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At least 145 records · Page 8

Origins of anisotropic transport in the electrically switchable antiferromagnet Fe 1/3 NbS 2

Recent experiments on the antiferromagnetic intercalated transition metal dichalcogenide Fe 1/3 NbS 2 have demonstrated reversible resistivity switching by application of orthogonal current pulses below its magnetic ordering temperature, making Fe 1/3 NbS 2 promising for spintronics applications. Here, we perform density functional theory calculations with Hubbard U corrections of the magnetic order, electronic structure, and transport properties of crystalline Fe 1/3 NbS 2 , clarifying the origin of the different resistance states. The two experimentally proposed antiferromagnetic ground states, corresponding to in-plane stripe and zigzag ordering, are computed to be nearly degenerate. In-plane cross sections of the calculated Fermi surfaces are anisotropic for both magnetic orderings, with the degree of anisotropy sensitive to the Hubbard U value. The in-plane resistance, computed within the Kubo linear response formalism using a constant relaxation time approximation, is also anisotropic, supporting a hypothesis that the current-induced resistance changes are due to a repopulating of antiferromagnetic domains. Our calculations indicate that the transport anisotropy of Fe 1/3 NbS 2 in the zigzag phase is reduced relative to stripe, consistent with the relative magnitudes of resistivity changes in experiment. Finally, our calculations reveal the likely directionality of the current-domain response, specifically, which domains are energetically stabilized for a given current direction.

36 MATERIALS SCIENCE↗

Effects of Accident Thermal Loading on In-Plane Shear Behavior of Steel-Plate Composite Walls

Structural walls in safety-related nuclear facilities are required to be designed for seismic and accident thermal (due to postulated high-energy pipe break events) loading combination. Current U.S. and international codes provide limited guidance for analysis and design of walls for this loading combination. This paper describes the experimental results and observations from tests conducted on a laboratory-scale (1:4 to 1:5) test unit representing steel-plate composite (SC) walls subjected to combined in-plane (seismic) and accident thermal loading. The test unit was subjected to surface temperatures of up to 450°F in combination with cyclic in-plane loading. Results of similar experiments recently conducted in Japan are also summarized (with surface temperatures up to 570°F). Surface heating combined with the low thermal conductivity and high specific heat of concrete resulted in nonlinear thermal gradients through the thickness of the specimens. These nonlinear thermal gradients and the associated self- or internal restraint led to extensive concrete cracking. This concrete cracking reduced the initial and secant stiffness of the specimens. The initial stiffness of the heated specimens reduced to 30 to 40% of the initial stiffness of the control (unheated) specimen. The secant stiffness of the heated specimens reduced up to 50% of the secant stiffness of the control (unheated) specimen. However, the in-plane shear strength of the heated SC specimens was still approximately 10 to 30% greater than the nominal in-plane shear strength calculated, for the limit state of steel plate von Mises yielding, using AISC N690 equations and measured material properties. Evaluation of the experimental results and observations suggests that the in-plane shear strength of SC walls subjected to typical accident surface temperatures (up to 570°F) can be estimated conservatively using the current provisions of AISC N690. The stiffness for accident thermal loading combinations can be considered to reduce from cracked composite stiffness at ambient temperature to fully cracked—that is, steel-only stiffness as the surface temperature increases up to typical accident value.

Construction & Building Technology↗

Adsorption of REEs to Kaolinite via Ion Exchange and Surface Complexation as a Function of Water Chemistry

