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DOE OSTI2024

Effect of Nucleation Heterogeneity on Mineral Precipitation in Confined Environments

Abstract The formation of new mineral phases in confined environments, especially in porous media, is crucial for various geological processes like mineralization and diagenesis. The nucleation and precipitation of minerals are initiated at the microscale through fluid‐rock interaction, where dissolution of primary phases leads to supersaturated conditions and nucleation and growth of secondary ones. Previous research has focused primarily on either precipitation or nucleation, without fully exploring their combined impact. Our study introduces a computational framework that integrates classical nucleation theory with the micro‐continuum method. We validated our model by comparing with experiments, and discovered that different surface nucleation rate changes the mode of precipitation from a preferential to uniform precipitate textures. Furthermore, our study uncovered that the conventional deterministic precipitation method tends to underestimate the permeability of the porous matrix. In contrast, the new framework significantly improves model accuracy by incorporating preferential precipitation and heterogeneous nucleation.

58 GEOSCIENCES↗

DOE OSTI2022

Degradation of Phonons in Disordered Moiré Superlattices

The elastic collective modes of a moiré superlattice arise not from vibrations of a rigid crystal but from the relative displacement between the constituent layers. Despite their similarity to acoustic phonons, these modes, called phasons, are not protected by any conservation law. Furthermore, we show that disorder in the relative orientation between the layers and thermal fluctuations associated with their sliding motion degrade the propagation of sound in the moiré superlattice. Specifically, the phason modes become overdamped at low energies and acquire a finite gap, which displays a universal dependence on the twist-angle variance. Thus, twist-angle inhomogeneity is manifested not only in the non-interacting electronic structure of moiré systems, but also in their phonon-like modes. More broadly, our results have important implications for the electronic properties of twisted moiré systems that are sensitive to the electron-phonon coupling.

2-dimensional systems↗

DOE OSTI2022

Charge Density Wave in Kagome Lattice Intermetallic ScV 6 Sn 6

Materials hosting kagome lattices have drawn interest for the diverse magnetic and electronic states generated by geometric frustration. In the AV 3 Sb 5 compounds (A=K, Rb, Cs), stacked vanadium kagome layers give rise to unusual charge density waves (CDW) and superconductivity. In this work, we report single-crystal growth and characterization of ScV 6 Sn 6 , a hexagonal HfFe 6 Ge 6 -type compound that shares this structural motif. We identify a first-order phase transition at 92 K. Single crystal x-ray and neutron diffraction reveal a charge density wave modulation of the atomic lattice below this temperature. This is a distinctly different structural mode than that observed in the AV 3 Sb 5 compounds, but both modes have been anticipated in kagome metals. The diverse HfFe 6 Ge 6 family offers more opportunities to tune ScV 6 Sn 6 and explore density wave order in kagome lattice materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites

Layered halide perovskites have emerged as potential alternatives to three-dimensional (3D) halide perovskites due to their improved stability and larger material phase space, allowing fine tuning of structural, electronic, and optical properties. However, their charge carrier mobilities are significantly smaller than those of 3D halide perovskites, which has a considerable impact on their application in optoelectronic devices. Here, we employ state-of-the-art approaches to unveil the electron-phonon mechanisms responsible for the diminished transport properties of layered halide perovskites. Starting from a prototypical A M X 3 halide perovskite, we model the case of n = 1 and n = 2 layered structures and compare their electronic and transport properties to the 3D reference. The electronic and phononic properties are investigated within density functional theory (DFT) and density functional perturbation theory (DFPT), while transport properties are obtained via the Boltzmann transport equation. The vibrational modes contributing to charge carrier scattering are investigated and associated with polar-phonon scattering mechanisms arising from the long-range Fröhlich coupling and deformation-potential scattering processes. Our investigation reveals that the lower mobilities in layered systems primarily originate from the increased electronic density of states at the vicinity of the band edges, while the electron-phonon coupling strength remains similar. Such an increase is caused by the dimensionality reduction and the break in octahedra connectivity along the stacking direction. Our findings provide a fundamental understanding of the electron-phonon coupling mechanisms in layered perovskites and highlight the intrinsic limitations of the charge carrier transport in these materials. Published by the American Physical Society 2024

