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DOE OSTI2022

Shocked silica aerogel radiance transition

Silica (SiO 2 ) aerogel is widely used in high-energy-density shock experiments due to its low and adjustable density. Reported here are measurements of the shock velocity, optical radiance, and reflectivity of shocked SiO 2 aerogel with initial densities of 0.1, 0.2, and 0.3 g/cm 3 . These results are compared with similar data from three solid polymorphs of SiO 2 , silica, quartz, and stishovite with initial densities 2.2, 2.65, and 4.3 g/cm 3 , respectively. Interestingly, below a brightness temperature of T bright ≈ 35,000 K, the slope of the radiance vs shock velocity is the same for each of the SiO 2 aerogels and solid polymorphs. At T bright ≈ 35000 K, there is an abrupt change in the radiance vs shock velocity slope for aerogels, but not seen in the solid polymorphs over the pressures and temperatures explored here. An empirical model of shock front radiance as a function of SiO 2 density and laser drive parameters is reported to aid in the design of experiments requiring maximum shock front radiance.

42 ENGINEERING↗

DOE OSTI2024

Evolution and interplay of lithium metal interphase components revealed by experimental and theoretical studies

ABSTRACT: Lithium metal batteries (LMB) have high energy densities and are crucial for clean energy solutions. The characterization of lithium metal interphase is fundamentally and practically important but technically challenging. Taking advantage of synchrotron x-ray which has the unique capability of analyzing crystalline/amorphous phases quantitative-ly with statistical significance, we study the composition and dynamics of LMB interphase for a newly developed im-portant LMB electrolyte that is based on fluorinated ether. Pair distribution function analysis revealed the sequential role of anion and solvent in interphase formation during cycling. The relative ratio between Li2O and LiF first increases and then decreases during cycling, suggesting suppressed Li2O formation in both initial and long extended cycles. Theoretical studies revealed that in initial cycles, this is due to the energy barrier in many-electron transfer. In long extended cycles, the anion decomposition product Li2O encourages solvent decomposition by facilitating solvent adsorption on Li2O which is followed by concurrent depletion of both. This work highlights the important role of Li2O in transitioning from anion-derived interphase to a solvent-derived one.

Tan, Sha↗

DOE OSTI2020

A Physical Model for Understanding the Activation of MoS 2 Basal-plane Sulfur Atoms for the Hydrogen Evolution Reaction

All the DFT calculations are done with the Vienna Ab Initio Simulation Package (VASP) using the projector augmented wave method. The Bayesian error estimation exchange-correlation functionals (BEEF) with van der Waals interactions are employed. A plane-wave cutoff energy of 400 eV is used together with PAW-PBE potentials where semi core p states are treated as valence. All the calculations allow for spin-polarization. The structures are relaxed until the force is converged to < 0.01 eV/Å. The lattice parameter of MoS 2 unit cell, optimized with this functional, is 3.19 Å. A (4×4) supercell is used to model all the transition metal doped MoS 2 systems studied here, including those with S vacancies. For calculations in the initial dopant structure exploration, the Brillouin zone is sampled with a 3x3x1 Monkhorst-Pack k-point mesh. A 6×6×1 Monkhorst-Pack k-point mesh is used for the H binding energy and density of states calculations. In all calculations, the vacuum layer is set as 15 Å to eliminate periodic interaction perpendicular to the basal plane.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Spatial Mapping of Valence Excited-State Landscapes Using Time-Resolved Shake-Down Spectroscopy

Time-resolved X-ray photoelectron spectroscopy (XPS) is used to track the photodissociation dynamics of 2-iodothiophene following 262 nm excitation. The transient XPS features include both direct ionization of the initially populated excited states and pronounced satellite peaks arising from shake-down processes. While the direct ionization signals exhibit only minimal energy shifts during C−I bond cleavage, the shake-down transitions undergo a substantial, 5 eV, shift over the reaction coordinate. By correlating these shifts with simulated C−I bond lengths, a direct structural mapping is established that reveals the exceptional sensitivity of shake-down channels to molecular geometry. These results demonstrate that shake-down transitions provide a new and powerful probe of ultrafast structural dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Waiting for inflation: A new initial state for the Universe

