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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Connection between f -electron correlations and magnetic excitations in UTe 2

The detailed anisotropic dispersion of the low-temperature, low-energy magnetic excitations of the candidate spin-triplet superconductor UTe 2 is revealed using inelastic neutron scattering. The magnetic excitations emerge from the Brillouin zone boundary at the high symmetry Y and T points and disperse along the crystallographic $\hat{b}$ -axis. In applied magnetic fields to at least μ 0 H = 11 T along the $\hat{c}-{\rm{axis}}$ , the magnetism is found to be field-independent in the (hk0) plane. The scattering intensity is consistent with that expected from U 3+ /U 4+ f-electron spins with preferential orientation along the crystallographic $\hat{a}$ -axis, and a fluctuating magnetic moment of μ eff =1.7(5) μ B . We propose interband spin excitons arising from f-electron hybridization as a possible origin of the magnetic excitations in UTe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

C-Term magnetic circular dichroism (MCD) spectroscopy in paramagnetic transition metal and f-element organometallic chemistry

Magnetic circular dichroism (MCD) spectroscopy is a powerful experiment used to probe the electronic structure and bonding in paramagnetic metal-based complexes. While C-term MCD spectroscopy has been utilized in many areas of chemistry, it has been underutilized in studying paramagnetic organometallic transition metal and f-element complexes. From the analysis of isolated organometallic complexes to the study of in situ generated species, MCD can provide information regarding ligand interactions, oxidation and spin state, and geometry and coordination environment of paramagnetic species. The pratical aspects of this technique, such as air-free sample preparation and cryogenic experimental temperatures, allow for the study of highly unstable species, something that is often difficult with other spectroscopic techniques. This perspective highlights MCD studies of both transition metal and f-element organometallic complexes, including in situ generated reactive intermediates, to demonstrate the utility of this technique in probing electronic structure, bonding and mechanism in paramagnetic organometallic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride

Linearly polarized synchrotron radiation has been used to record polarization dependent, non-resonant Auger electron spectra of XeF 2 , encompassing the bands due to the xenon M 45 N 1 N 45 , M 45 N 23 N 45 , M 45 N 45 N 45 and M 45 N 45 V and fluorine KVV transitions. Resonantly excited Auger spectra have been measured at photon energies coinciding with the Xe 3d 5/2 → σ* and the overlapped Xe 3d 3/2 /F 1s → σ* excitations in XeF 2 . The non-resonant and resonantly excited spectra have enabled the Auger electron angular distributions, as characterized by the β A parameter, to be determined for the M 45 N 45 N 45 transitions. In the photon energy range over which the Auger electron angular distributions were measured, theoretical results indicate that transitions into the εf continuum channel dominate the Xe 3d photoionization in XeF 2 . In this limit, the theoretical value of the atomic alignment parameter (A 20 ) characterizing the core ionized state becomes constant. This theoretical value has been used to obtain the Auger electron intrinsic anisotropy parameters (α 2 ) from the β A parameters extracted from our non-resonant Auger spectra. For a particular Auger transition, the electron kinetic energy measured in the resonantly excited spectrum is higher than that in the directly ionized spectrum, due to the screening provided by the electron promoted into the σ* orbital. The interpretation of the F KVV Auger band in XeF 2 has been discussed in relation to previously published one-site populations of the doubly charged ions (XeF 2 2+ ). Here, the experimental results show that the ionization energies of the doubly charged states predominantly populated in the decay of a vacancy in the F 1s orbital in XeF 2 tend to be higher than those populated in the decay of a vacancy in the Xe 4d level in XeF 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Effect of f -element complexation on the radiolysis of 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP])

