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Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation
The propensity of trace amounts of sulfur adsorbed on coinage metal(111) surfaces to dramatically enhance surface dynamics has been demonstrated by STM observations of accelerated 2D island decay for Cu and Ag. It is generally accepted that this enhancement is due to the formation of adsorbed metal-sulfur complexes, which facilitate surface mass transport of the metal. These complexes were originally proposed to form on terraces following the extraction of metal atoms from step edges and subsequent combination with sulfur on the terraces. However, even when thermodynamically feasible, this mechanism may not be kinetically viable for some complexes due to limited coupling of the complex concentration to the surface diffusion flux of metal atoms. Focusing on the case of Cu, we assess various scenarios where complexes are formed either on terraces or instead directly at step edges, the latter being a new paradigm. In this work, a new pathway is proposed for the formation on terraces. A rich variety of structures incorporating S at step edges exist, which could provide a viable source for complexes, at least from a thermodynamic perspective. However, it is necessary to also assess the activation barrier for complex formation and detachment from step edges. This is facilitated by the nudged-elastic-band analysis of the minimum energy path for this process utilizing machine-learning derived potentials based on density functional theory energetics for the metal-sulfur system.
Ultrasonic Resonance Techniques for Materials Research
Mechanical resonances are directly related to the physical behavior of a system at the bulk and microscopic levels. In materials science, resonant ultrasound spectroscopy (RUS) has long been a preferred nondestructive method to study mechanical resonances of solids and precisely measure quantitative material properties, namely elasticity. In recent years, advances in computational power and hardware have enabled RUS to be relevant for an increasing range of applications, such as advanced manufacturing. An extension of this technique, nonlinear RUS (NRUS), has been demonstrated to provide unmatched sensitivity to early-stage damage. NRUS was originally developed to probe geologic materials but has become a vital tool in nondestructive evaluation and materials research, offering a powerful means of quantifying and characterizing microstructural nonlinearity in a broad range of materials. This review summarizes recent developments and growth opportunities in RUS and NRUS techniques, modeling, and applications across a wide range of material systems including metals, composites, geomaterials, and explosives.
Tardigrade (NA-22 Quarterly Report)
Tardigrade is an effort to create tunable thermal expansion materials for use in a ruggedized lens housing. This requires new computational algorithms to model and predict thermal performance of meta-materials composed of multiple structured base materials and void-space, along with matching and developing 3D print technology to demonstrate the housing. The project is 24 months into the 36-month plan. We are continuing effort on 3 main technical thrusts: material design algorithm development (transitioning into full 3D design), multi-material additive manufacturing process exploration, and sensor/optics design and engineering. In the last quarter, we have focused on developing the code for 3D Topology Optimization, building data sets for 2D autoencoder training, and finishing lens housing engineering for the microbolometer based test sensor. We are exploring 2 potential multi-material AM technologies, a polymer-based technique in development at LLNL and a metal SLS system produced by Aconity, called the AeroSint deposition head.
Tardigrade (Quarterly Report Q1 FY2022)
Tardigrade is an effort to create tunable thermal expansion materials for use in a ruggedized lens housing. This requires new computational algorithms to model and predict thermal performance of meta-materials composed of multiple structured base materials and void-space, along with matching and developing 3D print technology to demonstrate the housing. The project is 27 months into the 36-month plan. We are continuing effort on 3 main technical thrusts: material design algorithm development (transitioning into full 3D design), multi-material additive manufacturing process exploration, and sensor/optics design and engineering. In the last quarter, we have focused on developing the code for 3D Topology Optimization, building data sets for 2D autoencoder training, and finishing lens housing engineering for the microbolometer based test sensor. We are exploring 2 potential multi-material AM technologies, a polymer-based technique in development at LLNL and a metal SLS system produced by Aconity, called the AeroSint deposition head.
Deciphering and Manipulating Low Dimensional Magnetism
This program investigates the electronic structure and collective quantum phenomena of correlated magnetic materials using advanced angle-resolved photoemission spectroscopy (ARPES) and complementary probes, with a focus on three interrelated material families: (i) the semiconducting van der Waals magnet Cr₂Ge₂Te₆, (ii) metallic Fe-based van der Waals magnets including Fe₃GeTe₂ Fe₃GaTe₂, and Fe5GeTe₂, and (iii) kagome magnets such as FeGe, FeSn, and CsV₃Sb₅/CsCr₃Sb₅. In Cr₂Ge₂Te₆, our work established how spin excitations develop across a dimensional crossover as spins establish correlation to form long range order, providing a clean platform to isolate correlation effects. In metallic Fe-based magnets, we uncovered the dichotomy between flat and dispersive bands, revealed momentum-dependent electronic reconstructions tied to magnetic order, and demonstrated reversible, non-volatile electronic switching near room temperature, highlighting the strong coupling among spin, charge, and lattice degrees of freedom in metallic ferromagnets. In kagome magnets, we identified charge density wave formation, symmetry breaking, flat-band renormalization, and field-induced momentum-dependent electronic anisotropy, elucidating how geometric frustration and electronic correlations conspire to generate emergent quantum states. Collectively, these results establish a unified microscopic framework for understanding correlation-driven electronic reconstruction, symmetry breaking, and collective order across semiconducting and metallic magnetic systems, advancing DOE mission goals in quantum materials discovery and control.