Cucco, Bruno (ORCID:0000000331564143)↗

DOE OSTI2021

On the origin of internal obstacles to dislocation glide in single-phase NiFe random alloys

Over the past decade, a new class of unconventional alloys, where several constitutive elements are presented in close to equal concentrations, is considered as promising structural materials in many applications. Properties and behavior of many concentrated solid solution alloys (CSSAs) under different conditions, including mechanical loading, differs from that of conventional alloys and has been the subject of intensive studies by different techniques. A key feature of these materials is that there is no clear distinction between solute and solvent species of atoms, which is the conventional approach to considering dislocation motion in alloys. To understand this regime, we have recently reported on the glide of a screw dislocation glide in a simple equiatomic NiFe alloy and reported the two-mode character. At low applied stress, the dislocation motion is similar to a glide through a field of obstacles. In this work, we report the results of a detailed study on the nature of these internal obstacles. We demonstrate that these are not conventional localized “obstacles” but is the result of significantly different energies of instantaneous dislocation configurations over the alloy bulk. The strong pinning positions are associated with composition changes in the partial dislocation cores, while observing no significant composition changes along the stacking faults. Local energies can vary significantly, as demonstrated using simulations of short-periodicity dislocation lines. Therefore, the critical stress to move a dislocation under such conditions is not a constant Peierls stress but represents a wide spectrum of barriers between different non-straight valleys that the dislocation line accommodates in the bulk at particular stress/strain conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Three-dimensional checkerboard spin structure on a breathing pyrochlore lattice

The standard approach to realize a spin-liquid state is through magnetically frustrated states, relying on ingredients such as the lattice geometry, dimensionality, and magnetic interaction type of the spins. While Heisenberg spins on a pyrochlore lattice with only antiferromagnetic nearest-neighbor interactions are theoretically proven disordered, spins in real systems generally include longer-range interactions. The spatial correlations at longer distances typically stabilize a long-range order rather than enhancing a spin-liquid state. Both states can, however, be destroyed by short-range static correlations introduced by chemical disorder. Here, using disorder-free specimens with a clear long-range antiferromagnetic order, we refine the spin structure of the Heisenberg spinel ZnFe 2 O 4 through neutron magnetic diffraction. The unique wave vector (1, 0, $\frac{1}{2}$) leads to a spin structure that can be viewed as alternatively stacked ferromagnetic and antiferromagnetic tetrahedra in a three-dimensional checkerboard form. Stable coexistence of these opposing types of clusters is enabled by the bipartite breathing pyrochlore crystal structure, leading to a second-order phase transition at 10 K. The diffraction intensity of ZnFe 2 O 4 is an exact complement to the inelastic scattering intensity of several chromate spinel systems which are regarded as model classical spin liquids. Our results challenge this attribution, and suggest instead of the six-spin ring mode, spin excitations in chromate spinels are closely related to the (1, 0, $\frac{1}{2}$) type of spin order and the four-spin ferromagnetic cluster locally at one tetrahedron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Buffer-layer-controlled nickeline vs zinc-blende/wurtzite-type MnTe growths on c -plane Al 2 O 3 substrates