Rare earth elements (REEs) are critical components of modern technology behind renewable energy, transportation, and electronics but have a limited current supply. A substantial portion of global REE production relies on ion adsorption deposits. A high abundance of kaolinite in REE enrichment zones within these deposits suggests that kaolinite controls the subsurface migration of REEs. This study aimed to improve the current understanding of REE binding to kaolinite under varying water chemistry conditions. We conducted batch experiments with kaolinite (KGa-2) and three REEs (Nd, Dy, and Yb) at varying pH, electrolyte concentration, dissolved inorganic carbon (DIC), low molecular weight organic acids (citric and oxalic acids), and total REE concentration conditions. Increasing electrolyte concentration inhibits REE adsorption at pH < 7, suggesting that ion exchange contributes to adsorption at these pH values. DIC affects adsorption above pH 7–8 by forming strong aqueous complexes with heavy REEs. Citric acid decreases REE adsorption via aqueous complexation of REEs at pH > 5 but does not affect adsorption at pH < 5. The surface complexation model captures the main adsorption trends with two mechanisms: ion exchange on basal planes at pH < ∼6 and inner-sphere surface complexation to edge sites at pH > ∼6. Equilibrium constants for surface complexation increase in the order of Yb > Dy > Nd, indicating a higher strength of adsorption for heavy REEs. This study demonstrates how water chemistry conditions control the adsorption mechanisms that may determine the mobility of REEs in subsurface environments rich in kaolinite.

58 GEOSCIENCES↗

Adsorption of Rare Earth Elements to Kaolinite [dataset]

Rare earth elements (REEs) are critical components of modern technology behind renewable energy, transportation, and electronics but have a limited current supply. A substantial portion of global REE production relies on ion adsorption deposits. A high abundance of kaolinite in REE enrichment zones within these deposits suggests that kaolinite controls the subsurface migration of REEs. This study aimed to improve the current understanding of REE binding to kaolinite under varying water chemistry conditions. We conducted batch experiments with kaolinite (KGa-2) and three REEs (Nd, Dy, and Yb) at varying pH, electrolyte concentration, dissolved inorganic carbon (DIC), low molecular weight organic acids (citric and oxalic acids), and total REE concentration conditions. Increasing electrolyte concentration inhibits REE adsorption at pH 7, suggesting that ion exchange contributes to adsorption at these pH values. DIC affects adsorption above pH 7−8 by forming strong aqueous complexes with heavy REEs. Citric acid decreases REE adsorption via aqueous complexation of REEs at pH 5 but does not affect adsorption at pH 5. The surface complexation model captures the main adsorption trends with two mechanisms: ion exchange on basal planes at pH ∼6 and inner-sphere surface complexation to edge sites at pH ∼6. Equilibrium constants for surface complexation increase in the order of Yb Dy Nd, indicating a higher strength of adsorption for heavy REEs. This study demonstrates how water chemistry conditions control the adsorption mechanisms that may determine the mobility of REEs in subsurface environments rich in kaolinite.

58 GEOSCIENCES↗

Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Physical vapor deposition of organic explosives enables growth of polycrystalline films with a unique microstructure and morphology compared to the bulk material. This study demonstrates the ability to control crystal orientation and porosity in pentaerythritol tetranitrate films by varying the interfacial energy between the substrate and the vapor-deposited explosive. Additionally, variation in density, porosity, surface roughness, and optical properties is achieved in the explosive film, with significant implications for initiation sensitivity and detonation performance of the explosive material. Various surface science techniques, including angle-resolved X-ray photoelectron spectroscopy and multiliquid contact angle analysis, are utilized to characterize interfacial characteristics between the substrate and explosive film. Optical microscopy and scanning electron microscopy of pentaerythritol tetranitrate surfaces and fracture cross sections illustrate the difference in morphology evolution and the microstructure achieved through surface energy modification. X-ray diffraction studies with the Tilt-A-Whirl three-dimensional pole figure rendering and texture analysis software suite reveal that high surface energy substrates result in a preferred (110) out-of-plane orientation of pentaerythritol tetranitrate crystallites and denser films. Low surface energy substrates create more randomly textured pentaerythritol tetranitrate and lead to nanoscale porosity and lower density films. This work furthers the scientific basis for interfacial engineering of polycrystalline organic explosive films through control of surface energy, enabling future study of dynamic and reactive detonative phenomena at the microscale. Results of this study also have potential applications to active pharmaceutical ingredients, stimuli-responsive polymer films, organic thin film transistors, and other areas.

