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At least 829 records · Page 46

Degradation Diagnostics from the Subsurface of Lithium-Ion Battery Electrodes

Despite the long-established rocking-chair theory of lithium-ion batteries (LIBs), developing novel characterization methodology with higher spatiotemporal resolution facilitates a better understanding of the solid electrolyte interphase studies to shape the reaction mechanisms. In this work, we develop a Xenon ion plasma focused ion beam (Xe + PFIB)-based characterization technique to probe the cross-sectional interface of both ternary cathode and graphite anode electrodes, with the focus on revealing the chemical composition and distribution underneath the electrode surface by in-depth analysis of secondary ions. Particularly, the lithium fluoride is detected in the pristine cathode prior to contact with the electrolyte, reflecting that the electrode degradation is in the form of the loss of lithium inventory during electrode preparation. This degradation is related to the hydrolysis of the cathode material and the decomposition of the PVDF binder. Here, through the quantitative analysis of the transition-metal degradation products, manganese is found to be the dominant element in the newly formed inactive fluoride deposition on the cathode, while no transition metal signal can be found inside the anode electrode. These insights at high resolution implemented via a PFIB-based characterization technique not only enrich the understanding of the degradation mechanism in the LIBs but also identify and enable a high-sensitivity methodology to obtain the chemical survey at the subsurface, which will help remove the capacity-fade observed in most LIBs.

25 ENERGY STORAGE↗

A Large Eddy Simulation Study of Flow Turbulence, Alumina Transport, and Bath Temperature Evolution in Conventional Aluminum-Smelting Cell Using OpenFOAM

In this study, a Large Eddy Simulation (LES) of the aluminum-smelting process is performed using OpenFOAM. To understand the coupled behavior of heat transfer, mass transfer, and flow of the smelting process, a multi-physics computational fluid dynamics (CFD) model based on the Eulerian–Eulerian multi-fluid approach is adopted. The model accounts for CO 2 bubble and magnetohydrodynamics (MHD)-driven flow, along with alumina dissolution, transport, and bath temperature evolution. The simulation predictions show small-scale turbulent vortical structures in the anode–cathode space caused by combined effect of MHD and CO 2 bubble-bath interactions and relatively large-scale asymmetric vortices in the inter-anode space caused by the CO 2 bubble-bath interactions. The vortex formation at the edges of the anodes evidently aids in transporting alumina from the central channel to the bottom of the anodes and prevents accumulation of gas bubbles in the periphery of the anode bottom. Symmetric bath cold spots are observed in the vicinity of the feeder. Cold spots are also observed in the anode–cathode distance space below the anode bottom due to the transport of undissolved solid to this region by the flow. The findings from the work are useful in developing and designing alumina-feeding strategy leading to reduced anode effects and smooth operation of the cell. The work also highlights the important flow structures in conventional aluminum-smelting cell.

36 MATERIALS SCIENCE↗

Tool-workpiece stick-slip conditions and their effects on torque and heat generation rate in the friction stir welding

Friction stir welding (FSW) has found increased applications in automotive and aerospace industries due to its advantages of solid-state bonding, no fusion and melting, and versatility in various working conditions and material combinations. However, the relationship among processing parameters, material properties, and bonding extent and fidelity remains largely empirical, primarily because of the lack of the mechanistic understanding of the tool-workpiece frictional behavior that affects our subsequent understanding of microstructural evolution and interface bonding formation. While the tool-workpiece stick-slip condition is believed to dictate the resulting torque and heat generation rate during the welding process, it remains rare and elusive to conduct a quantitative experimental measurement of such interfacial field. On the other hand, numerical simulations based on Computational Fluid Dynamics (CFD) rely on ad hoc assumptions of interfacial pressure and shear-stress conditions, but predictions can only be validated via the medium- and far-range temperature field which is known to be insensitive to the interfacial frictional behavior. This work first presents a comparison among two CFD-based simulation methodologies and the Coupled Eulerian Lagrangian (CEL) model in finite element method, the last of which uses the Coulomb friction so that the stick-slip is naturally developed. Based on the Hill-Bower similarity relationship in the contact analysis, an analytical model is developed here to prove why a constant stick-slip fraction will be developed in the steady state, to correlate the stick-slip fraction to processing parameters such as the tool spin rate, and further to derive dimensionless functions for torque and heat-generation-rate predictions. Pros and cons of various numerical approaches in predicting stick-slip are discussed, and our analytical model has been found to agree well with our numerical simulation and literature experimental results. These analyses provide the critical strain-rate and temperature fields that are needed for the bonding analysis in our future work.

