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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Uniaxial tensile mechanical properties from a scratch on ultra-fine grained tungsten

We demonstrate that surface-based mechanical testing can be used to quantify a wide range of mechanical properties determined using traditional uniaxial tension experiments. These include mapping of dynamic stress–strain behaviour, which can be used as a screening tool for uniaxial tensile ductility (uniform elongation), fracture toughness (K C ), which is shown to be in good agreement with reported plane-strain K IC , as well work-hardening exponents (n), activation volumes (V) energies (Q) and strain-rate sensitivity (m) exponents as a function of temperature. Advantages of the surface-based approach are the ability to work with significantly smaller volumes and accommodate processing defects like pores, voids and cracks. These methods are applied to ultra-fine grained tungsten (average grain size of 650 nm), as it is an ideal candidate for alloy development efforts in advanced energy systems. Tungsten is a useful baseline as it exhibits a near-ambient temperature (approx. 200°C) ductile-to-brittle transition temperature (DBTT), enabling validation efforts for the proposed methods, and extraordinary material properties, including the highest melting temperature of any metal and complex temperature and strain-rate dependencies linked to transitions in dislocation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Characterization of light-induced potentials in the strong-field dissociation of O 2 +

In this work, we investigate theoretically the imprints of light-induced potentials (LIPs) on the dissociation dynamics of O 2 + molecular ions, as observable in angle-resolved fragment kinetic-energy-release (KER) spectra. Following the vibrational and rotational dynamics of the initial pump-laser-excited cationic nuclear wave packet, while accounting for the dipole coupling between the O 2 + ( a 4 Π u ) and O 2 + ( f 4 Π g ) electronic states in 800-nm 40-fs probe-laser pulses with peak intensities between 10 13 and 10 14 W / cm 2 , we calculate angle-resolved KER spectra which reveal characteristic energy- and angle-dependent fringe structures. These fringes shift downward in energy as the molecular alignment angle θ relative to the probe-pulse polarization direction increases from 0 to π / 2 . The angle-dependent shifts in the KER fringes increase for larger probe-pulse peak intensities and follow the angle and light-wave-intensity dependence of the vibrational spectrum in the associated Floquet bond-hardening well, which is a manifestation of transient O 2 + nuclear-probability trapping in the LIP during dissociation. By examining the rovibrational dynamics of the dissociating molecular cation near the light-induced conical intersection (LICI) in the cationic LIP surface at θ = π / 2 , we identify related angle-dependent structures in the KER spectra, suggesting a means for assessing the significance of LICIs in molecular dissociation pathways.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Influence of hydrogenation on the vibrational density of states of magnetocaloric LaFe 11.4 Si 1.6 H 1.6

We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe 11.4 Si 1.6 H 1.6 in terms of the vibrational (phonon) density of states (VDOS), which we determined with 57 Fe nuclear resonant inelastic x-ray scattering (NRIXS) measurements and with density functional theory (DFT) based first-principles calculations in the ferromagnetic (FM) low-temperature and paramagnetic (PM) high-temperature phase. In experiments and calculations, we observe pronounced differences in the shape of the Fe-partial VDOS between nonhydrogenated and hydrogenated samples. Furthermore, this shows that hydrogen not only shifts the temperature of the first-order phase transition, but also affects the elastic response of the Fe subsystem significantly. In turn, the anomalous redshift of the Fe VDOS, observed by going to the low-volume PM phase, survives hydrogenation. As a consequence, the change in the Fe-specific vibrational entropy ΔS lat across the phase transition has the same sign as the magnetic and electronic contribution. DFT calculations show that the same mechanism, which is a consequence of the itinerant electron metamagnetism associated with the Fe subsystem, is effective in both the hydrogenated and the hydrogen-free compounds. Although reduced by 50% as compared to the hydrogen-free system, the measured change ΔS lat of 3.2 ± 1.9)J/ kg K across the FM-to-PM transition contributes with ~35 % significantly and cooperatively to the total isothermal entropy change ΔS iso . Hydrogenation is observed to induce an overall blueshift of the Fe VDOS with respect to the H-free compound; this effect, together with the enhanced Debye temperature observed, is a fingerprint of the hardening of the Fe sublattice by hydrogen incorporation. In addition, the mean Debye velocity of sound of LaFe 11.4 Si 1.6 H 1.6 was determined from the NRIXS and the DFT data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Phonons, Q-dependent Kondo spin fluctuations, and 4f phonon resonance in YbAl 3