36 MATERIALS SCIENCE↗

Surface Reordering During Layer‐by‐Layer Growth on SrTiO 3

With the development of layer‐by‐layer growth techniques such as molecular beam epitaxy (MBE), it is now possible to construct materials with atomic‐level precision, with the layer sequence primarily determined by the growth recipe. However, materials can still restructure in the high‐temperature growth environment with surface thermodynamics strongly influencing growth behavior. Here, we demonstrate that growth on ${\rm SrTiO}_{3}$ (001), the principal platform for oxide electronics, does not occur in a layer‐by‐layer fashion but follows a more complex process in which a ${\rm TiO}_{2}$ plane continually diffuses toward the growth surface. Employing in situ synchrotron X‐ray scattering combined with ab initio thermodynamic calculations, we discover the existence of a stable ${\rm TiO}_{2}$ double‐layer structure on the pristine substrate and the occurrence of dynamic layer rearrangement during homoepitaxial growth by oxide MBE. Our findings suggest that the current methods used to precisely control ${\rm SrTiO}_{3}$ surfaces are limited, as well as our ability to dictate the composition of ultrathin films, resulting in important ramifications regarding the surface reactivity of perovskite materials grown on ${\rm SrTiO}_{3}$.

Coherent Bragg Rod Analysis↗

Localized strain profile in surface electrode array for programmable composite multiferroic devices

In this work, we investigate localized in-plane strains on the microscale, induced by arrays of biased surface electrodes patterned on piezoelectrics. Particular focus is given to the influence that adjacent electrode pairs have on one another to study the impact of densely packed electrode arrays. We present a series of X-ray microdiffraction studies to reveal the spatially resolved micrometer-scale strain distribution. The strain maps with micrometer-scale resolution highlight how the local strain profile in square regions up to 250 x 250 lm 2 in size is affected by the surface electrodes that are patterned on ferroelectric single-crystal [Pb(Mg 1/3 Nb 2/3 )O 3 ] x -[PbTiO 3 ] 1-x . The experimental measurements and simulation results show the influence of electrode pair distance, positioning of the electrode pair, including the angle of placement, and neighboring electrode pair arrangements on the strength and direction of the regional strain. Our findings are relevant to the development of microarchitected strain-mediated multiferroic devices. The electrode arrays could provide array-addressable localized strain control for applications including straintronic memory, probabilistic computing platforms, microwave devices, and magnetic-activated cell sorting platforms.

42 ENGINEERING↗

Radius of Contact During Friction Surfacing of Stainless Steel 304L: Effect of Spindle Speed and Rod Diameter

Abstract The “radius of contact” or the “real-rotational contact plane,” has been increasingly mentioned terminology in friction surfacing. However, the fundamental understanding of the flow dynamics behind this phenomenon is still very limited. The goal of this study was to understand the influence of spindle speed and consumable rod diameter on the flow dynamics and the radius of contact during friction surfacing of 304L stainless steel over a substrate of the same material. Friction surfacing was performed using consumable rods with diameters of 4.76 mm, 9.52 mm, and 12.7 mm while using spindle speeds from 1500 rpm to 20,000 rpm. The impact of spindle speed on deposition morphology, including the radius of contact, was studied. The radius of contact was calculated empirically and was found to be inversely proportional to the tangential velocity of the rod. The coupling between flow stresses and localized forces is hypothesized to be the key factor behind the variation of the radius of contact with processing conditions.

Engineering↗

(110)-Oriented GaAs Devices and Spalling as a Platform for Low-Cost III-V Photovoltaics

Here, we demonstrate the growth of GaAs solar cells by hydride vapor phase epitaxy (HVPE) on epi-ready and previously spalled (110) GaAs wafers as an advance towards a potentially low-cost (110)-based device platform. Controlled spalling offers a fracture-based path to substrate cost amortization, enabling device exfoliation and substrate reuse, but the faceted surface generated during the spalling of (100)-oriented GaAs presents hurdles to direct regrowth of subsequent devices. Spalling of (110) substrates instead eliminates faceting by aligning the substrate surface with the predominant crystal cleavage plane. III-V epitaxy of solar cells is significantly less developed on (110)-oriented substrates, however. Here, we develop (110)-based GaAs solar cells grown by HVPE on epi-ready substrates, demonstrating equal performance to devices grown on the more standard (100) orientation. We also characterize the surface of spalled, (110)-oriented substrates, revealing flat terraces separated by steps with sub-micron-scale height on average. Finally, we present an initial device grown on a previously spalled surface without additional surface re-preparation with nearly 16% efficiency under a simulated AM1.5G spectrum. Together, these results provide preliminary evidence of a potentially low-cost path to enable terrestrial III-V photovoltaics via the (110) substrate orientation.