36 MATERIALS SCIENCE↗

Understanding of three different polyvinylpyrrolidone (PVP) based battery binders blends on graphene surfaces from first principles via DFT simulations

Binders play a crucial role in binding electrodes, current collectors, and conductive agents during battery manufacturing. The selection of the binders and their blends considerably affect various properties such as mechanical durability, adhesion performance, ionic/electronic conductivities, and solid electrolyte interface stability for lithium-ion batteries. In this work, polyvinylidene di-fluoride (PVDF), polyacrylic acid (PAA), polyvinylpyrrolidone (PVP), and lithiated polyacrylic acid (Li-PAA) were selected as the model binders, and their blends were studied on graphene surfaces. Further, among them, PVDF is hardly soluble in water unlike the other binders, so in practice, the blend of PVP:PVDF is not thought to be a proper combination. However, the PVP:PVDF binder has also been included because the purpose of this work is to calculate several electronic properties such as binding energies, intermolecular interaction energies, bond critical points, electron density, and the Laplacian of electron density at critical bonding regions of all these blends at the molecular level via density functional theory (DFT) simulations in order to evaluate and compare how is the interaction strength and bonding type of three different lithium-ion batteries (LIBs) binder blends on graphene surfaces. Most stable binder pairs and their binding mechanisms on graphene surfaces were studied. The delocalization of lithium in Li-PAA was studied with the presence of water.

25 ENERGY STORAGE↗

Orientation-Dependent Distortion of Lamellae in a Block Copolymer Electrolyte under DC Polarization

Lithium-salt-doped block copolymers have the potential to serve as solid electrolytes in rechargeable batteries with lithium metal anodes. In this work, we use small-angle X-ray scattering (SAXS) to study the structure of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) doped with bis-(trifluoromethylsulfonyl)amine lithium salt (LiTFSI) during direct current (dc) polarization experiments in lithiu-lithium symmetric cells. The block copolymer studied is nearly symmetric in composition, has a total molecular weight of 39 kg mol -1 , and exhibits a lamellar morphology at all studied salt concentrations. When ionic current is passed through the electrolyte, a salt concentration gradient forms that induces a spatial gradient in the domain spacing, d. The dependence of d on distance from the positive electrode, x, was determined experimentally by scanning the incident X-ray beam from one lithium electrode to the other. By studying the two-dimensional (2D) SAXS patterns as a function of azimuthal scattering angle, we find that lamellae with PS/PEO interfaces oriented perpendicular to the flow of ionic current (LAM ⟂ ) swell and contract to a greater degree than those with interfaces oriented parallel to the current direction (LAM || ). While domains with the LAM ⟂ do not provide direct conducting pathways between the electrodes, our analysis suggests that they play an important role in establishing the salt concentration gradient necessary for sustaining a large ionic current through greater expansion and contraction.

25 ENERGY STORAGE↗

Improving Interface Stability of Si Anodes by Mg Coating in Li-Ion Batteries

Silicon (Si) is a promising anode material for high-energy-density lithium-ion batteries (LIBs), but its short calendar life and poor cycling performance prevent its large-scale adoption. Introducing magnesium (Mg) salt into the electrolyte has been recently shown to form a ternary Li–Mg–Si Zintl phase upon lithiation of Si and improve the cycling performance. However, the ternary Zintl phase formation mechanism and its impact on the solid electrolyte interphase (SEI) are not yet well understood. In this work, we demonstrate the formation of a ternary Li–Mg–Si Zintl phase by Mg coating of the Si anode, where Mg diffuses into the Si film upon deposition and intermixes further during the lithiation process. The presence of the Zintl phase improves the interface stability, alters the nature of the SEI, and enhances the cycling performance of the Si anode. This study provides insights into the formation mechanism of the ternary Zintl phase and guidelines for the future design of Si anodes.