A systematic study of the impact on the chemical reactivity of the oxidising n-dodecane radical cation (RH˙ + ) with f-element complexed 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP]) has been undertaken utilizing time-resolved electron pulse radiolysis/transient absorption spectroscopy and high-level quantum mechanical calculations. Lanthanide ion complexed species, [Ln((HEH[EHP]) 2 ) 3 ], exhibited vastly increased reactivity (over 10× faster) in comparison to the non-complexed ligand in n-dodecane solvent, whose rate coefficient was k = (4.66 ± 0.22) × 10 9 M -1 s -1 . Similar reactivity enhancement was also observed for the corresponding americium ion complex, k = (5.58 ± 0.30) × 10 10 M -1 s -1 . The vastly increased reactivity of these f-element complexes was not due to simple increased diffusion-control of these reactions; rather, enhanced hole transfer mechanisms for the complexes were calculated to become energetically more favourable. Interestingly, the observed reactivity trend with lanthanide ion size was not linear; instead, the rate coefficients showed an initial increase (Lu to Yb) followed by a decrease (Tm to Ho), followed by another increase (Dy to La). This behaviour was excellently predicted by the calculated reaction volumes of these complexes. In conclusion, complementary cobalt-60 gamma irradiations for select lanthanide complexes demonstrated that the measured kinetic differences translated to increased ligand degradation at steady-state timescales, affording ~38% increase in ligand loss of a 1:1 [La((HEH[EHP]) 2 ) 3 ]: HEH[EHP] ratio system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Determination of single-crystal elastic moduli of Li RE F 4 ( RE =Y, Gd, and Tb) by resonant ultrasound spectroscopy

The tetragonal fluoro-scheelite Li RE F 4 compounds (RE = rare earth) have been shown to exhibit a variety of useful optical and magnetic properties. While LiYF 4 has been widely studied, many of the fundamental thermodynamic properties of other members of this family remain unknown. Here, we report the complete elastic tensors (C ij ) of single-crystalline LiYF 4 , LiTbF 4 , and LiGdF 4 using resonant ultrasound spectroscopy and density functional theory (DFT). Here we compare the results for LiYF 4 with prior experimental results using time-of-flight ultrasound methods. This is the first report, however, of the experimental elastic tensors of LiTbF 4 and LiGdF 4 . The present results point to a softening of the elastic moduli of the Li RE F 4 system when Y is replaced by the larger ionic radius of Tb or Gd. Furthermore, we find that just 0.3% doping with Nd on the Y site also leads to a slight softening of the moduli. The variation of the elastic moduli as a function of temperature up to 216°C was also measured. A nearly linear softening of all seven independent elastic moduli was observed with increasing temperature. Phonon dispersions and phonon density of states obtained by DFT support the experimental finding of a significantly higher sound velocity due to lighter Y atoms in LiYF 4 , as compared to heavier LiTbF 4 and LiGdF 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Monotonic multi-state quantum f -divergences

We use the Tomita–Takesaki modular theory and the Kubo–Ando operator mean to write down a large class of multi-state quantum f-divergences and prove that they satisfy the data processing inequality. For two states, this class includes the (α, z)-Rényi divergences, the f-divergences of Petz, and the Rényi Belavkin-Staszewski relative entropy as special cases. The method used is the interpolation theory of non-commutative Lωp spaces, and the result applies to general von Neumann algebras, including the local algebra of quantum field theory. We conjecture that these multi-state Rényi divergences have operational interpretations in terms of the optimal error probabilities in asymmetric multi-state quantum state discrimination.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Structural complexity in the f -block: small deviations of the complexation of lanthanides by O,Oʹ -diethylmonothiophosphate