4f intermediate valence (IV) compounds are canonical hosts of correlated electron physics and can contribute to our understanding of the larger class of correlated electron materials. In this work, we study the prototype IV compound YbAl 3 which exhibits a nonintegral valence with a moderately heavy fermion ground state and a large Kondo temperature (T K ~500–600K). To better characterize the correlated physics of YbAl 3 , we have measured the phonon and the magnetic excitation spectra on single crystals of this material by time-of-flight inelastic neutron scattering and inelastic x-ray scattering. We have also performed theoretical calculations of the phonon spectra. We present three findings of these measurements. First, we observe that the measured phonon spectra can be described adequately by a calculation based on standard DFT+U density functional theory. The calculated energies, however, are 10% too low compared to the measured energies. This discrepancy may reflect a hardening of the phonons due to dynamic 4f correlations. Second, the low-temperature spin fluctuations on the Kondo energy scale k B T K have a momentum (Q) dependence similar to that seen recently in the IV compound CePd 3 . For that system, the Q dependence has been attributed to particle-hole excitations in a coherent itinerant 4f correlated ground state. We suggest a similar origin for the momentum dependence seen in YbAl 3 . This Q dependence disappears as the temperature is raised towards room temperature and the 4f electron band states become increasingly incoherent. Such a coherent/incoherent crossover is expected to be generic for correlated electron systems. Third, a low-temperature magnetic peak observed in the neutron scattering near 30 meV shows dispersion identical to a particular optic-phonon branch. This 4f/phonon resonance disappears for T≥150K. The phonon spectrum appears to be unaffected by the resonance. We discuss several possibilities for the origin of this unusual excitation, which may be unique to YbAl 3 . We suggest that the excitation may arise from the large amplitude beating of the light Al atoms against the heavy Yb atoms, resulting in a dynamic 4f/3p hybridization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Plasmons in two-dimensional topological insulators

Here, we analyze collective excitations in models of two-dimensional topological insulators using the random phase approximation. In a two-dimensional extension of the Su-Schrieffer-Heeger model, edge plasmonic excitations with induced charge-density distributions localized at the boundaries of the system are found in the topologically nontrivial phase, dispersing similarly as one-dimensional bulk plasmons in the conventional Su-Schrieffer-Heeger chain. For two-dimensional bulk collective modes, we reveal regimes of enhanced interband wave function correlations, leading to characteristic hardening and softening of inter- and intraband bulk plasmonic branches, respectively. In the two-dimensional Haldane Chern insulator model, chiral, unidirectional edge plasmons in nano-ribbon architectures are observed, which can be characterized by an effective Coulomb interaction cross section. Bulk collective excitations in the two-dimensional Haldane model are shown to be originated by single-particle band structure details in different topological phases.

2-dimensional systems↗
DOE OSTI2022

Electron-phonon coupling in the charge density wave state of CsV 3 Sb 5

Metallic materials with kagome lattice structure are interesting because their electronic structures can host flat bands, Dirac cones, and van Hove singularities, resulting in strong electron correlations, nontrivial band topology, charge density wave (CDW), and unconventional superconductivity. Recently, kagome lattice compounds AV 3 Sb 5 (A=K, Rb, Cs) are found to have intertwined CDW order and superconductivity. The origin of the CDW has been suggested to arise from Fermi-surface instabilities of van Hove singularity (saddle point) near the M points with weak electron-phonon coupling. In this work, we use neutron scattering experiments to demonstrate that the CDW order in CsV 3 Sb 5 is associated with static lattice distortion and a sudden hardening of the $B_{3u}$ longitudinal optical phonon mode at the Brillouin zone boundary, thus establishing that the wave vector dependent electron-phonon coupling must also play an important role in the CDW order of AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phonon dynamics in quantum spin liquid and valence bond crystal states in the barlowite family of kagome magnets