In the recent past, MnTe has proven to be a crucial component of the intrinsic magnetic topological insulator (IMTI) family [MnTe] m [Bi2Te 3 ] n , which hosts a wide range of magneto-topological properties depending on the choice of m and n. However, bulk crystal growth allows only a few combinations of m and n for these IMTIs due to the strict limitations of the thermodynamic growth conditions. One way to overcome this challenge is to utilize atomic layer-by-layer molecular beam epitaxy (MBE) technique, which allows arbitrary sequences of [MnTe]m and [Bi 2 Te 3 ] n to be formed beyond the thermodynamic limit. For such MBE growth, finding optimal growth templates and conditions for the parent building block, MnTe, is a key requirement. Here, we report that two different hexagonal phases of MnTe - nickeline (NC) and zinc-blende/wurtzite (ZB-WZ) structures, with distinct in-plane lattice constants of 4.20 ± 0.04 Å and 4.39 ± 0.04 Å, respectively - can be selectively grown on c-plane Al 2 O 3 substrates using different buffer layers and growth temperatures. Moreover, we provide the first comparative studies of different MnTe phases using atomic-resolution scanning transmission electron microscopy and show that ZB and WZ-like stacking sequences can easily alternate between the two. Surprisingly, In 2 Se 3 buffer layer, despite its lattice constant (4.02 Å) being closer to that of the NC phase, fosters the ZB-WZ instead, whereas Bi 2 Te 3 , sharing the same lattice constant (4.39 Å) with the ZB-WZ phase, fosters the NC phase. Furthermore, these discoveries suggest that lattice matching is not always the most critical factor determining the preferred phase during epitaxial growth. Overall, this will deepen our understanding of epitaxial growth modes for chalcogenide materials and accelerate progress toward new IMTI phases as well as other magneto-topological applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Characterization of UV optical components for photon detector calibration in liquid argon TPCs

Large liquid argon time projection chambers (LArTPCs)require stable and well-characterized delivery of ultraviolet (UV)light for in situ calibration of photosensors at cryogenictemperatures. This article reports bench-top and cryogenicmeasurements of the optical components used in a UV lightcalibration system, including multi-mode fused-silica fibers,SMA-to-SMA connectors, optical fiber feedthroughs, andlight-diffuser assemblies. Light loss in several fiber types and SMAconnectors was measured across wavelengths from275–970 mm. In addition,light-loss measurements of the tested fibers after severalliquid-nitrogen thermal cycles showed no statistically significantdegradation relative to baseline measurements, and high-rate pulsedexposure (30–90 million pulses from a275 nm LED) likewise showed nomeasurable aging in jacketed fibers. A compact, palm-sized,3D-printed PEEK diffuser housing with stacked UV-grade fused-silicadiffusers yields Lambertian emission and the most uniform angulardistribution. Optical components exhibiting improved UV transmissionwere deployed successfully in multiple DUNE small- and large-scaleprototypes, demonstrating reliable operation of UV light calibrationsystem. These findings inform component selection and calibrationprocedures for achieving reliable, uniform UV light delivery inlarge-scale cryogenic detectors such as DUNE.

Behera, B. [South Dakota Sch. Mines Tech.] (ORCID:↗

DOE OSTI2022

Ice nucleating particle concentrations measured by the PNNL-CFDC during the AGINSGP field experiment

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

BM3DORNL

BM3DORNL is a high-performance, open-source library for removing streak and ring artifacts from computed-tomography (CT) data, developed for neutron imaging at Oak Ridge National Laboratory's Spallation Neutron Source (VENUS beamline) and applicable to X-ray CT as well. Ring artifacts — concentric rings in reconstructed slices caused by detector pixel-to-pixel response non-uniformities — appear as vertical streaks in the sinogram and degrade both image quality and quantitative analysis. BM3DORNL operates in the sinogram domain using an adaptation of the BM3D (block-matching and 3D collaborative filtering) algorithm (Dabov et al., 2007). It provides a dedicated streak-removal mode, a true multi-scale BM3D variant (after Mäkinen et al., 2021) that suppresses wide streaks single-scale methods miss, and an alternative Fourier–SVD method (~2.6× faster) combining FFT-based energy detection with rank-1 SVD. The computationally intensive core is implemented in Rust with parallel (Rayon) block matching, integral-image pre-screening, and optimized transforms, and is exposed through a simple Python API (with an optional GUI) so it integrates directly into existing tomography reconstruction pipelines. It processes both 2D sinograms and 3D sinogram stacks, is pip-installable for Linux and macOS, and is documented at https://bm3dornl.readthedocs.io.

