Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides
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Zhang, Zhen↗
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Direct evidence for the role of microbial community composition in the formation of soil organic matter composition and persistence
The largest terrestrial carbon sink on earth is soil carbon stocks. As the climate changes, the rate at which the Earth’s climate warms depends in part on the persistence of soil organic carbon. Microbial turnover forms the backbone of soil organic matter (SOM) formation and it has been recently proposed that SOM molecular complexity is a key driver of stability. Despite this, the links between microbial diversity, chemical complexity and biogeochemical nature of SOM remain missing. Here we tested the hypotheses that distinct microbial communities shape the composition of SOM, and microbial-derived SOM has distinct decomposition potential depending on its community of origin. We inoculated microbial communities of varying diversities into a model soil matrix amended with simple carbon (cellobiose) and measured the thermal stability of the resultant SOM. Using a Rock-Eval ® ramped thermal analysis, we found that microbial community composition drives the chemical fingerprint of soil carbon. While diversity was not a driver of SOM composition, bacteria-only communities lead to more thermally labile soil C pools than communities with bacteria and fungi. Our results provide direct evidence for a link between microbial community structure, SOM composition, and thermal stability. This evidence demonstrates the relevance of soil microorganisms in building persistent SOM stocks.
Domeignoz-Horta, Luiz A. (ORCID:0000000346186253)↗
Etching and polymerization reactions of alkoxythiophenes in HKUST-1: choosing between filled and core–shell MOF/polymer composite structures
Neat alkoxythiophenes react with MOF HKUST-1 to form a core–shell composite where the HKUST-1 surface is coated with conjugated polymer, while hexane solutions of thiophenes form a filled composite with polythiophene inside MOF pores.
James, William↗
An interface facet driven Rayleigh instability in high-aspect-ratio bimetallic nanolayered composites
One limitation hindering the structural and electrical applications of nanostructured metals is the loss of their nanostructure and strength under elevated temperatures. Nanostructured metals often have grain structures that contain a high density of triple junctions, where thermally induced instabilities commonly initiate. Prior work has resulted in fabrication of nanolayered two-phase composites that possess high-aspect ratio grains, a scarcity of triple junctions, and a thermally stable microstructure. In this work, transmission electron microscopy is used to investigate how these composites could eventually breakdown during heating. We reveal an unconventional thermal instability mechanism in this class of materials, which operates without the assistance of triple junctions. The mechanism can be rationalized by that thermally induced pinch off occurs as the result of bimetal interface faceting and can trigger a classic Rayleigh instability.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Combined fit of spectrum and composition data as measured by the Pierre Auger Observatory
In this paper, we present a combined fit of a simple astrophysical model of UHECR sources to both the energy spectrum and mass composition data measured by the Pierre Auger Observatory. The fit has been performed for energies above 5 • 10 18 eV, i.e. the region of the all-particle spectrum above the so-called 'ankle' feature. The astrophysical model we adopted consists of identical sources uniformly distributed in a comoving volume, where nuclei are accelerated through a rigidity-dependent mechanism. The fit results suggest sources characterized by relatively low maximum injection energies, hard spectra and heavy chemical composition. We also show that uncertainties about physical quantities relevant to UHECR propagation and shower development have a non-negligible impact on the fit results.
79 ASTRONOMY AND ASTROPHYSICS↗
Stability and electrical properties of MoSi 2 - and WS i 2 -oxide electroconductive composites
Not provided.
Materials Science↗
Atomic layer deposition of 2D and 3D standards for synchrotron-based quantitative composition and structure analysis methods
Atomic layer deposition (ALD) is a scalable deposition technique known for producing uniform, conformal films of a wide range of compounds on nearly any substrate material. These traits make it an ideal deposition method for producing films to replace the National Institute of Standards and Technology (NIST) standards and create Standard Reference Materials (SRMs) on a wide range of relevant two-dimensional and three-dimensional substrates. The use of SRM from NIST for quantitative analysis of chemical composition using synchrotron based x-ray fluorescence (SR-XRF) and scanning transmission x-ray microscopy (STXM) is common. Such standards, however, can suffer from inhomogeneity in chemical composition and thickness and often require further calculations, based on sample mounting and detector geometry, to obtain quantitative results. These inhomogeneities negatively impact the reproducibility of the measurements and the quantitative measure itself. Utilizing Rutherford backscattering, x-ray reflectivity, quartz crystal microbalance, STXM, and SR-XRF, the authors show that ALD is capable of producing high quality standards that are homogenous over scales ranging from nanometers to 100s of micrometers.