The barlowite [Cu 4 ⁢(OD) 6⁢ FBr] family of materials is characterized by antiferromagnetic spin-1/2 kagome layers and are believed to host interesting ground states of quantum magnetism. Substituting the interlayer sites with zinc ions yields Zn-barlowite (Zn 𝑥 ⁢Cu 4−𝑥 ⁢(OD) 6 ⁢FBr, 𝑥 ≈ 0.80) which is a strong candidate to have a quantum spin liquid (QSL) state. Experimentally distinguishing between valence bond crystal (VBC) and QSL states in the absence of magnetic ordering can prove challenging as both states exhibit similar average spin-spin correlations. Using high-resolution inelastic x-ray scattering with 1.4 meV energy resolution, we probe acoustic phonons in these structurally similar materials at various temperatures. Our measurements uncover robust differences possibly driven by different spin-phonon physics in VBC and QSL states, particularly at the 𝑀-point Brillouin zone boundary. Over a large 𝑇=[15,200]⁢ K temperature range, where neither material undergoes magnetic ordering nor a structural transition, we observe phonon softening in Zn-barlowite in contrast to a hardening of the same phonon in barlowite. Further, these results indicate that acoustic phonons in the barlowite system can be used to study and possibly distinguish between QSL and disordered VBC states in quantum magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Evolution of in-medium baryon-baryon scattering cross sections and stiffness of dense nuclear matter from Bayesian analyses of FOPI proton-flow excitation functions

Within a Bayesian statistical framework using a Gaussian process (GP) emulator for an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model simulator of heavy-ion reactions with momentum-independent Skyrme interactions, we infer from the proton directed and elliptical flow in mid-central Au + Au reactions, measured at beam energies from 150 to 1200 MeV/nucleon by the FOPI Collaboration, the posterior probability distribution functions (PDFs) of the in-medium baryon-baryon scattering cross section (BBSCS) modification factor 𝑋 (with respect to their free-space values) and the stiffness parameter 𝐾 of dense nuclear matter. Here, we find that the most probable value of 𝑋 evolves from around 0.7 to 1.0 as the beam energy 𝐸 beam /𝐴 increases. On the other hand, the posterior PDF⁡(𝐾) may have dual peaks having roughly the same height or extended shoulders at high 𝐾 values. More quantitatively, the posterior PDF⁡(𝐾) changes from having a major peak around 220 MeV, characterizing a soft EOS in the reaction at 𝐸 beam /𝐴 = 150 MeV, to one that peaks around 320 MeV, indicating a stiff EOS in the reactions at 𝐸 beam /𝐴 higher than about 600 MeV. The transition from soft to stiff happens in mid-central Au + Au reactions at beam energies around 250 MeV/nucleon in which 𝐾 = 220 MeV and 𝐾 = 320 MeV are approximately equally probable. Altogether, the FOPI proton-flow excitation function data indicate a gradual hardening of hot and dense nuclear matter as its density and temperature increase in reactions with higher beam energies.

nuclear matter↗
DOE OSTI2025

Impact and mitigation of polarized extragalactic foregrounds on Bayesian cosmic microwave background lensing

Future low-noise cosmic microwave background (CMB) lensing measurements from e.g., CMB-S4 will be polarization dominated, rather than temperature dominated. In this new regime, statistically optimal lensing reconstructions outperform the standard quadratic estimator, but their sensitivity to extragalactic polarized foregrounds has not been quantified. Using realistic simulations of polarized radio and infrared point sources, we show for the first time that optimal Bayesian lensing from a CMB-S4-like experiment is insensitive to the expected level of polarized extragalactic foregrounds after masking, as long as an accurate foreground power spectrum is included in the analysis. For more futuristic experiments where these foregrounds could cause a detectable bias, we propose a new method to jointly fit for lensing and the Poisson foregrounds, generalizing the bias hardening from the standard quadratic estimator to Bayesian lensing.

cosmic microwave background↗
DOE OSTI2024

Multiscale Richtmyer-Meshkov instability experiments to isolate the strain rate dependence of strength

Theoretical analysis of Richtmyer-Meshkov instability (RMI) experiments for solid strength shows that the strain rate for a given shock should be inversely proportional to the length scale of the sine wave perturbations when η 0 k , the nondimensional amplitude to wavelength ratio, is held fixed. To isolate the effect of strain rate on strength, free-surface RMI specimens of annealed copper were prepared with three perturbation regions with the same η 0 k but different length scales, characterized by the wavelength λ varying by a factor of 4.9 from 65 to 130 to 320 µ m . Three such targets with different fixed η 0 k ′ s were impacted to a shock pressure of 25 GPa, and the instability evolution was measured with photon Doppler velocimetry. Strengths estimated by comparing hydrocode simulation to the data increased from 700 to 1200 MPa as λ decreased. The different η 0 k targets exercised increasing amounts of plastic strain yet showed no evidence of strain hardening. Physical regime sensitivity analysis determined that for 320 − 65 µ m wavelength perturbations, the effective strain rates increased from 8.7 × 10 6 to 3.3 × 10 7 s − 1 , a factor of 3.8. Thus, the predicted strain rate scaling was mostly achieved but slightly suppressed by increased strength at higher rates. The RMI strength estimates were plotted against constitutive testing data on copper from the literature to show striking evidence of the strength upturn at higher strain rates. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2020