We propose a cosmological lingering phase for the initial state prior to inflation which would help address the singularity problem of inflation. The Universe begins with a constant (Hagedorn) temperature and then transitions into an inflationary universe while preserving the null energy condition (NEC). We first consider the phase space of positive spatial curvature models within general relativity and with matter sources that respect the NEC. Depending on the duration of the postlingering inflation, these models can produce a small amount of observable spatial curvature in the cosmic microwave background. We also discuss how lingering can arise with or without spatial curvature in theories of quantum gravity when considering the thermodynamic scaling of particles and its impact on the early Universe. The string theory dilaton is essential to the dynamics. There are many open questions that remain. Published by the American Physical Society 2024

Melcher, Brandon (ORCID:0000000280849682)↗

DOE OSTI2025

Mechanistic Insights Into Fatigue Life Enhancement of High‐Strength Steel via Ultrasonic Impact Treatment

In this work we explore the impact of Ultrasonic Impact Treatment (UIT) on the fatigue performance of high‐strength microalloyed steel commonly used in crankshaft applications. Building on prior observations of fatigue life improvement with UIT, this work focuses on unraveling the process–structure–performance relationships underpinning these enhancements. Microstructural analysis revealed significant grain refinement in the near‐surface layers, with deformation depth increasing at higher impact energies. This led to increased surface hardness and the development of deeper compressive residual stresses, particularly in samples treated with higher impact energy. Rotating bending fatigue testing showed a substantial improvement in fatigue life for UIT‐treated samples, with the endurance limit nearly doubling compared with untreated specimens. Fractographic analysis revealed a transition in crack initiation from surface defects in untreated samples to interior regions in UIT‐treated samples, characterized by the formation of noninclusion‐induced granular bright facets (GBFs). The observed fatigue enhancement is attributed to the synergistic effects of strain hardening and compressive residual stresses, which increase the surface crack threshold and promote interior crack initiation. This study provides new mechanistic insight into UIT‐induced fatigue resistance and interior failure behavior in high‐strength steels.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Harnessing Redox-Active Molecules in Alkylammonium Halide-Based Eutectic Solvents for Redox Flow Batteries

Redox flow batteries (RFBs) are promising for large-scale energy storage, however, advancements in performance and cost-effectiveness are critical factors for adoption. Here we report on alkylammonium halide based eutectic solvents (ESs) and found that a ESs comprising of diethylammonium chloride or bromide, in ethylene glycol demonstrated exceptional stability and a wide electrochemical stability window, making it a promising candidate for RFB applications. The electrochemical stability and redox behavior of the alkylammonium halide-based ESs are significantly influenced by hydrogen-bonding interactions, modulated by the alkyl chain length of the cation and the nature of the anion. A redox-active eutectic electrolyte containing 0.45 M methyl viologen dichloride (MV 2+ ) paired with acetylferrocene exhibited reversible redox behavior with a maximum open-circuit voltage of ∼1.34 V. The first redox couple, representing the viologen dication to radical cation transition, exhibited remarkable stability with consistent performance, achieving an energy efficiency near 70% at charge-discharge current densities of 10 mA cm −2 over 160 cycles with about 3% loss of the initial capacity. This study highlights the potential of alkylammonium halide DES systems for implementing eutectic-based RFB technologies in the future.

25 ENERGY STORAGE↗

DOE OSTI2023

FRIB Transition to User Operations, Power Ramp Up, and Upgrade Perspectives

After project completion on scope, on cost, and ahead of schedule, the Facility for Rare Isotope Beams began operations for scientific users in May of 2022. During the first 12 months of user operations, the FRIB accelerator complex delivered 5250 beam hours, including 1528 hours to nine science experiments conducted with primary beams of 36Ar, 48Ca, 70Zn, 82Se, 124Xe, and 198Pt at beam energies >200 MeV/u; 2724 hours for beam developments, studies, and tuning; and 998 hours to industrial users and non-scientific programs using the FRIB Single Event Effect (FSEE) beam line. The ramp-up to a beam power of 400 kW is planned over a six-year period; 1 kW was delivered for initial user runs from in 2022, and 5 kW was delivered as of February 2023. Upgrade plans include doubling the primary-beam energy to 400 MeV/nucleon for enhanced discovery potential (¿FRIB 400¿). This talk reports on FRIB status and progress since SRF2021, emphasizing lessons learned during the transition from beam commissioning to machine operations, challenges and resolutions for the power ramp-up, progress with accelerator improvements, and R&D for the energy upgrade.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Combined Experimental and Computational Efforts to Establish Ion Mobility, Solubility and Stability of Functional Liquids for Electrochemical Energy Storage