Zhang, Chen [Oak Ridge National Laboratory (ORNL),↗

DOE OSTI2022

Ice nucleating particle concentrations measured by the CSU-CFDC during the AGINSGP field experiment

Real-time, immersion mode ambient ice nucleating particle (INP) concentrations were measured at ARM’s Southern Great Plains (SGP) site during the AGINSGP field experiment using a continuous flow diffusion chamber (CFDC) from Colorado State University (CSU). The CSU-CFDC is an ice-thermal gradient diffusion chamber that optically detects the freezing of single aerosol particles (Rogers 1988; Rogers et al. 2001; and Eidhammer et al. 2010). The instrument was located in the guest instrument facility (GIF) and measured INP concentrations from April 8th to April 29th. Air was drawn into the GIF through custom aluminum stack inlets (6” inner diameter) attached vertically to the outer GIF wall and the GIF outside platform. A blower pulled air through the stacks at a velocity of 1 m/s. Aerosol instruments subsampled via wall ports, through either 3/8” or 1/4" copper lines, depending on sample flow of the instrument. Rogers, D. C., Development of a continuous flow thermal gradient diffusion chamber for ice nucleation studies, Atmospheric Research, 22(2), 149-181, doi:10.1016/0169-8095(88)90005-1, 1988. Rogers, D. C., P. J. DeMott, S. M. Kreidenweis and Y. Chen, A continuous flow diffusion chamber for airborne measurements of ice nuclei, J. Atmos. Oceanic Technol., 18, 725-741, doi:10.1175/1520-0426(2001)018<0725:ACFDCF>2.0.CO;2, 2001. Eidhammer, T., DeMott, P. J., Prenni, A. J., Petters, M. D., Twohy, C. H., Rogers, D. C., Stith, J., Heymsfield, A., Wang, Z., Haimov, S., French, J., Pratt, K., Prather, K., Murphy, S., Seinfeld, J., Subramanian, R., and Kreidenweis, S. M., Ice initiation by aerosol particles: Measured and predicted ice nuclei concentrations versus measured ice crystal concentrations in an orographic wave cloud, J. Atmos. Sci., 67, 2417-2436, doi:10.1175/2010JAS3266.1, 2010

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

O Corona, where art thou? eROSITA’s view of UV-optical-IR variability-selected massive black holes in low-mass galaxies

Finding massive black holes (MBHs,M BH ≈ 10 4 –10 7 M ⊙ ) in the nuclei of low-mass galaxies $\left( {{M_*}\mathop {\mathop < \limits_ }\limits_ {{10}^{10}}{M_ \odot }} \right)$ is crucial to constrain seeding and growth of black holes over cosmic time, but it is particularly challenging due to their low accretion luminosities. Variability selection via long-term photometric ultraviolet, optical, or infrared (UVOIR) light curves has proved effective and identifies lower-Eddington ratios compared to broad and narrow optical spectral lines searches. In the inefficient accretion regime, X-ray and radio searches are effective, but they have been limited to small samples. Therefore, differences between selection techniques have remained uncertain. Here, we present the first large systematic investigation of the X-ray properties of a sample of known MBH candidates in dwarf galaxies. We extracted X-ray photometry and spectra of a sample of ~200 UVOIR variability-selected MBHs and significantly detected 17 of them in the deepest available SRG/eROSITA image, of which four are newly discovered X-ray sources and two are new secure MBHs. This implies that tens to hundreds of LSST MBHs will have SRG/eROSITA counterparts, depending on the seeding model adopted. Surprisingly, the stacked X-ray images of the many non-detected MBHs are incompatible with standard disk-corona relations, typical of active galactic nuclei, inferred from both the optical and radio fluxes. They are instead compatible with the X-ray emission predicted for normal galaxies. After careful consideration of potential biases, we identified that this X-ray weakness needs a physical origin. A possibility is that a canonical X-ray corona might be lacking in the majority of this population of UVOIR-variability selected low-mass galaxies or that unusual accretion modes and spectral energy distributions are in place for MBHs in dwarf galaxies. This result reveals the potential for severe biases in occupation fractions derived from data from only one waveband combined with SEDs and scaling relations of more massive black holes and galaxies.