14 SOLAR ENERGY↗

Visualization techniques for the gyrokinetic tokamak simulation code

Gyrokinetic simulations of plasma microturbulence in tokamaks are challenging to visualize because the compute grid follows the magnetic field lines that spiral around the torus. We have overcome this challenge by developing three new approaches that improve visualization of gyrokinetics. Our techniques work directly with the topology of magnetic flux surfaces where the simulation stores variables in concentric rings on poloidal planes (vertical cross sections of the torus). Our visualization preview step triangulates each consecutive pair of rings to display the data on a poloidal plane. The second visualization technique follows spiral field lines around the torus and constructs polygons to visualize a flux surface. Third, the poloidal triangles are connected between planes to form prisms that compose a 3-D model of the entire torus. The visualization workflow produces detailed geometry that matches the high resolution, irregular compute grid for every time step. The surface and solid models are displayed in scientific visualization programs to effectively explore and communicate the results, including fluctuation of electron density, ion temperature, and electrostatic potential. Highly detailed renderings verify plasma behavior along magnetic field lines over time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Loss of energetic particles due to resistive wall mode instability in ITER

Effects of an unstable n = 1 (n is the toroidal mode number) resistive wall mode (RWM) on the energetic particle (EP) confinement and loss are numerically investigated, for an ITER steady state scenario with 10 MA plasma current and 5.3 T toroidal field. The eigenfunction of the RWM is computed, with the associated three-dimensional magnetic field perturbation superposed with the 2D equilibrium field for tracing the EP drift orbits. Considered are mono-energetic EPs at 0.5 MeV and 1 MeV for deuterium ions, and 3.5 MeV for fusion-born alphas, with a range of distribution in the particle pitch angle. Modeling finds that less than 20% of EPs can be lost to the limiting surface in ITER assuming a source distribution uniform in minor radius, due to an unstable RWM that produces 100 Gauss poloidal field perturbation at the outboard mid-plane just inside the (effective) resistive wall surface. On top of the initial prompt drift orbit loss for counter-current EPs, the RWM induced particle loss occurs on a one second time scale, which is comparable to the RWM growth time in ITER. The 'wetted' area, due to the lost EPs striking the limiting surface, is generally found to be large due to the RWM. This is a favorable prediction for ITER. Here, the loss distribution in the poloidal angle is more uniform for co-current EPs. Counter-current EPs experience outward orbit drift when launched from the low-field side, and tend to more often hit the bottom region of the limiting surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Strain and crystallographic identification of the helically concaved gap surfaces of chiral nanoparticles

Identifying the three-dimensional (3D) crystal plane and strain-field distributions of nanocrystals is essential for optical, catalytic, and electronic applications. However, it remains a challenge to image concave surfaces of nanoparticles. Here, we develop a methodology for visualizing the 3D information of chiral gold nanoparticles ≈ 200 nm in size with concave gap structures by Bragg coherent X-ray diffraction imaging. The distribution of the high-Miller-index planes constituting the concave chiral gap is precisely determined. The highly strained region adjacent to the chiral gaps is resolved, which was correlated to the 432-symmetric morphology of the nanoparticles and its corresponding plasmonic properties are numerically predicted from the atomically defined structures. This approach can serve as a comprehensive characterization platform for visualizing the 3D crystallographic and strain distributions of nanoparticles with a few hundred nanometers, especially for applications where structural complexity and local heterogeneity are major determinants, as exemplified in plasmonics.