25 ENERGY STORAGE↗

Electronic Structure, Chemical Bonding and Electrocatalytic Activity of Novel Ba(Fe0.7Ta0.3)O3-d Compounds

Ba(Fe0.7Ta0.3)O3-d (BFTO) compounds were synthesized using conventional, high-temperature solid-state ceramic reaction method by varying the sintering temperature (Ts=1200-1350 °C). The crystal structure, electronic structure and electrocatalytic activity of BFTO compounds were evaluated. Processing temperature induced phase transformations and structural quality influences the electronic structure and electrocatalytic activity of BFTO compounds. At Ts=1200 oC, Ba(Fe0.7Ta0.3)O3-d stabilizes in mixed phase of orthorhombic + rhombohedral phase (Amm2 + R3m). With increasing Ts (=1250 oC), Ba(Fe0.7Ta0.3)O3-d ceramics stabilize in tetragonal + rhombohedral [P4mm + R3m] mixed phase with a variation in the quantity of respective phases. High-resolution X-ray photoelectron spectroscopy of constituent elements, namely, Ba 3d, Fe2p, Ta 4f and O 1s reveal the electronic structure changes due to changes in chemical environment resulted from structural transformation. The electrocatalytic activity of BFTO was evaluated towards hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR). Though all the samples demonstrated appreciable electrocatalytic properties, the best electrochemical catalytic activity was shown by BFTO samples sintered at 1350 °C. BFTO-1350 oC showed an onset potential of -0.690 V vs. RHE for HER and an onset potential of 0.73 V vs. RHE for ORR indicating its significant electrocatalytic performance. A general increase in activity with sintering temperature is potentially due to the improved structural quality of the BFTO ceramics. In addition to offering the fundamental insights into solid state materials based on doped BaTiO3 for electrocatalysis, the present work may contribute to the design and development of materials for high-temperature electrocatalytic converters.

Ba(Fe0.7Ta0.3)O3-d, Phase Transformation↗

Wedge-Shaped Hopper Design for Milled Woody Biomass Flow

The bioenergy industry has been challenged by unstable flow and transport of milled biomass in material handling operations. Handling issues such as hopper clogging and auger jamming are attributed to knowledge gaps between existing handling units designed for bulk solids and their suitability for milled biomass with high compressibility. This work investigates various flow behaviors of granular woody biomass in wedge-shaped hoppers. Herein, hopper flow physical experiments and numerical simulations are conducted to study the influence of the critical material attributes and critical processing parameters on the flow pattern, arching, and throughput. The results show that (1) the preferred flow pattern, mass flow, can be achieved by controlling the material’s internal friction angle, hopper inclination, and hopper wall friction; (2) hopper arching, governed by the competing gravity-driven force against flow resistance from material internal friction and material–wall friction, can be controlled by the hopper wall friction angle and the inclination angle; and (3) flow throughput can be accurately estimated from our empirical equation with inputs of hopper outlet geometry and particle-scale to bulk-scale material attributes. This study elucidates woody biomass flow physics and provides guidance for industrial equipment design.

09 BIOMASS FUELS↗

An ultrafast symmetry switch in a Weyl semimetal

Topological quantum materials exhibit fascinating properties with important applications for dissipationless electronics and fault-tolerant quantum computers. Manipulating the topological invariants in these materials would allow the development of topological switching applications analogous to switching of transistors. Lattice strain provides the most natural means of tuning these topological invariants because it directly modifies the electron–ion interactions and potentially alters the underlying crystalline symmetry on which the topological properties depend. However, conventional means of applying strain through heteroepitaxial lattice mismatch and dislocations are not extendable to controllable time-varying protocols, which are required in transistors. Integration into a functional device requires the ability to go beyond the robust, topologically protected properties of materials and to manipulate the topology at high speeds. Here in this paper we use crystallographic measurements by relativistic electron diffraction to demonstrate that terahertz light pulses can be used to induce terahertz-frequency interlayer shear strain with large strain amplitude in the Weyl semimetal WTe 2 , leading to a topologically distinct metastable phase. Separate nonlinear optical measurements indicate that this transition is associated with a symmetry change to a centrosymmetric, topologically trivial phase. We further show that such shear strain provides an ultrafast, energy-efficient way of inducing robust, well separated Weyl points or of annihilating all Weyl points of opposite chirality. This work demonstrates possibilities for ultrafast manipulation of the topological properties of solids and for the development of a topological switch operating at terahertz frequencies.