Astronomy & Astrophysics↗

DOE OSTI2023

Self-Powered Autonomous Sensing System for Arctic Ocean using a Frequency-multiplied Cylindrical Triboelectric Nanogenerator

An autonomous sensing system for collecting environmental observations in the Arctic region is critical for the estimation and prediction of climate change. Ocean waves are a great source of energy for these sensing systems but there has been limited research done on small-scale energy harvesting applications in the Arctic Ocean (subsea or surface). The available wave energy in the Arctic Ocean is lower than the typical ocean wave energy due to the low wave frequency, height, and operating months. Although the available wave energy depends on the specific location in the Arctic Ocean, the wave height decreases everywhere during the winter (Jan-March) [1]. Our target location in this work is the Beaufort and Chukchi Seas, which are ice covered for about 195 days per year leaving only a few months (June-November) for wave energy harvesting [2]. During these few months, the average wave frequency is 0.2 Hz and the most common wave frequency is around 0.15 Hz. Many energy harvesting methods are unsuitable for use in the Arctic Ocean because of to the cold temperature, low wave frequency, and low wave height. Triboelectric nanogenerators (TENG) are one of the few energy harvesting methods that excel in these conditions. Zhong et al. [3] designed a stacked pendulum-structured TENG for low-frequency ocean wave energy and reported the device generated a peak power density of 11.2 W/m3 under the low wave frequency of 0.2 Hz. The autonomous sensing system we developed for the Arctic Ocean, the Arctic-TENG, is based on a frequency-multiplied cylindrical TENG (FMC-TENG) which is an optimized TENG configuration for Arctic Ocean conditions due to the high power density under low-frequency wave conditions [4]. Figure 1 shows an FMC-TENG with multiple pairs of free-standing triboelectric-layer mode materials (Aluminum and FEP). The mass and magnet attached to the rotor store gravitational potential energy which is released as kinetic energy when the potential energy overcomes the repulsive magnetic force generated by the opposing magnet attached to the stator. This force unbalance triggers a sudden rotation and swinging motion of the mass which increases the angular velocity of the system and therefore enhances the output power of the TENG system. The main components of the Arctic-TENG are a 3D-printed rotor and stator, electric and dielectric material adhesive tape, and bearings. All these materials were cold-soaked and tested at -40 °C in a chest freezer. Both the 3D-printed parts and adhesives were confirmed to have a minimal effect from the cold temperature. Multiple bearings were tested and the starting torque of each one was compared both at room temperature and -40 °C. The bearing with the lowest starting torque at -40 °C was selected for use in the Arctic-TENG. The Arctic-TENG was tested using an out-of-water motor-driven wave simulator (Figure 2). The wave simulator allows for controlled testing at a wave height of 0.2 m and frequencies between 0.1 Hz to 0.5 Hz. This wave simulator was used for both room temperature and -40 °C testing. The Arctic-TENG generated significantly more power at -40 °C compared to room temperature for each frequency tested. The system stored energy in a supercapacitor via a power management circuit, and the amount of energy stored per day was calculated at different wave frequencies. Based on the conditions at the proposed deployment location (days of non-ice-covered ocean and wave frequency), the amount of stored energy per year from Arctic-TENG was calculated to be enough energy for two transmissions every day. Durability testing was completed on the Arctic-TENG at room temperature to determine the lifetime. The rotor of the Arctic-TENG was attached to a DC motor and spun continuously for several millions of cycles without degradation of the electrical output, demonstrating the feasibility for long-term operation.

Jung, Hyunjun↗

DOE OSTI2020

A VXS [VITA41] Trigger Processor for the 12GEV Experimental Programs at Jefferson Lab

