simulation has confirmed that, when the object is a homogeneous cylinder, PDNM always moves to its geometric centre. In the presence of an absorbing inhomogeneity, PDNM moves towards the point symmetric to the geometric centre of the inhomogeneity with respect to the centre of the cylindrical object. In the presence of a scattering inhomogeneity, PDNM moves towards its geometric centre. (radiation scattering)
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Controlling inversion disorder in a stoichiometric spinel magnet
In the study of frustrated quantum magnets, it is essential to be able to control the nature and degree of site disorder during the growth process, as many measurement techniques are incapable of distinguishing between site disorder and frustration-induced spin disorder. Pyrochlore-structured spinel oxides can serve as model systems of geometrically frustrated three-dimensional quantum magnets; however, the nature of the magnetism in one well-studied spinel, ZnFe 2 O 4 , remains unclear. Here, we demonstrate simultaneous control of both stoichiometry and inversion disorder in the growth of ZnFe 2 O 4 single crystals, directly yielding a revised understanding of both the collective spin behavior and lattice symmetry. Crystals grown in the stoichiometric limit with minimal site inversion disorder contravene all the previously suggested exotic spin phases in ZnFe 2 O 4 . Furthermore, the structure is confirmed on the F$\bar{4}$3m space group with broken inversion symmetry that induces antiferroelectricity. The effective tuning of magnetic behavior by site disorder in the presence of robust antiferroelectricity makes ZnFe 2 O 4 of special interest to multiferroic devices.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Anisotropic Thermal Transport in Quasi-2D Ruddlesden-Popper Hybrid Perovskite Superlattices
Two-dimensional hybrid metal-halide perovskites (2D-MHPs) have emerged as important solution-processed semiconductors with favorable optical and electronic properties for diverse applications in photovoltaics, optoelectronics, and spintronics. The quasi-2D layered structures, featuring large acoustic impedance mismatches between the organic and inorganic sublattices, are expected to result in distinct and anisotropic thermal transport properties along the cross-plane and in-plane directions. Here, we introduce transducer-free vibrational-pump-visible-probe (VPVP) approaches that enable accurate quantification of anisotropic thermal transport properties in various archetypical single-crystalline 2D-MHPs. Specifically, using VPVP spectroscopy and VPVP microscopy, we measure the anisotropic thermal diffusivities of 2D-MHPs with systematically varied Pb-I octahedral layer thicknesses, as well as organic spacer types and lengths, revealing how these structural parameters alter the cross-plane and in-plane thermal transport properties in distinct ways. While diffuse interface scattering plays an important role in dictating cross-plane thermal transport, in-plane thermal transport is primarily determined by phonon transport within interconnected inorganic layers. Density functional theory incorporating four-phonon scatterings provides further insight into the low thermal conductivity and modest thermal conduction anisotropy in 2D-MHPs. Our work demonstrates a new all-optical and noncontact method, which requires minimal sample preparation and allows direct visualization of cross-plane and in-plane thermal transport, potentially compatible with sample environments. The demonstrated VPVP approaches can advance understanding of thermal transport in 2D-MHPs as well as wide-ranging hybrid and polymeric semiconductors beyond 2D-MHPs.
36 MATERIALS SCIENCE↗
Superconductivity Behavior in Epitaxial TiN Films Points to Surface Magnetic Disorder
In this work we analyze the evolution of the normal and superconducting properties of epitaxial TiN films, characterized by high Ioffe-Regel parameter values, as a function of the film thickness. As the film thickness decreases, we observe an increase of the residual resistivity, that becomes dominated by diffusive surface scattering for d ≤ 20 nm . At the same time, a substantial thickness-dependent reduction of the superconducting critical temperature is observed compared to the bulk TiN value. In such high-quality material films, this effect can be explained by a weak magnetic disorder residing in the surface layer with a characteristic magnetic defect density of approximately 10 12 cm –2 . Our results suggest that surface magnetic disorder is generally present in oxidized TiN films.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Stripe antiferromagnetic ground state of the ideal triangular lattice compound KErSe 2
Rare-earth triangular lattice materials have been proposed as a good platform for the investigation of frustrated magnetic ground states. KErSe 2 , with the delafossite structure, contains perfect two-dimensional Er 3 + triangular layers separated by potassium ions, realizing this ideal configuration and inviting study. In this study, we investigate the magnetism of KErSe 2 at millikelvin temperatures by heat capacity and neutron powder diffraction. Heat capacity results reveal a magnetic transition at 0.2 K in zero applied field. This long-range order is suppressed by an applied magnetic field of 0.5 T below 0.08 K. Neutron powder diffraction suggests that the zero-field magnetic structure orders with k = ( 1 2 , 0 , 1 2 ) in a stripe spin structure. Unexpectedly, Er is found to have a reduced moment of 3.06(1) μ B /Er in the ordered state, and diffuse magnetic scattering, which originates at higher temperatures, is found to persist in the ordered state, potentially indicating magnetic fluctuations. Neutron diffraction collected under an applied field shows a metamagnetic transition at ~ 0.5 T to ferromagnetic order with k = ( 0 , 0 , 0 ) and two possible structures, which are likely dependent on the applied field direction. The zero-field stripe spin structure can be explained by the anisotropic interactions or the first-, second-, and third-neighbor couplings in the antiferromagnetic triangular lattice.