DOE Early Career: Elucidating Chirality-induced Magnetism and Magnetoelectric Functionalities in Layered Chiral Hybrid Metal Halide Perovskites
This final report summarizes the research conducted under the DOE Early Career Award DE SC0020992, which aimed to elucidate the fundamental origins of chirality-induced spin selectivity and magnetoelectric functionalities in 2D chiral hybrid metal halide systems. By integrating spin-orbitronics with magneto-optics, this project successfully pioneered new paradigms for controlling spin and orbital degrees of freedom via chirality in solution-processed hybrid organic-inorganic semiconductors.
Non-reactive facet specific adsorption as a route to remediation of chlorinated organic contaminants
The present work quantifies metal-contaminant interactions between palladium substrates and three salient chlorinated organic contaminants, namely trichloroethylene 1,3,5-trichlorobenzene (TCB), and 3,3′,4,4′-tetrachlorobiphenyl (PCB77). Given that Pd is one of the conventional catalytically active materials known for contaminant removal, maximizing catalytic efficiency through optimal adsorption dynamics reduces the cost of remediation of contaminants that are persistent water pollutants chronically affecting public health. Adsorption efficiency analyses from all-atom molecular dynamics (MD) simulations advance the understanding of reaction mechanisms available from density functional theory (DFT) calculations to an extractable feature scale that can fit the parametric design of supported metal catalytic systems and feed into high throughput catalyst selection. Data on residence time, site-specific adsorption, binding energies, packing geometries, orientation profiles, and the effect of adsorbate size show the anomalous behaviour of organic contaminant adsorption on the undercoordinated {110} surface as compared to the {111} and {100} surfaces. The intermolecular interaction within contaminants from molecular dynamics simulation exhibits refreshing results than ordinary single molecule density functional theory calculation. Since complete adsorption and dechlorination is an essential step for chlorinated organic contaminant remediation pathways, the presented profiles provide essential information for designing efficient remediation systems through facet-controlled palladium nanoparticles.
Eu(III) and Cm(III) Complexation by the Aminocarboxylates NTA, EDTA, and EGTA Studied with NMR, TRLFS, and ITC—An Improved Approach to More Robust Thermodynamics
The complex formation of Eu(III) and Cm(III) was studied via tetradentate, hexadentate, and octadentate coordinating ligands of the aminopolycarboxylate family, viz., nitrilotriacetate (NTA 3- ), ethylenediaminetetraacetate (EDTA 4- ), and ethylene glycol-bis(2-aminoethyl ether)-N,N,N',N'-tetraacetate (EGTA 4- ), respectively. Based on the complexones’ pK a values obtained from 1 H nuclear magnetic resonance (NMR) spectroscopic pH titration, complex formation constants were determined by means of the parallel-factor-analysis-assisted evaluation of Eu(III) and Cm(III) time-resolved laser-induced fluorescence spectroscopy (TRLFS). This was complemented by isothermal titration calorimetry (ITC), providing the enthalpy and entropy of the complex formation. This allowed us to obtain genuine species along with their molecular structures and corresponding reliable thermodynamic data. The three investigated complexones formed 1:1 complexes with both Eu(III) and Cm(III). Besides the established Eu(III)–NTA 1:1 and 1:2 complexes, we observed, for the first time, the existence of a Eu(III)–NTA 2:2 complex of millimolar metal and ligand concentrations. Demonstrated for thermodynamic studies on Eu(III) and Cm(III) interaction with complexones, the utilized approach is commonly applicable to many other metal–ligand systems, even to high-affinity ligands.