Becker, Nicholas G.↗
Large-Eddy Simulation of Shallow Cumulus over Land: A Composite Case Based on ARM Long-Term Observations at Its Southern Great Plains Site
Based on long-term observations by the Atmospheric Radiation Measurement program at its Southern Great Plains site, a new composite case of continental shallow cumulus (ShCu) convection is constructed for large-eddy simulations (LES) and single-column models. The case represents a typical daytime nonprecipitating ShCu whose formation and dissipation are driven by the local atmospheric conditions and land surface forcing and are not influenced by synoptic weather events. The case includes early morning initial profiles of temperature and moisture with a residual layer; diurnally varying sensible and latent heat fluxes, which represent a domain average over different land surface types; simplified large-scale horizontal advective tendencies and subsidence; and horizontal winds with prevailing direction and average speed. Observed composite cloud statistics are provided for model evaluation. The observed diurnal cycle is well reproduced by LES; however, the cloud amount, liquid water path, and shortwave radiative effect are generally underestimated. LES are compared between simulations with an all-or-nothing bulk microphysics and a spectral bin microphysics. The latter shows improved agreement with observations in the total cloud cover and the amount of clouds with depths greater than 300 m. When compared with radar retrievals of in-cloud air motion, LES produce comparable downdraft vertical velocities, but a larger updraft area, velocity, and updraft mass flux. Both observations and LES show a significantly larger in-cloud downdraft fraction and downdraft mass flux than marine ShCu.
58 GEOSCIENCES↗
Numerical and experimental evaluation of mechanical performance of the multifunctional energy storage composites
This work presents numerical simulation methods to model the mechanical behavior of the multifunctional energy storage composites (MESCs), which consist of a stack of multiple thin battery layers reinforced with through-the-hole polymer rivets and embedded inside carbon fiber composite laminates. MESC has been demonstrated through earlier experiments on its exceptional behavior as a structural element as well as a battery. However, the inherent complex infrastructure of the MESC design has created significant challenges in simulation and modeling. A novel homogenization technique was adopted to characterize the multi-layer properties of battery material using physics-based constitutive equations combined with nonlinear deformation theories to handle the interface between the battery layers. Second, mechanical damage and failure modes among battery materials, polymer reinforcements, and carbon fiber-polymer interfaces were characterized through appropriate models and experiments. The model of MESCs has been implemented in a commercial finite element code in ABAQUS. A comparison of structural response and failure modes from numerical simulations and experimental tests are presented. The results of the study showed that the predictions of elastic and damage responses of MESCs at various loading conditions agreed well with the experimental data. © 2021
Materials Science↗
Uncertainty quantification in elastic constants of SiC f /SiC m tubular composites using global sensitivity analysis
Silicon carbide fiber and silicon carbide matrix (SiC f /SiC m ) tubes produced through the chemical vapor infiltration process have become a candidate cladding material in nuclear applications. The performance of this composite is influenced by many variables such as braiding angle, porosity, material properties, etc., which vary over a range of values due to the inherent fluctuations in the manufacturing process. In this study, the variability in elastic constants of SiC f /SiC m composite has been quantified through multiscale finite element (FE) simulations, variable screening, and high-fidelity surrogate modeling. The key variables dominantly affecting the elastic constants of SiC f /SiC m tubes were identified using global sensitivity analysis. A surrogate to the high-fidelity FE-based model was used in Monte Carlo simulations to generate a hundred thousand samples from which the uncertainty in elastic constants was assessed. It turned out that the coefficient of variation was less than 10%.