Characteristics of the Diffuse Astrophysical Electron and Tau Neutrino Flux with Six Years of IceCube High Energy Cascade Data

In this work, we report on the first measurement of the astrophysical neutrino flux using particle showers (cascades) in IceCube data from 2010-2015. Assuming standard oscillations, the astrophysical neutrinos in this dedicated cascade sample are dominated (~90%) by electron and tau flavors. The flux, observed in the sensitive energy range from 16 TeV to 2.6 PeV, is consistent with a single power-law model as expected from Fermi-type acceleration of high energy particles at astrophysical sources. We find the flux spectral index to be γ=2.53±0.07 and a flux normalization for each neutrino flavor of $\phi$ astro =1.66$_{-0.27}^{+0.25}$ at E 0 =100 TeV, in agreement with IceCube's complementary muon neutrino results and with all-neutrino flavor fit results. In the measured energy range we reject spectral indices γ≤2.28 at ≥3σ significance level. Because of high neutrino energy resolution and low atmospheric neutrino backgrounds, this analysis provides the most detailed characterization of the neutrino flux at energies below ~100 TeV compared to previous IceCube results. Results from fits assuming more complex neutrino flux models suggest a flux softening at high energies and a flux hardening at low energies (p value ≥0.06). The sizable and smooth flux measured below ~100 TeV remains a puzzle. In order to not violate the isotropic diffuse gamma-ray background as measured by the Fermi Large Area Telescope, it suggests the existence of astrophysical neutrino sources characterized by dense environments which are opaque to gamma rays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ultrafast Suppression of the Ferroelectric Instability in KTaO 3

We use an x-ray free-electron laser to study the lattice dynamics following photoexcitation with ultrafast near-UV light (wavelength 266 nm, 50 fs pulse duration) of the incipient ferroelectric potassium tantalate, KT a O 3 . By probing the lattice dynamics corresponding to multiple Brillouin zones through the x-ray diffuse scattering with pulses from the Linac Coherent Light Source (LCLS) (wavelength 1.3 Å and < 10 fs pulse duration), we observe changes in the diffuse intensity associated with a hardening of the transverse acoustic phonon branches along Γ to X and Γ to M. Using force constants from density functional theory, we fit the quasiequilibrium intensity and obtain the instantaneous lattice temperature and density of photoexcited charge carriers. Additionally, the density functional theory calculations demonstrate that photoexcitation transfers charge from oxygen 2p derived π-bonding orbitals to Ta 5d derived antibonding orbitals, further suppressing the ferroelectric instability and increasing the stability of the cubic, paraelectric structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Terahertz-Driven Local Dipolar Correlation in a Quantum Paraelectric

Light-induced ferroelectricity in quantum paraelectrics is a new avenue of achieving dynamic stabilization of hidden orders in quantum materials. In this Letter, we explore the possibility of driving a transient ferroelectric phase in the quantum paraelectric KTaO 3 via intense terahertz excitation of the soft mode. We observe a long-lived relaxation in the terahertz-driven second harmonic generation (SHG) signal that lasts up to 20 ps at 10 K, which may be attributed to light-induced ferroelectricity. Through analyzing the terahertz-induced coherent soft-mode oscillation and finding its hardening with fluence well described by a single-well potential, we demonstrate that intense terahertz pulses up to 500 kV=cm cannot drive a global ferroelectric phase in KTaO 3 . Instead, we find the unusual long-lived relaxation of the SHG signal comes from a terahertz-driven moderate dipolar correlation between the defect-induced local polar structures. We discuss the impact of our findings on current investigations of the terahertz-induced ferroelectric phase in quantum paraelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spin-Charge-Lattice Coupling across the Charge Density Wave Transition in a Kagome Lattice Antiferromagnet