36 MATERIALS SCIENCE↗

Elucidating molecular level interfacial interactions between a de novo protein and nucleated calcite with solid-state NMR

Biomineralization is the process by which organisms use biomolecules to produce hierarchically structured organic–inorganic composites. Using biology as inspiration, a protein construct (FD31) was previously designed to accelerate formation of nano-calcite with an unconventional {110} face. Here, to understand the molecular interactions essential for protein aided calcite nucleation, solid-state nuclear magnetic resonance (ssNMR) spectroscopy was used in this work to characterize the FD31–calcite interface at the atomic level. Glutamic acid side chains designed to interact directly with calcium ions on the surface were found to have dynamics on the sub-millisecond timescale, indicating possible interactions between the protein and surface waters that were not included in the original model. Dipolar ssNMR recoupling techniques also showed that the protein backbone is ∼2 Å closer to the surface than in the original docking model. Refined molecular simulations were done in the presence of explicit waters, which resulted in the protein backbone closer to the surface than in the original docking structure, providing better agreement with experiment and highlighting the important role played by water in FD31–calcite interactions. While this work provides the first experimental confirmation that FD31 interactions with calcite are localized to the surface of the protein designed to serve as a template, these studies do indicate a more dynamic binding and closer binding mode between FD31 and the nucleated surface than originally proposed. In all, this enhanced molecular insight into the FD31–calcite interface has advanced our fundamental understanding of the atomic interactions at the organic–inorganic interface and will aid in the design of biological templates for the nucleation of inorganic crystals.

Close, Emily G. S. [Pacific Northwest National Lab↗

Heterodyne Detection of Radio-Frequency Electric Fields Using Point Defects in Silicon Carbide.

Sensing electric fields with high sensitivity, high spatial resolution, and at radio frequencies can be challenging to realize. Recently, point defects in silicon carbide have shown their ability to measure local electric fields by optical conversion of their charge state. Here, we report the combination of heterodyne detection with charge-based electric field sensing, solving many of the previous limitations of this technique. Owing to the nonlinear response of the charge conversion to electric fields, the application of a separate pump electric field results in a detection sensitivity as low as 1.1(V/cm)/ Hz , with a near-diffraction limited spatial resolution and tunable control of the sensor dynamic range. In addition, we show both incoherent and coherent heterodyne detection, allowing measurements of either unknown random fields or synchronized fields with higher sensitivities. Finally, we demonstrate in-plane vector measurements of the electric field by combining orthogonal pump electric fields. Overall, this work establishes charge-based measurements as highly relevant for solid-state defect sensing.

Wolfowicz, Gary↗

Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond

We introduce an extension to the PySCF package, which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum chemistry methodology development. These include orbital optimization, properties, excited-state energies, and derivative couplings, at the mean-field level and beyond, in both molecules and solids. We also discuss some current limitations and directions for future work.

Chemistry↗

Localized triplons and site stuffing in the quantum dimer magnet BiYbGeO5

Thermodynamic and muon spin relaxation measurements have recently highlighted BiYbGeO5 as a new example of a rare-earth-based quantum dimer magnet with isolated Yb3+ spin-1/2 dimers. However, direct spectroscopic evidence of the triplet excitations and measurements of the structural disorder are lacking. In this work, polycrystalline BiYbGeO5 was synthesized using conventional high-temperature solid-state methods and investigated via high-resolution neutron powder diffraction and inelastic neutron scattering. Diffraction measurements down to 58 mK reveal no signatures of magnetic order and indicate that nearly 20% of Yb3+ sites are replaced by nonmagnetic Bi3+, introducing significant structural disorder. Inelastic neutron scattering shows dispersionless triplon excitations, consistent with localized, noninteracting spin dimers. Fits to the triplet excitation spectrum with an XXZ-type anisotropic exchange give 𝐽XX=0.100⁢(1)⁢meV and 𝐽Z=0.202⁢(1)⁢meV. These findings establish BiYbGeO5 as a structurally disordered but magnetically well-isolated quantum dimer system, providing a model platform for studying the resilience of entangled spin states to site dilution.

Kapoor, Rachit [Brock University, Canada]↗

Magneto-opto-phononic inverse Faraday effect

Nonlinear frequency conversion processes, such as optical rectification, difference-frequency generation, and sum-frequency generation, are fundamental for producing electromagnetic radiation at diverse frequencies. In this work, we demonstrate that coherently excited infrared-active phonons can act as transducers for generating nonlinear magnetizations through phonon-magnon interactions, analogous to nonlinear optical frequency conversion. We derive analytical solutions for the time-dependent magnetizations arising from the second-order response to the electric field component of an ultrashort laser pulse. These solutions enable us to define second-order nonlinear magneto-electric susceptibilities, which describe rectification, impulsive excitation, and sum-frequency excitation of coherent magnons. Our theoretical framework naturally incorporates the conventional magneto-optic and phonon inverse Faraday effects and predicts a hybrid magneto-opto-phononic inverse Faraday effect involving photon-phonon-magnon scattering. This work highlights nonlinear phononics as a pathway for controlling magnetization in solids.