Materials Science↗
A thermodynamics-based damage model for the non-linear mechanical behavior of SiC/SiC ceramic matrix composites in irradiation and thermal environments
A damage model is developed and validated with experimental data for the non-linear mechanical behavior of SiC/SiC composite materials in nuclear applications. Cyclic thermal and mechanical loading associated with neutron irradiation effects of these composites leads to wide-spread and progressive micro-cracking that leads to loss of thermal conductivity and further enhancement of thermo-mechanical damage. A physics-based model of wide-spread micro-cracking is developed within the thermodynamic framework of continuum damage mechanics. Evolution equations for damage parameters that describe the growth of continuum damage are developed, where the material variables are obtained from experiments. The model novelty is in coupling mechanical, thermal, and irradiation damage through a consistent thermodynamic framework, including loss of thermal conductivity due to the evolution of mechanically induced micro-cracks. A number of thermo-mechanical experiments were conducted to confirm model assumptions. The model is shown to be validated with out-of-pile experiments, and then implemented using commercial finite element code COMSOL to the fuel cladding problem with normal and high radiation dose cases.
Materials Science↗
Data for Immediate Impacts of Soybean Cover Crop on Bacterial Community Composition and Diversity in Soil Under Long-Term Saccharum Monoculture
Saccharum yield decline results from long-term monoculture practices. Changes in cropping management can improve soil health and productivity. Below-ground bacterial community diversity and composition across soybean (Glycine max (L.) Merr) cover crop, Saccharum monoculture (30+ year) and fallowed soil were determined. Near full length (~1,400 base pairs) of 16S rRNA gene sequences were extracted from the rhizospheres of sugarcane and soybean and fallowed soil were compared. Higher soil bacterial diversity was observed in the soybean cover crop than sugarcane monoculture across all measured indices (observed operationational taxonomic units, Chao1, Shannon, reciprocal Simpson and Jackknife). Acidocateria, Proteobacteria, Bacteroidetes and Planctomycetes were the most abundant bacterial phyla across the treatments. Indicator species analysis identified nine indicator phyla. Planctomycetes, Armatimonadetes and candidate phylum FBP were associated with soybean; Proteobacteria and Firmicutes were linked with sugarcane and Gemmatimonadetes, Nitrospirae, Rokubacteria and unclassified bacteria were associated with fallowed soil. Non-metric multidimensional scaling analysis showed distinct groupings of bacterial operational taxonomic units (97% identity) according to management system (soybean, sugarcane or fallow) indicating compositional differences among treatments. This is confirmed by the results of the multi-response permutation procedures (A = 0.541, p = 0.00045716). No correlation between soil parameters and bacterial community structure was observed according to Mantel test (r = 211865, p = 0.14). Use of soybean cover-crop fostered bacterial diversity and altered community structure. This indicates cover crops could have a restorative effect and potentially promote sustainability in long-term Saccharum production systems.
Field Data↗
The effect of size and composition on the strength and hardening of Cu–Ni/Nb nanoscale metallic composites
Nanoscale metallic material composites consisting of bilayer and trilayer systems of two and three different metallic alternating layers show significant gains in hardness over monolithic single phase films. One of the main applications of these composites can be as protective coatings to technical components to increase their lifespan acting as a mechanical barrier to the carriers of permanent deformation. In this work, we study the strength of bilayer structures made of alternating layers of niobium (Nb) and copper–nickel (Cu–Ni) alloys. The effect of the layer size and composition on strength and hardening as well as the effect of the metal–alloy interface on the dislocation motion is investigated. The simulations reveal a close relationship between the atomic composition of the alloy and the hardening of the film. The results are also compared with experimental findings on nanopillars made of similar structures, and strong similarities are revealed and discussed.
36 MATERIALS SCIENCE↗
Additively Reinforced Thermoformable PETG Composite Sheets for Improved Structural Efficiency
Thermoforming of short-fiber reinforced thermoplastic sheets offers a viable pathway for producing lightweight composite components; however, inherent anisotropy in fiber-reinforced sheets can limit structural performance under multidirectional loading. In this work, short carbon fiber, glass fiber, and hybrid fiber–reinforced PETG sheets were evaluated as candidate feedstock materials for thermoforming, with flexural and tensile testing performed both along the primary fiber direction and in the off-axis orientation to establish baseline stiffness, strength, and anisotropy. As expected, short carbon fiber PETG exhibited the highest stiffness and strength in the primary fiber direction, while all systems showed reduced performance in the off-axis direction. This off-axis performance reduction provides clear justification for the use of additive reinforcement when such thermoformed sheets are intended for structural applications. The intended manufacturing sequence involves thermoforming the reinforced sheet first, followed by the application of additively manufactured lattice reinforcement; therefore, the reinforcement strategy does not impose limitations on sheet formability during thermoforming. Post-forming lattice reinforcement significantly reduced load-normalized displacement by approximately 95–99% relative to non-reinforced sheets and improved weight-normalized stiffness by ~70%. These findings demonstrate that geometry-driven additive reinforcement can effectively compensate for off-axis property reductions in thermoformed PETG composites, enabling enhanced multidirectional structural performance without compromising manufacturability.