Dithiophosphinic acids undergo radiolytic degradation during the extraction of actinides in used nuclear fuel. These will degrade into monothiophosphinic acids and then to phosphinic acids. To elucidate how the complexes that are formed during these radioactive separations change as the ligand degrades, the mixed donor ligand O,O′- diethylmonothiophosphate is chosen as an analog for the monothiophosphinic intermediate. Herein, the monothiophosphate complexes Ln 2 (OPS(OEt) 2 ) 6 (H 2 O) 8 (Ln = La) (La 2 L 6 H 2 O), Ln 2 (OPS(OEt) 2 ) 6 (EtOH) 4 (Ln = La) (La 2 L 6 EtOH), K 2 [Ln(OPS(OEt) 2 ) 5 (H 2 O) 2 ]·H 2 O·CH 2 Cl 2 , (Ln = Ce) (CeL 5 -α), K 2 [Ln(OPS(OEt) 2 ) 5 (H 2 O) 2 ]·H 2 O·CH 2 Cl 2 , (Ln = Pr) (PrL 5 -β), K[Ln(OPS(OEt) 2 ) 4 (H 2 O) 3 ], (Ln = Pr, Sm-Er) (ML 4 ), and K 3 [Ln(OPS(OEt) 2 ) 6 ], (Ln = Dy) (DyL 6 ) were synthesized and characterized using single-crystal X-ray diffraction and optical spectroscopy. Although the lanthanides contract in a nearly linear fashion, the structural changes observed as the f-block is traversed in these compounds are not necessarily a hard line but more so a blend of different structure types possible for each f-element. Furthermore, comparison of the Ln−O bond lengths shows a nearly linear contraction, but the Ln−S bond lengths do not monotonically decrease because of the hard Lewis acidity of the Ln 3+ cations.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2023

Generation and optimization of cross-sections for electron-C 4 F 7 N collisions

Abstract A complete and consistent set of electron-neutral collision cross-sections for the novel insulating gas C 4 F 7 N is reported. The set is composed of a combination of cross-sections previously reported in literature, optimized via a genetic algorithm in conjunction with a multi-term Boltzmann equation solver, and calculatedab initiousing the R-matrix code Quantemol-EC. The finalized set accurately reproduces reported macroscopic rate and transport coefficients as well as Townsend coefficients and critical electric field strengths in C 4 F 7 N and its mixtures with nitrogen, carbon dioxide, and argon.

Physics↗
DOE OSTI2024

MARS-F/K modeling of plasma response and fast ion losses due to RMP in KSTAR

Abstract The toroidal single-fluid magnetohydrodynamic (MHD) code MARS-F (Liu et al 2000 Phys. Plasmas 7 3681) and the MHD-kinetic hybrid code MARS-K (Liu et al 2008 Phys. Plasmas 15 112503) are utilized to study the plasma response to the n = 1 ( n is the toroidal mode number) resonant magnetic perturbation (RMP), applied to suppress the type-I edge localized mode (ELM) in a KSTAR discharge. Both the resistive-rotating and ideal-static plasma models identify strong screening of the resonant radial field harmonics of the applied RMP due to the plasma response, and predict a strong edge-peeling response of the plasma which is consistent with the optimal ELM control coil current configuration adopted in experiment. The RMP-induced radial displacement of the plasma, computed by the resistive-rotating plasma model, agrees reasonably well with that reconstructed from the measured data in the plasma core. Taking into account the drift kinetic response of fast ions, MARS-K hybrid modeling also finds quantitative agreement of the plasma core fluid pressure perturbation with experiment. Based on the MARS-F computed plasma response, a guiding-center orbit-tracing simulation finds about 0.3% of fast ion losses due the n = 1 RMP in the KSTAR ELM control experiment considered. Most losses are associated with counter-current fast ions located near the plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A direct test of Auger cascade induced nucleation from heavy element contamination in C 3 F 8 bubble chambers

Understanding and quantifying the gamma-induced bubble nucleation background in clean nuclear recoil detection bubble chambers is of utmost importance to bubble chamber based dark matter searches. Here, we present data confirming the hypothesis that large Auger cascades from high-Z elements such as iodine and xenon dramatically increase the response of C 3 F 8 bubble chambers to gamma rays. These tests, performed with a small calibration bubble chamber filled with C 3 F 8 +$\mathcal{O}$ (10) ppm xenon, show that the probability of bubble nucleation scales with the rate of xenon inner-shell vacancies, reaching values >10% per K-Shell vacancy for Seitz thresholds of interest to future dark matter searches in bubble chambers. We also place an upper limit on bubble nucleation probability for argon Auger events, relevant to large future bubble chambers which may contain some residual atmospheric argon after the active fluid fill.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