36 MATERIALS SCIENCE↗

Characteristics and mechanisms of hydrogen-induced quasi-cleavage fracture of lath martensitic steel

Here this study presents an in-depth characterization of the microstructures, crystallographic orientations, and dislocation characteristics beneath hydrogen-induced quasi-cleavage fracture features of an as-quenched, lath martensitic (α') 22MnB5 steel. The fracture surfaces of gaseous hydrogen-embrittled martensitic specimens were analyzed by a combination of multiple analytical tools: scanning electron microscopy (SEM), electron backscatter diffraction (EBSD), transmission electron microscopy (TEM), and transmission Kikuchi diffraction (TKD). The dominant fracture mode in the hydrogen-affected zones was quasi-cleavage fracture, which involved significant plasticity, evidenced by plastic zones near tear ridges and a high density of dislocations beneath the quasi-cleavage facets. The martensite constituent sizes, variant orientations, and boundaries influenced the quasi-cleavage surface morphologies. Fractography revealed the occurrence of {100} α' -type cleavage across martensitic laths, developing relatively “flat” quasi-cleavage surfaces, in addition to {110} α' -type cracking likely along lath and block boundaries, and fracture along non-cleavage planes. The likelihood of the formation of the relatively “flat” quasi-cleavage surfaces increased with increasing martensitic constituent sizes. Substantial dislocation bands formed on intersecting {112} α' slip planes within a martensite block below the hydrogen-induced cleavage fractures on {100} α' planes. River markings on the quasi-cleavage surfaces were found to originate from the complex, hierarchical lath martensitic microstructure. Steps and ridges on the quasi-cleavage facets generally linked with the various martensitic boundaries, suggesting that they were produced as a result of crack deviations at those boundaries. The fracture paths and martensite quasi-cleavage mechanisms are discussed in the context of the role of hydrogen and Cottrell cleavage model.

36 MATERIALS SCIENCE↗

Observation of nonlinear planar Hall effect in magnetic-insulator–topological-insulator heterostructures

Interfacing topological insulators (TIs) with magnetic insulators (MIs) have been widely used to study the interaction between topological surface states and magnetism. Previous transport studies typically interpret the suppression of weak antilocalization or appearance of the anomalous Hall effect as signatures of the magnetic proximity effect (MPE) imposed to TIs. Here, in this work, we report the observation of the nonlinear planar Hall effect (NPHE) in Bi 2 ⁢Se 3 films grown on MI thulium and yttrium-iron-garnet (TmIG and YIG) substrates, which is an order of magnitude larger than that in Bi 2 ⁢Se 3 grown on nonmagnetic gadolinium-gallium-garnet (GGG) substrate. The nonlinear Hall resistance in TmIG/Bi 2 ⁢Se 3 depends linearly on the external magnetic field, while that in YIG/Bi 2 ⁢Se 3 exhibits an extra hysteresis loop around zero field. The magnitude of the NPHE is found to scale inversely with carrier density. We speculate that the observed NPHE is related to the MPE-induced exchange gap opening and out-of-plane spin textures in the TI surface states, which may be used as an alternative transport signature of the MPE in MI/TI heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials

Thin-film ferroelectrics have been pursued for capacitive and nonvolatile memory devices. They rely on polarizations that are oriented in an out-of-plane direction to facilitate integration and addressability with complementary metal-oxide semiconductor architectures. The internal depolarization field, however, formed by surface charges can suppress the out-of-plane polarization in ultrathin ferroelectric films that could otherwise exhibit lower coercive fields and operate with lower power. Here, we unveil stabilization of a polar longitudinal optical (LO) mode in the n = 2 Ruddlesden–Popper family that produces out-of-plane ferroelectricity, persists under open-circuit boundary conditions, and is distinct from hyperferroelectricity. Our first-principles calculations show the stabilization of the LO mode is ubiquitous in chalcogenides and halides and relies on anharmonic trilinear mode coupling. We further show that the out-of-plane ferroelectricity can be predicted with a crystallographic tolerance factor, and we use these insights to design a room-temperature multiferroic with strong magnetoelectric coupling suitable for magneto-electric spin-orbit transistors.