Miniature Coil for Wireless Power and Data Transfer through Aluminum
This paper presents the design and development of miniature coils for wireless power and data transfer through metal. Our coil has a total size of 15 mm × 13 mm × 6 mm. Experimental results demonstrate that we can harvest 440 mW through a 1 mm-thick aluminum plate. Aluminum and stainless-steel barriers of different thicknesses were used to characterize coil performance. Using a pair of the designed coils, we have developed a through-metal communication system to successfully transfer data through a 1 mm-thick aluminum plate. A maximum data rate of 100 bps was achieved using only harvested power. To the best of our knowledge, this is the first report that demonstrates power and data transfer through aluminum using miniature coils.
From the Fire: A Deeper Look at the Phoenix Stream
We use 6 yr of data from the Dark Energy Survey to perform a detailed photometric characterization of the Phoenix stellar stream, a 15° long, thin, dynamically cold, low-metallicity stellar system in the Southern Hemisphere. We use natural splines, a nonparametric modeling technique, to simultaneously fit the stream track, width, and linear density. This updated stream model allows us to improve measurements of the heliocentric distance (17.4 ± 0.1 (stat.) ±0.8 (sys.) kpc) and distance gradient (−0.009 ± 0.006 kpc deg$^{−1}$) of Phoenix, which corresponds to a small change of 0.13 ± 0.09 kpc in heliocentric distance along the length of the stream. We measure linear intensity variations on degree scales, as well as deviations in the stream track on ∼2° scales, suggesting that the stream may have been disturbed during its formation and/or evolution. We recover three peaks and one gap in linear intensity along with fluctuations in the stream track. Compared to other thin streams, the Phoenix stream shows more fluctuations and, consequently, the study of Phoenix offers a unique perspective on gravitational perturbations of stellar streams. We discuss possible sources of perturbations to Phoenix, including baryonic structures in the Galaxy and dark matter subhalos.
Systems and methods for detecting metal ion concentrations in subjects
A method of selective detection of a concentration of a metal ion species in a subject is provided in which a biofluid sample is obtained from the subject. The biofluid sample is exposed to a functionalized porous aromatic polymer. The polymer selectively captures and concentrates the metal ion species from the biofluid. Subsequently, the biofluid is washed from the polymer. The polymer is then exposed to a solution comprising a colorimetric indicator that extracts the metal ion species from the washed polymer thereby changing a color of the solution as a function of an amount of the metal ion species in the polymer. The concentration of the metal ion species in the subject is then spectroscopically determined from the color of the solution.
Protection layers for metal anodes
A protection layer is formed on a highly-reactive substantially-pure metal anode to a thickness of between 1 nm and 200 nm, inclusive, using atomic layer deposition (ALD). The ALD protection layer allows the conduction of ions of the metal of the anode therethrough but suppresses electron transport therethrough. The ALD protection layer may also be effective to inhibit passage of air and/or water therethrough. The ALD protection layer can allow more relaxed purity requirements for subsequent battery assembly, electrolyte specifications, and/or cathode gas purity. Fabrication methods for the protection layers, protected metal anodes, and systems and devices incorporating such protected metal anodes are also disclosed herein.
System and method for controlling metal oxide gel particle size
Metal oxide gel particles, may be prepared with a desired particle size, by preparing a low-temperature aqueous metal nitrate solution containing hexamethylene tetramine as a feed solution; and causing the feed solution to flow through a first tube and exit the first tube as a first stream at a first flow rate, so as to contact a high-temperature nonaqueous drive fluid. The drive fluid flows through a second tube at a second flow rate. Shear between the first stream and the drive fluid breaks the first stream into particles of the metal nitrate solution, and decomposition of hexamethylene tetramine converts metal nitrate solution particles into metal oxide gel particles. A metal oxide gel particle size is measured optically, using a sensor device directed at a flow of metal oxide gel particles within the stream of drive fluid. The sensor device measures transmission of light absorbed by either the metal oxide gel particles or the drive fluid, so that transmission of light through the drive fluid changes for a period of time as a metal oxide gel particle passes the optical sensor. If a measured particle size is not about equal to a desired particle size, the particle size may be corrected by adjusting a ratio of the first flow rate to a total flow rate, where the total flow rate is the sum of the first and second flow rates.