The VXS_Trigger_Processor [VTP] was developed and commissioned for CLAS12 in the fall of 2016. This board is a VITA41 switch card and it collects data from a variety of front-end TDC and Flash ADC modules. The VTP has since been used in several experiments at Jefferson Lab serving as the L1 trigger module for a variety of detector types, such as stacked calorimeters, strip calorimeters, time-of-flight, Cerenkov, hodoscopes, drift chambers, and silicon strips. Trigger algorithms implemented include cluster finding (1D, 2D), drift chamber segment and road finding, geometry matching between various detectors, particle counting, and general global trigger bit processing. The VTP is also capable of reading out each front-end crate with up to 40Gbps Ethernet which is an enormous increase compared to the currently used 200MB/s VME bus. Recent progress has been made to show that a firmware and software upgrade can enable existing Jefferson Lab front-end crates to operate in a streaming DAQ mode. In February 2020, tests will be performed on a full calorimeter and matched hodoscope which are components of the CLAS12 Forward Tagger detector system with beam in Hall B. This paper details the hardware performance, triggered, and streaming applications that have been implemented using the VTP for several experiments at Jefferson Lab.

ABBOTT, David↗

DOE OSTI2021

Nanomechanical scratching induced local shear deformation and microstructural evolution in single crystal copper

Not Available

Efe, Mert↗

DOE OSTI2021

Improved Self-Assembly of P3HT with Pyrene-Functionalized Methacrylates

A block copolymer with discotic liquid crystalline behavior was synthesized using Grignard metathesis polymerization (GRIM) and initiators for continuous activator regeneration atom transfer radical polymerization (ICAR-ATRP). A novel discotic liquid crystalline mesogen, 6-(pyren-1-yloxy)hexyl methacrylate (PyMA), comprises a block that is attached to regioregular poly(3- hexylthiophene) (rr-P 3 HT) generated by GRIM and subjected to end-group modification. Due to the continuous regeneration of Cu + in the reaction mixture in ICAR-ATRP compared to conventional methods, the synthesis was successfully performed with less catalyst. The purity and yield of the final product are increased by eliminating rigorous post-synthesis purification. Stacked pyrene units have contributed to the enhanced long-range π-π interactions and aligning of the P 3 HT block as observed in thin-film X-ray diffraction (XRD). Furthermore, field-effect mobilities in the order of 10 -2 cm 2 V -1 s -1 in bottom-gate, top-contact organic field-effect transistors (OFETs) suggest an enhancement in charge transport due to the discotic electron-rich pyrene units that help mitigate the insulating effect of the methacrylate backbone. The formation of uniform microdomains of P 3 HT-bpoly(PyMA) observed with tapping mode atomic force microscopy (TMAFM) on the channel regions of OFETs indicates the unique packing of the block copolymer in comparison to pristine P 3 HT. Thermotropic properties of the novel discotic mesogen in the presence and absence of P3HT were observed with both the poly(3-hexylthiophene)-b-poly(6-(pyren-1-yloxy)hexyl methacrylate) (P3HT-b-poly(PyMA)) block copolymer and poly(6-(pyren-1-yloxy)hexyl methacrylate) (poly(PyMA)) homopolymer using polarized optical microscopy (POM) and differential scanning calorimetry (DSC).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Degradation of copper-plated silicon solar cells with damp heat stress

Not provided.

Energy & Fuels↗

DOE OSTI2024

Anomalous Interlayer Exciton Diffusion in WS 2 /WSe 2 Moiré Heterostructure

Stacking van der Waals crystals allows for the on-demand creation of a periodic potential landscape to tailor the transport of quasiparticle excitations. We investigate the diffusion of photoexcited electron-hole pairs, or excitons, at the interface of WS 2 /WSe 2 van der Waals heterostructure over a wide range of temperatures. We observe the appearance of distinct interlayer excitons for parallel and antiparallel stacking and track their diffusion through spatially and temporally resolved photoluminescence spectroscopy from 30 to 250 K. While the measured exciton diffusivity decreases with temperature, it surprisingly plateaus below 90 K. Our observations cannot be explained by classical models like hopping in the moiré potential. A combination of ab initio theory and molecular dynamics simulations suggests that low-energy phonons arising from the mismatched lattices of moiré heterostructures, also known as phasons, play a key role in describing and understanding this anomalous behavior of exciton diffusion. Our observations indicate that the moiré potential landscape is dynamic down to very low temperatures and that the phason modes can enable efficient transport of energy in the form of excitons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