This work provides a computation-driven investigation of the stability of organic electrolytes for lithium-air batteries. Electrolyte instability is currently a key challenge that limits practical use of aprotic Li-air batteries, and the chemical processes that cause this instability are often kinetically-driven. Computational screening for kinetic stability involves the determination of reaction barriers for the numerous potential reaction mechanisms, barriers that are challenging to calculate due to the difficulty of locating transition state structures. Here we screen a broad set of substituted electrolytes for susceptibility to nucleophilic attack by superoxide. We find that carbonates are not typically expected to be stable and that sulfones are generally stable, validating literature trends. We study the effects of chemical functionalization with electron-donating and withdrawing groups and their interplay with steric factors, identifying functional groups and other chemical modifications that increase stability in these groups. User-input driven transition state identification is used for these initial calculations, and an automated computational pipeline is subsequently presented and validated as a means to perform further high-throughput searches across mechanisms and chemistries. The pipeline integrates cheminformatics-based reaction encoding, relaxed potential energy scans, and nudged elastic band calculations for an end-to-end approach to barrier calculations. We review this automated search approach and its current limitations, and discuss challenges and further work.

25 ENERGY STORAGE↗

DOE OSTI2020

IImprove hydrogen sorption kinetics of MgH2 by doping carbon-encapsulated iron-nickel nanoparticles

Magnesium hydride (MgH2) with excellent hydrogen storage kinetics is important for the wide application of hydrogen energy. Herein, to accelerate the sorption kinetics of MgH2 and lower its dehydrogenation temperature, we design and prepare a carbon film coated dual transition metal alloy, the Fe0.64Ni0.36@C composite with a coreshell structure, and employ it as an additive to synthesize MgH2–Fe0.64Ni0.36@C system by ball-milling and hydriding combustion method. In contrast to pure MgH2, the initial hydrogen release temperature of the MgH2–Fe0.64Ni0.36@C composite lowers to 250°C from 480°C and the composite can absorb 5.18 wt% H2 within 20 min (150°C, 3 MPa H2). More importantly, the apparent activation energy of the dehydrogenation for decomposition of Fe0.64Ni0.36@C-doped MgH2 reduced from 162.8 ± 8.3 kJ/mol to 86.9 ± 4.6 kJ/mol. It is believed that the Fe@C and Mg2Ni/Mg2NiH4 formed on the surface of Mg/MgH2 act as intermediates of electron transfer between Mg2+ and H–, which synergistically enhanced the hydrogen absorption and desorption kinetics properties of the MgH2. Moreover, the MgH2 co-doped with the multiple in-situ formed active particles shows excellent cycling performance, indicative of potential application in practical hydrogen storage in the near future.

Ding, Zhenmin↗

NASA NTRS2011

Fiber-Reinforced Reactive Nano-Epoxy Composites

An ultra-high-molecular-weight polyethylene/ matrix interface based on the fabrication of a reactive nano-epoxy matrix with lower surface energy has been improved. Enhanced mechanical properties versus pure epoxy on a three-point bend test include: strength (25 percent), modulus (20 percent), and toughness (30 percent). Increased thermal properties include higher Tg (glass transition temperature) and stable CTE (coefficient of thermal expansion). Improved processability for manufacturing composites includes faster wetting rates on macro-fiber surfaces, lower viscosity, better resin infusion rates, and improved rheological properties. Improved interfacial adhesion properties with Spectra fibers by pullout tests include initial debonding force of 35 percent, a maximum pullout force of 25 percent, and energy to debond at 65 percent. Improved mechanical properties of Spectra fiber composites (tensile) aging resistance properties include hygrothermal effects. With this innovation, high-performance composites have been created, including carbon fibers/nano-epoxy, glass fibers/nano-epoxy, aramid fibers/ nano-epoxy, and ultra-high-molecularweight polyethylene fiber (UHMWPE).