Utilizing Additive Manufacturing to Create Prototype and Functional Beamline Instrumentation and Support Components
The world of beamline science is often fast-paced and dynamic. One of the major challenges in this environment is to be able to design, manufacture and then implement new items for use on the beamlines in a fast and accurate manner. Many times, this involves iterating the design to address unknown or new variables which were not pre- sent at the beginning of the project planning task. Through the use of additive manufacturing, I have been able to support the user programs of various (APS) Ad- vanced Photon Source beamlines* across multiple scien- tific disciplines. I will provide a few detailed examples of Items that were created for specific beamline applications and discuss what benefits they provided to the pertinent project. I will also talk about why choosing consumer- level printer options to produce the parts has been the direction I went and the pros and cons of this decision. Pri marily, this choice allowed for quicker turnaround times and the ability to make more frequent changes in an efficient manner. Currently, we are utilizing only the fused deposition modelling (FDM) type printers but I am exploring the addition of UV-activated resin printing, exotic materials that can be utilized using the current toolset, and the possibility of commercial metal printing systems. This technology has been a game-changer for the implementation of new support items and instrumentation over the last couple of years for the different disciplines I am sup- porting. I will discuss how the roadmap ahead and what the evolving technologies could potentially allow us to do.
System and method for controlling metal oxide gel particle size
Metal oxide gel particles, may be prepared with a desired particle size, by preparing a low-temperature aqueous metal nitrate solution containing hexamethylene tetramine as a feed solution; and causing the feed solution to flow through a first tube and exit the first tube as a first stream at a first flow rate, so as to contact a high-temperature nonaqueous drive fluid. The drive fluid flows through a second tube at a second flow rate. Shear between the first stream and the drive fluid breaks the first stream into particles of the metal nitrate solution, and decomposition of hexamethylene tetramine converts metal nitrate solution particles into metal oxide gel particles. A metal oxide gel particle size is measured optically, using a sensor device directed at a flow of metal oxide gel particles within the stream of drive fluid. The sensor device measures transmission of light absorbed by either the metal oxide gel particles or the drive fluid, so that transmission of light through the drive fluid changes for a period of time as a metal oxide gel particle passes the optical sensor. If a measured particle size is not about equal to a desired particle size, the particle size may be corrected by adjusting a ratio of the first flow rate to a total flow rate, where the total flow rate is the sum of the first and second flow rates.
CoLoRe-2LPT: Lyman-$α$ mock catalogues for the validation of DESI cosmological analyses
The Lyman-$α$ (Ly$α$) forest has become a crucial probe for studying the large-scale structure of the universe at high redshift ($z > 2$), providing powerful constraints on Baryon Acoustic Oscillations (BAO) and the full-shape (FS) clustering of matter. As a key ingredient for upcoming BAO and FS analyses, we present a new generation of fast cosmological Ly$α$ mocks based on second-order Lagrangian perturbation theory (2LPT). These new mocks significantly improve upon previous log-normal approaches, both at accurately capturing small scale clustering and at recovering the non-linear broadening of the BAO peak. They are able to reproduce Ly$α$ statistics within $10\%$ of the latest DESI measurement; including the Ly$α$ bias and the redshift-space distortion $β$ parameter, mean transmitted flux, and 1D power spectrum. The corresponding quasar (QSO) clustering is also improved with respect to previous approaches, calibrated against high-resolution Abacus simulations, recovering the observational QSO linear bias to less than $5\%$ and improving redshift-space distortions via 2LPT velocities and the addition of Fingers-of-God effects. Furthermore, these mocks incorporate high column density systems and metal lines, allowing us to explore the effects and systematics induced by these astrophysical contaminants. This new set of mocks has been key for enhancing the modeling and validation of the DESI DR2 Ly$α$ full shape cosmological analysis. This work provides a physically motivated and computationally efficient tool for simulating current and next-generation Ly$α$ surveys and validating FS and BAO analysis.
Investigation of the Potential of Repurposing Medium-Density Fiberboard Waste as an Adsorbent for Heavy Metal Ion Removal
Medium-density fiberboard (MDF) waste generation has increased steadily over the past decades, and therefore, the investigation of novel methods to recycle this waste is very important. The potential of repurposing MDF waste as an adsorbent for the treatment of Cd(II), Cu(II), Pb(II), and Zn(II) ions in water was investigated using MDF offcuts. The highest adsorption potential in single-metal ion solution systems was observed for Pb(II) ions. The experimental data of Pb(II) ions fit well with the Freundlich isotherm and pseudo-second-order kinetic models. Complexation and electrostatic interactions were identified as the adsorption mechanisms. The adsorption behavior of multi-metal ion adsorption systems was investigated by introducing Cd(II) ions as a competitive metal ion. The presence of the Cd(II) ions reduced the adsorption potential of Pb(II) ions, yet the preference for the Pb(II) ions remained. Regeneration studies were performed by using 0.1 M HCl as a regeneration agent for both systems. Even though a significant amount of adsorbed metal ions were recovered, the adsorption potential of the MDF was reduced in the subsequent adsorption cycles. Based on these results, MDF fines have the potential to be used as an economical adsorbent for remediation of wastewater containing heavy metal ions.