36 MATERIALS SCIENCE↗

Ferroelectric Al1 − xBxN thin films integrated on Si

Ferroelectric Al0.93B0.07N thin films are prepared (100) Si substrates. The necessary c-axis out-of-plane orientation to observe macroscopic ferroelectric switching was achieved by implementing an initial Ar/N2 plasma treatment, followed by a thin layer of AlN to initiate the desired texture and a 150 nm W layer. The plasma treatment facilitates crystallinity enhancement of the AlN template layer, allowing for subsequent growth of highly oriented W and Al0.93B0.07N layers. The W layer exhibits random in-plane orientation and exclusive (110) out-of-plane orientation with a rocking curve width of 1.4°. When grown on these W surfaces, 175 nm thick Al0.93B0.07N films exhibit random in-plane orientation and exclusive (001) texture with rocking curve full-width-half-max values of 1.6° and RMS roughness values less than 1 nm. Polarization hysteresis measurements show robust hysteresis with coercive field values of 5.4 MV/cm and remanent polarization values of 136 μC/cm2. XPS depth profile analysis suggests that the plasma treatment converts the existing native oxide to a nitrogen rich oxynitride with approximate composition Si3O0.5N3.67. Cross-sectional TEM reveals that the oxynitride interlayer is amorphous and ∼3.4 nm thick, more than double the native oxide thickness measured by multiwavelength ellipsometry, implying that (oxy)nitride growth continues after conversion of the native oxide. This new family of ferroelectric wurtzites is interesting from an integration perspective given their chemical compatibility with mainstream semiconductors. Developing synthesis routes that promote needed texture while preserving compatible processing windows is an important step toward practical integration.

Physics↗

Nanoscale Mapping and Defect-Assisted Manipulation of Surface Plasmon Resonances in 2D Bi 2 Te 3 /Sb 2 Te 3 In-Plane Heterostructures

Here, the Bi 2 Te 3 /Sb 2 Te 3 in-plane heterostructure is reported as a low-dimensional tunable chalcogenide well suited as plasmonic building block for the visible-UV spectral range. Electron-driven plasmon excitations of low-dimensional Bi 2 Te 3 /Sb 2 Te 3 are investigated by monochromated electron energy loss spectroscopy spectrum imaging. To resolve the nanoscale spatial distribution of various local plasmonic resonances, singular value decomposition is used to disentangle the spectral data and identify the individual spectral contributions of various corner, edge, and face modes. Furthermore, defect-plasmon interactions are investigated both for nanoscale intrinsic and thermally induced extrinsic polygonal defects (in situ sublimation). Signature of defect-induced red shift ranging from a several hundreds of millielectronvolts to a few electronvolts, broadening of various plasmon response, together with selective enhancement and significant variations in their intensity are detected. This study highlights the presence of a heterointerface and identifies defects as physical tuning pathways to modulate the plasmonic response over a broad spectral range. Finally, the experimental observations are compared qualitatively and validated with numerical simulations using the electron-driven discrete dipole approximation. Low-dimensional Bi 2 Te 3 /Sb 2 Te 3 as a less explored plasmonic system holds great promises as emerging platform for integrated plasmonics. Furthermore, introducing controlled structural defects can open the door for nanoengineering of plasmonic properties in such systems.

36 MATERIALS SCIENCE↗

Reaching the Excitonic Limit in 2D Janus Monolayers by In Situ Deterministic Growth

Abstract Named after the two‐faced Roman god of transitions, transition metal dichalcogenide (TMD) Janus monolayers have two different chalcogen surfaces, inherently breaking the out‐of‐plane mirror symmetry. The broken mirror symmetry and the resulting potential gradient lead to the emergence of quantum properties such as the Rashba effect and the formation of dipolar excitons. Experimental access to these quantum properties, however, hinges on the ability to produce high‐quality 2D Janus monolayers. Here, these results introduce a holistic 2D Janus synthesis technique that allows real‐time monitoring of the growth process. This prototype chamber integrates in situ spectroscopy, offering fundamental insights into the structural evolution and growth kinetics, that allow the evaluation and optimization of the quality of Janus monolayers. The versatility of this method is demonstrated by synthesizing and monitoring the conversion of SWSe, SNbSe, and SMoSe Janus monolayers. Deterministic conversion and real‐time data collection further aid in conversion of exfoliated TMDs to Janus monolayers and unparalleled exciton linewidth values are reached, compared to the current best standard. The results offer an insight into the process kinetics and aid in the development of new Janus monolayers with high optical quality, which is much needed to access their exotic properties.

2D materials↗