Zhong, Wei-Hong↗

NASA NTRS2012

Elastic Model Transitions Using Quadratic Inequality Constrained Least Squares

A technique is presented for initializing multiple discrete finite element model (FEM) mode sets for certain types of flight dynamics formulations that rely on superposition of orthogonal modes for modeling the elastic response. Such approaches are commonly used for modeling launch vehicle dynamics, and challenges arise due to the rapidly time-varying nature of the rigid-body and elastic characteristics. By way of an energy argument, a quadratic inequality constrained least squares (LSQI) algorithm is employed to e ect a smooth transition from one set of FEM eigenvectors to another with no requirement that the models be of similar dimension or that the eigenvectors be correlated in any particular way. The physically unrealistic and controversial method of eigenvector interpolation is completely avoided, and the discrete solution approximates that of the continuously varying system. The real-time computational burden is shown to be negligible due to convenient features of the solution method. Simulation results are presented, and applications to staging and other discontinuous mass changes are discussed

Orr, Jeb S.↗

DOE OSTI2023

On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths

Polariton chemistry holds promise for facilitating mode-selective chemical reactions, but the underlying mechanism behind the rate modifications observed under strong vibrational coupling is not well understood. Using the recently developed quantum transition path theory, we have uncovered a mechanism of resonant suppression of a thermal reaction rate in a simple model polaritonic system consisting of a reactive mode in a bath confined to a lossless microcavity with a single photon mode. Here we observed the formation of a polariton during rate-limiting transitions on reactive pathways and identified the concomitant rate suppression as being due to hybridization between the reactive mode and the cavity mode, which inhibits bath-mediated tunneling. The transition probabilities that define the quantum master equation can be directly translated into a visualization of the corresponding polariton energy landscape. This landscape exhibits a double funnel structure with a large barrier between the initial and final states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Magnetic properties of a staggered S = 1 chain with an alternating single-ion anisotropy direction

Materials composed of spin-1 antiferromagnetic (AFM) chains are known to adopt complex ground states that are sensitive to the single-ion-anisotropy (SIA) energy ( D ), and intrachain ( J 0 ) and interchain ( J 1 , 2 ′ ) exchange energy scales. While theoretical and experimental studies have extended this model to include various other energy scales, the effect of the lack of a common SIA axis is not well explored. Here we investigate the magnetic properties of Ni ( pyrimidine ) ( H 2 O ) 2 ( NO 3 ) 2 , a chain compound where the tilting of Ni octahedra leads to a twofold alternation of the easy-axis directions along the chain. Muon-spin relaxation measurements indicate a transition to long-range order at T N = 2.3 K and the magnetic structure is initially determined to be antiferromagnetic and collinear using elastic neutron diffraction experiments. Inelastic neutron scattering measurements were used to find J 0 = 5.107 ( 7 ) K , D = 2.79 ( 1 ) K , J 1 ′ = 0.00 ( 5 ) K , J 2 ′ = 0.18 ( 3 ) K , and a rhombic anisotropy energy E = 0.19 ( 9 ) K . Mean-field modeling reveals that the ground state structure hosts spin canting of ϕ ≈ 6 . 5 ∘ , which is not detectable above the noise floor of the elastic neutron diffraction data. Monte Carlo simulation of the powder-averaged magnetization, M ( H ) , is then used to confirm these Hamiltonian parameters, while single-crystal M ( H ) simulations provide insight into features observed in the data. Published by the American Physical Society 2025

Vaidya, S. (ORCID:000000033975497X)↗

NASA NTRS2004

Automating the Transition Between Sensorless Motor Control Methods for the NASA Glenn Research Center Flywheel Energy Storage System