2-dimensional systems↗
Suppressed incommensurate order in swedenborgite Ca 0.5 Y 0.5 BaCo 4 O 7
Swedenborgite Ca 0.5 Y 0.5 BaCo 4 O 7 (CYBCO) with geometrically frustrated kagome and triangular lattices exhibits a disordered ground state in spite of strong antiferromagnetic couplings between the Co spins. The character of the disordered state has been debated due to ambiguous Co states in the triangular layers. Here, we perform single-crystal diffuse neutron scattering experiments to fully characterize the short-range spin correlations in CYBCO. Through reverse Monte Carlo and self-consistent Gaussian approximation analyses, we confirm that the Co ions in both the kagome and triangular layers are magnetic, and the interlayer couplings, together with the lattice distortion, promote an incommensurate magnetic order that is suppressed possibly by exchange disorder. Our work clarifies the short-range spin correlations in CYBCO and establishes a general correspondence between unequal interactions and incommensurate spin correlations on the swedenborgite lattice.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Interplay between relaxational atomic fluctuations and charge density waves in La 2 − x Sr x CuO 4
Not Available
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Quantum graph models for transport in filamentary switching
The formation of metallic nanofilaments bridging two electrodes across an insulator is a mechanism for resistive switching. Examples of such phenomena include atomic synapses, which constitute a distinct class of memristive devices the behavior of which is closely tied to the properties of the filament. Until recently, experimental investigation of the low-temperature regime and quantum transport effects has been limited. However, with growing interest in understanding the true impacts of the filament on device conductance, comprehending quantum effects has become crucial for quantum neuromorphic hardware. Here, we discuss quantum transport resulting from filamentary switching in a narrow region where the continuous approximation of the contact is not valid, and only a few atoms are involved. In this scenario, the filament can be represented by a graph depicting the adjacency of atoms and the overlap between atomic orbitals. Using the theory of quantum graphs with locally diffusive node scattering, we calculate the scattering amplitude of charge carriers on this graph and explore the interplay between filamentary formation and quantum transport effects.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Magnetic order and interactions in ferrimagnetic Mn 3 Si 2 Te 6
The magnetism in Mn 3 Si 2 Te 6 has been investigated using thermodynamic measurements, first principles calculations, neutron diffraction and diffuse neutron scattering on single crystals. These data con rm that Mn3Si2Te6 is a ferrimagnet below T C 78 K. The magnetism is anisotropic, with magnetization and neutron diffraction demonstrating that the moments lie within the basal plane of the trigonal structure. The saturation magnetization of 1.6 B/Mn at 5K originates from the different multiplicities of the two antiferromagnetically-aligned Mn sites. First principles calculations reveal antiferromagnetic exchange for the three nearest Mn-Mn pairs, which leads to a competition between the ferrimagnetic ground state and three other magnetic configurations. The ferrimagnetic state results from the energy associated with the third-nearest neighbor interaction, and thus long- range interactions are essential for the observed behavior. Di use magnetic scattering is observed around the 002 Bragg reflection at 120 K, which indicates the presence of strong spin correlations well above T C . These are promoted by the competing ground states that result in a relative suppression of T C , and may be associated with a small ferromagnetic component that produces anisotropic magnetism below ≈ 330 K.
36 MATERIALS SCIENCE↗