Landau-Lifschitz-Gilbert equation↗

Applications of analytical electron microscopy to guide the design of boron carbide

Compositional analysis of boron carbide on nanometer length scales to examine or interpret atomic mechanisms, for example, solid-state amorphization or grain-boundary segregation, is challenging. This work reviews advancements in high-resolution microanalysis to characterize multiple generations of boron carbide. First, ζ-factor microanalysis will be introduced as a powerful (scanning) transmission electron microscopy ((S)TEM) analytical framework to accurately characterize boron carbide. Three case studies involving the application of ζ-factor microanalysis will then be presented: (1) accurate stoichiometry determination of B-doped boron carbide using ζ-factor microanalysis and electron energy loss spectroscopy, (2) normalized quantification of silicon grain-boundary segregation in Si-doped boron carbide, and (3) calibration of a scanning electron microscope X-ray energy-dispersive spectroscopy (XEDS) system to measure compositional homogeneity differences of B/Si-doped arc-melted boron carbides in the as-melted and annealed conditions. Overall, the improvement and application of advanced analytical tools have helped better understand processing–microstructure–property relationships and successfully manufacture high-performance ceramics.

36 MATERIALS SCIENCE↗

Modeling the hydrodynamic impact on the tool influence function during hemispherical subaperture optical polishing

To fabricate high-precision and accurate optics relative to the optical design surface, a high level of deterministic control of material removal (i.e., the tool influence function, TIF) during subaperture tool polishing is required. In this study, a detailed analysis of the pressure distribution, which is a key component of the TIF, has been performed using finite element analysis to couple together solid mechanics and fluid dynamics. Modeling experimental parameters of recently published work reveals that, when considering tool deformation, which in turn influences the fluid film thickness between the tool and workpiece, the effective pressure profile has a flat-top distribution. This flat-top pressure profile differs from the parabolic pressure distributions predicted by Hertzian mechanics. Furthermore, the shear contribution is shown here to be a key contributor to material removal, inducing the removal at the periphery of the contact edge and even outside the generally accepted contact area. Finally, the simulated fluid velocities provide evidence of mixed-mode contact polishing, supporting recent experimental findings that also suggest that onset of hydroplaning contributions lead to material removal drop-off.

36 MATERIALS SCIENCE↗

Exploiting Commonly-Reported Age-Hardening Data and Discovering Systematics Across Metallic Alloys and Alloy Systems to Identify Corrosion’s Most Influential Factors

This work explored ways to data mine legacy literature and predict solid-solid precipitation in support of simpler assessment of corrosion propensity in metallic alloys. Of interest was locating the peak age watershed (maximum hardness or strength), beyond which lies the regime termed “overaging.” A diligent search of literature and reference books, discussions with SMEs, and application of various algorithms showed that none of the premises going in held up to scrutiny.

36 MATERIALS SCIENCE↗

The GABLE Report: Garbled Autonomous Bots Leveraging Ethereum

Simple but mission-critical internet-based applications that require extremely high reliability and availability could potentially benefit from running on robust public programmable blockchain platforms such as Ethereum. Unfortunately, program code running on such blockchains is ordinarily publicly viewable, rendering these platforms unsuitable for applications requiring strict privacy of application code, data, and results. However, might it be possible to encode an application's business logic and data for these platforms in such a way that it becomes impossible for unauthorized parties to infer any meaningful information whatsoever about the semantics of the data, and the operations being performed on that data? In this report, we describe GABLE (Garbled Autonomous Bots Leveraging Ethereum), a system concept developed at Sandia that achieves this security goal in a limited, but still useful range of circumstances. GABLE, uses simple but effective algorithms to permit secure private execution of garbled state machines (and more efficient garbled circuits) on public computing resources. We give an example working implementation for garbled state machines, written using the Python and Solidity programming languages, and outline how our methods can be extended to support a more powerful garbled universal circuit model of computation. The capability embodied by the GABLE, system has significant potential applications, a few of which we discuss in this report.

97 MATHEMATICS AND COMPUTING↗