The NASA Glenn Research Center (GRC) has been working to advance the technology necessary for a flywheel energy storage system for the past several years. Flywheels offer high efficiency, durability, and near-complete discharge capabilities not produced by typical chemical batteries. These characteristics show flywheels to be an attractive alternative to the more typical energy storage solutions. Flywheels also offer the possibility of combining what are now two separate systems in space applications into one: energy storage, which is currently provided by batteries, and attitude control, which is currently provided by control moment gyroscopes (CMGs) or reaction wheels. To date, NASA Glenn research effort has produced the control algorithms necessary to demonstrate flywheel operation up to a rated speed of 60,000 RPM and the combined operation of two flywheel machines to simultaneously provide energy storage and single axis attitude control. Two position-sensorless algorithms are used to control the motor/generator, one for low (0 to 1200 RPM) speeds and one for high speeds. The algorithm allows the transition from the low speed method to the high speed method, but the transition from the high to low speed method was not originally included. This leads to a limitation in the existing motor/generator control code that does not allow the flywheels to be commanded to zero speed (and back in the negative speed direction) after the initial startup. In a multi-flywheel system providing both energy storage and attitude control to a spacecraft, speed reversal may be necessary.

Fehrmann, Elizabeth A.↗

NASA NTRS1981

Operations analysis of gravity assisted rapid transit

Gravity assisted rapid transit (GART) with 6 percent grades before and after each station are compared with conventional systems in terms of energy consumption, run time, line capacity and schedule stability under abnormal circumstances. Parametric analyses of run times and energy consumption include the impact of alternate accelerating and braking levels. The capcity analysis uses a network simulation program to determine the location and severity of all signal delays. Based on results of initial simulations, the block design was revised to eliminate bottlenecks in normal operations. The systems are then compared at headways of 80 to 180 seconds. One month of incidence reports of a modern operating transit system are reviewed to determine the failures to be simulated. The impact of failures resulting in station delays (30 to 360 seconds), speed limit reduction (20 mph and 30 mph to one or more trains), vehicle performance (75 percent acceleration) are compared at scheduled headway of 90 to 180 seconds.

Source record↗

DOE OSTI2021

2D Mg-Cu Intermetallic Compounds with Nontrivial Band Topology and Dirac Nodal Lines

Synthesis of vertical heterostructures that include atomically thin layers of materials with topologically nontrivial energy bands is desirable for exploring exotic quantum states. In this study, the authors report on atomic-layer-by-layer deposition of magnesium on copper(111) surface by molecular beam epitaxy, monitored in situ by low-energy electron microscopy and diffraction, and modeled by ab initio theory. It is found that a 2D MgCu 2 intermetallic compound forms during initial Mg deposition and persists till a full monolayer of Mg is formed. Deposition of additional Mg triggers a phase transition from the commensurate MgCu 2 to an incommensurate Mg 2 Cu layer and enables growth of the second layer of Mg. Ab initio calculations indicate non-trivial topology of the electron bands in the interfacial Mg 2 Cu layer and the existence of Dirac nodal lines near the Fermi level. The new 2D Mg 2 Cu material emerges as a promising platform to study new topological states of matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Control of ternary alloy composition during remote epitaxy on graphene

Understanding the sticking coefficient σ, i.e., the probability of an adatom sticking to a surface, is essential for controlling the stoichiometry during epitaxial film growth. However, σ on monolayer graphene-covered surfaces and its impact on remote epitaxy are not understood. Here, using molecular-beam epitaxial growth of the magnetic shape memory alloy Ni 2 MnGa, we show that the sticking coefficients for metals on graphene-covered MgO (001) are less than one and are temperature and element dependent, as revealed by ion backscattering spectrometry and energy-dispersive x-ray spectroscopy. This lies in stark contrast with most transition metals sticking on semiconductor and oxide substrates, for which σ is near unity at typical growth temperatures (T < 800°C). By initiating growth below 400°C, where the sticking coefficients are closer to unity and wetting on the graphene surface is improved, we demonstrate the epitaxy of Ni 2 MnGa films with controlled stoichiometry that can be exfoliated to produce freestanding membranes. Straining these membranes tunes the magnetic coercive field. Finally, our results provide a route to synthesize membranes with complex stoichiometries whose properties can be manipulated via strain.

36 MATERIALS SCIENCE↗