22 K superconductivity in Ba Fe 2 As 2 exposed to F 2

Several previous reports on undoped AEFe 2 As 2 (AE = alkaline earth metal) point to drops in resistivity indicative of possible superconductivity and some degree of Meissner effect in the magnetic susceptibility. Also, based on both resistivity and magnetic susceptibility measurements, controlled exposure to water vapor has been shown to induce superconductivity in AEFe 2 As 2 . In our study, BaFe 2 As 2 single crystals grown using the self-flux method showed a full resistive drop around 22 K and magnetic shielding, when exposed to fluorine gas postgrowth. Our measurements indicate electron (donor) doping via atomic substitution of F for As is concurrent with the observed superconductivity, which sheds light on the likely effect of exposure to water vapor in previous work. Like doping experiments (such as substitution of Co for Fe, P for As, or K for Ba) in AEFe 2 As 2 to date, the present work is consistent with suppression of the spin density wave transition coincident with the appearance of T c . In addition to answering the puzzle of superconductivity in undoped or water vapor exposed AEF 2 As 2 , our results also represent a fast (20 min exposure to 5% F in He) and reliable method suitable for inducing superconductivity in thin films of AEFe 2 As 2 . As a result, some supportive work on BaFe 2 As 2 exposed to Cl 2 is also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data-driven reevaluation of f t values in superallowed β decays

We present a comprehensive reevaluation of the ft values in superallowed nuclear β decays crucial for the precise determination of V ud and low-energy tests of the electroweak standard model. It consists of the first, fully data-driven analysis of the nuclear β decay form factor, that utilizes isospin relations to connect the nuclear charged weak distribution to the measurable charge distributions. This prescription supersedes previous shell-model estimations, and allows for a rigorous quantification of theory uncertainties in f which is absent in the existing literature. Furthermore, our new evaluation shows an overall downward shift of the central values of f at the level of 0.01%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Nonperturbative running of the tensor operator for N f = 3 QCD from the chirally rotated Schrödinger functional

We study the renormalization group (RG) running of the nonsinglet tensor operator, for N f = 3 QCD with Wilson fermions in a mixed action setup, with standard Schrödinger functional (SF) boundary conditions for sea quarks and chirally rotated Schrödinger functional ( χ SF ) boundary conditions for valence quarks. Based on a recursive finite-size scaling technique we compute nonperturbatively the tensor step-scaling function for an energy range between a hadronic scale and an electroweak scale, above which perturbation theory may be safely applied. Our result is expressed as the RG-running factor T RGI / [ T ( μ had ) ] R , where the numerator is the scale independent (renormalization group invariant—RGI) tensor operator and the denominator is its renormalized counterpart at a hadronic scale μ had = 233 ( 8 ) MeV in a given scheme. We determine the step-scaling function in four distinct renormalization schemes. We also compute the renormalization parameters of these schemes at μ had which, combined with the RG-running factor, gives the scheme-independent quantity Z T RGI ( g 0 2 ) in four schemes and for a range of bare gauge couplings in which large volume hadronic matrix element simulations are performed by the CLS consortium in N f = 2 + 1 QCD. All four results are compatible and also agree with a recent determination based on a unitary setup for Wilson quarks with Schrödinger functional boundary conditions [arXiv:2309.04314]. This provides a strong universality test. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Controlling 4 f antiferromagnetic dynamics via itinerant electronic susceptibility

Optical manipulation of magnetism holds promise for future ultrafast spintronics, especially with lanthanides and their huge, localized 4 f magnetic moments. These moments interact indirectly by spin polarizing the conduction electrons (the Ruderman-Kittel-Kasuya-Yosida exchange interaction), influenced by interatomic orbital overlap, and the conduction electron's susceptibility around the Fermi level. Here, we study this influence in a series of 4 f antiferromagnets, Gd T 2 Si 2 ( T = Co, Rh, Ir), using ultrafast resonant x-ray diffraction. We observe a twofold increase in the ultrafast intersublattice angular momentum transfer rate between the materials, originating from modifications in the conduction electron susceptibility, as confirmed by first-principles calculations. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

Decays of N ∗ and ∆ ∗ resonances into Nρ , ∆ π , and N $f$ 0 (500)