Talabi, Isaac [ORNL] (ORCID:0000000340215594)↗
Composition and Pressure Effects on Partitioning of Ferrous Iron in Iron-Rich Lower Mantle Heterogeneities
Both seismic observations of dense low shear velocity regions and models of magma ocean crystallization and mantle dynamics support enrichment of iron in Earth’s lowermost mantle. Physical properties of iron-rich lower mantle heterogeneities in the modern Earth depend on distribution of iron between coexisting lower mantle phases (Mg,Fe)O magnesiowüstite, (Mg,Fe)SiO3 bridgmanite, and (Mg,Fe)SiO3 post-perovskite. The partitioning of iron between these phases was investigated in synthetic ferrous-iron-rich olivine compositions (Mg0.55Fe0.45)2SiO4 and (Mg0.28Fe0.72)2SiO4 at lower mantle conditions ranging from 33–128 GPa and 1900–3000 K in the laser-heated diamond anvil cell. The resulting phase assemblages were characterized by a combination of in situ X-ray diffraction and ex situ transmission electron microscopy. The exchange coefficient between bridgmanite and magnesiowüstite decreases with pressure and bulk Fe# and increases with temperature. Thermodynamic modeling determines that incorporation and partitioning of iron in bridgmanite are explained well by excess volume associated with Mg-Fe exchange. Partitioning results are used to model compositions and densities of mantle phase assemblages as a function of pressure, FeO-content and SiO2-content. Unlike average mantle compositions, iron-rich compositions in the mantle exhibit negative dependence of density on SiO2-content at all mantle depths, an important finding for interpretation of deep lower mantle structures.
Dorfman, Susannah M. (ORCID:0000000239689592)↗
Joining and reinforcing a composite bumper beam and a composite crush can for a vehicle
A front bumper beam and crush can (FBCC) system is provided for a vehicle. A bumper beam has an interior surface with a plurality of ribs extending therefrom. The ribs and the interior surface are made of a chopped fiber composite and cooperate to engage a crush can. The chopped fiber composite reinforces the engaging surfaces of the crush can and the interior surface of the bumper beam. The crush can has a tubular body made of a continuous fiber composite. The crush can has outwardly-extending flanges at an end spaced away from the bumper beam. The flanges are at least partially provided with a layer of chopped fiber composite to reinforce a joint between the outwardly-extending flange and the vehicle frame.
33 ADVANCED PROPULSION SYSTEMS↗
Composition of a nickelate composite cathode for a fuel cell
In some embodiments, a solid oxide fuel cell comprising an anode, an electrolyte, cathode barrier layer, a nickelate composite cathode separated from the electrolyte by the cathode barrier layer, and a cathode current collector layer is provided. The nickelate composite cathode includes a nickelate compound and second oxide material, which may be an ion conductor. The composite may further comprise a third oxide material. The composite may have the general formula (Ln u M1 v M2 s ) n+1 (Ni 1-t N t ) n O 3n+1 -A 1-x B x O y --C. w D z Ce (1-w-z) O 2-δ , wherein A and B may be rare earth metals excluding ceria.
25 ENERGY STORAGE↗
Composition for recovery of lithium from brines, and process of using said composition
A solid particulate composition useful in extracting a lithium salt from aqueous solutions, the composition comprising lithium, metal atoms, oxygen atoms, and at least one anionic species (X) selected from halide, nitrate, sulfate, carbonate and bicarbonate, all in a framework structure, wherein said metal atoms are selected from at least one of oxophilic main group metal and oxophilic transition metal atoms, provided that, if the metal atoms comprise aluminum atoms, then at least 10 mol % of said aluminum atoms are substituted with at least one metal atom selected from said at least one oxophilic main group and oxophilic transition metal atoms, other than aluminum, and wherein said lithium is present in said composition in an amount less than a saturated amount in order to permit extraction of lithium salt. Methods for extracting and recovering a lithium salt from an aqueous solution by use of the above-described composition are also described.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