The decays of N ∗ and ∆ ∗ resonances into Nρ , ∆ π , and N $f$ 0 (500), and final states are investigated in a coupled-channel analysis of data from pion- and photoinduced reactions. Improvements in the fit quality are observed upon the inclusion of additional resonance contributions. Branching ratios for the intermediate isobars ∆(1232) π , Nρ , and N $f$ 0 (500) are reported.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

F-Hash: Feature-Based Hash Design for Time-Varying Volume Visualization via Multi-Resolution Tesseract Encoding

Interactive time-varying volume visualization is challenging due to its complex spatiotemporal features and sheer size of the dataset. Recent works transform the original discrete time-varying volumetric data into continuous Implicit Neural Representations (INR) to address the issues of compression, rendering, and super-resolution in both spatial and temporal domains. However, training the INR takes a long time to converge, especially when handling large-scale time-varying volumetric datasets. In this work, we proposed F-Hash, a novel feature-based multi-resolution Tesseract encoding architecture to greatly enhance the convergence speed compared with existing input encoding methods for modeling time-varying volumetric data. The proposed design incorporates multi-level collision-free hash functions that map dynamic 4D multi-resolution embedding grids without bucket waste, achieving high encoding capacity with compact encoding parameters. Our encoding method is agnostic to time-varying feature detection methods, making it a unified encoding solution for feature tracking and evolution visualization. Experiments show the F-Hash achieves state-of-the-art convergence speed in training various time-varying volumetric datasets for diverse features. We also proposed an adaptive ray marching algorithm to optimize the sample streaming for faster rendering of the time-varying neural representation.

deep learning↗
DOE OSTI2026

Development of a deep potential model for F and CF 2 etching of Si and SiO 2

An understanding of plasma-surface interactions at increasingly smaller scales is invaluable for the development of novel technologies and processing techniques. Molecular dynamics (MD) simulations can provide insights into atomic-scale interactions, though they are restricted by the availability of interatomic potentials. Machine learning methods, such as Deep Potential Molecular Dynamics (DeepMD), provide a systematic framework for the development of accurate and flexible ab initio-based models. In this work, we develop DeepMD models for the ion-enhanced etching of Si and SiO 2 by F and CF 2 radicals. We employ an active learning process to expand the data set on which the model is trained and demonstrate its effect on the model accuracy. The DeepMD results are compared to data from classical MD simulations and experiments. Physical sputtering yields of SiO 2 by Ar + ions show good agreement with previous simulation results using conventional interatomic potentials, though the predicted depth profiles are different. Etching yields are calculated as a function of ion energy and neutral to ion flux ratio for the Ar + ion-enhanced etching of SiO 2 and Si by F atoms, as well as for etching of SiO 2 by CF 2 radicals, showing reasonable agreement with experimental data. Finally, an ion-enhanced surface kinetic model is fitted to the DeepMD etch yields, and the fitted parameters are compared to quantities computed directly from DeepMD simulations. This study illustrates how molecular dynamics simulations using machine learning potentials can provide an accurate model of etching processes relevant to device manufacturing.

Kounis-Melas, Andreas [Princeton Univ., NJ (United↗
DOE OSTI2022

Electronic landscape of the f -electron intermetallics with the ThCr 2 Si 2 structure

Although strongly correlated f -electron systems are well known as reservoirs for quantum phenomena, a persistent challenge is to design specific states. What is often missing are simple ways to determine whether a given compound can be expected to exhibit certain behaviors and what tuning vector(s) would be useful to select the ground state. In this review, we address this question by aggregating information about Ce, Eu, Yb, and U compounds with the ThCr 2 Si 2 structure. We construct electronic/magnetic state maps that are parameterized in terms of unit cell volumes and d -shell filling, which reveals useful trends including that (i) the magnetic and nonmagnetic examples are well separated, and (ii) the crossover regions harbor the examples with exotic states. These insights are used to propose structural/chemical regions of interest in these and related materials, with the goal of accelerating discovery of the next generation of f -electron quantum materials.

42 ENGINEERING↗