Understanding spin and lattice excitations in a metallic magnetic ordered system forms the basis to unveil the magnetic and lattice exchange couplings and their interactions with itinerant electrons. Kagome lattice antiferromagnet FeGe is interesting because it displays a rare charge density wave (CDW) deep inside the antiferromagnetic ordered phase that interacts with the magnetic order. Here, we use neutron scattering to study the evolution of spin and lattice excitations across the CDW transition 𝑇 CDW in FeGe. While spin excitations below ∼100 meV can be well described by spin waves of a spin-1 Heisenberg Hamiltonian, spin excitations at higher energies are centered around the Brillouin zone boundary and extend up to ∼180 meV consistent with quasiparticle excitations across spin-polarized electron-hole Fermi surfaces. Furthermore, 𝑐-axis spin wave dispersion and Fe-Ge optical phonon modes show a clear hardening below 𝑇 CDW due to spin-charge-lattice coupling but with no evidence of a phonon Kohn anomaly. By comparing our experimental results with density functional theory calculations in absolute units, we conclude that FeGe is a Hund’s metal in the intermediate correlated regime where magnetism has contributions from both itinerant and localized electrons arising from spin polarized electronic bands near the Fermi level.

charge density waves↗
DOE OSTI2024

Capping Effects on Spin and Charge Excitations in Parent and Superconducting Nd 1-x Sr x⁢ NiO 2

Superconductivity in infinite layer nickelates Nd 1-x⁢ Sr x NiO 2 has so far been achieved only in thin films, raising questions on the role of substrates and interfaces. Given the challenges associated with their synthesis it is imperative to identify their intrinsic properties. We use resonant inelastic x-ray scattering to investigate the influence of the SrTiO 3 capping layer on the excitations of Nd 1-x ⁢Sr x⁢ NiO 2 (x =0 and 0.2). Spin excitations are observed in parent and 20% doped Nd 1-x Sr x ⁢NiO 2 regardless of capping, proving that magnetism is intrinsic to infinite-layer nickelates and appears in a significant fraction of their phase diagram. In parent and superconducting Nd 1-x Sr x ⁢NiO 2 , the spin excitations are slightly hardened in capped samples compared to the noncapped ones. Additionally, a weaker Ni-Nd charge transfer peak at ~0.6 eV suggests that the hybridization between Ni 3⁢d and Nd 5⁢d orbitals is reduced in capped samples. In conclusion, from our data, capping induces only minimal differences in Nd 1-x Sr x NiO 2 and we phenomenologically discuss these differences based on the reconstruction of the SrTiO 3 -NdNiO 2 interface and other mechanisms such as crystalline disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deformation behavior of crystalline/amorphous Al-Si nanocomposites with nanolaminate or nanofibrous microstructures

Deformation mechanisms in sputter-deposited crystalline Al/amorphous Si nanocomposites with nanolaminate or nanofibrous morphology are characterized by nanoindentation, micropillar compression testing and transmission electron microscopy (TEM). The nanofibrous composite having crystalline Al nanofibers with ~40–50 nm in length and 15–20 nm in diameter embedded in amorphous Si exhibits strain hardening to a maximum flow stress of 2.9 GPa and no shear band (SB) formation in compression up to plastic strain exceeding 24%. On the other hand, nanolaminate composite that is composed of 80 nm crystalline Al layers and 20 nm amorphous Si layers exhibits catastrophic SBs starting at plastic strains in the range of 5–10%. Cross-sectional TEM of the deformed samples reveals a high density of stacking faults and twin boundaries in Al nanofibers and no microshear bands in the nanofibrous composite, suggesting plastic deformation in amorphous Si phase and crystalline Al nanofibers. Further, molecular dynamics simulations revealed that the plastic deformation in amorphous Si phase in the cosputtered films could be favored by the decrease in flow strength of amorphous Si with increasing Al solute concentration trapped in Si.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Spectroscopic Demarcation of Emergent Photons and Spinons in a Dipolar-Octupolar Quantum Spin Liquid

The identification of fractionalized excitations in quantum spin liquids (QSLs) remains a central challenge in condensed matter physics. In dipolar-octupolar (DO) pyrochlores, such as Ce 2⁢ Zr 2 ⁢O 7 , the candidate 𝜋-flux quantum spin ice (QSI) state is predicted to host both gapless emergent photons and a continuum of spinons. However, resolving these modes at zero field is complicated by their spectral overlap and the presence of nonmagnetic scattering near zero energy. Here, in this study, we report neutron scattering experiments on Ce 2 ⁢Zr 2 ⁢O 7 under a magnetic field along the [1, 1, 1] direction. In contrast to previous unpolarized studies at zero field that relied on high-temperature subtraction, we use a same-temperature high-field subtraction protocol to isolate the photon and spinon modes. Leveraging the selective coupling of the magnetic field to the dipolar degrees of freedom, we demonstrate the spectroscopic demarcation of these excitations. We observe that weak fields (≈ 0.15 T) suppress the low-energy photon weight while leaving the high-energy spinon continuum robust, albeit hardened. Our results, supported by gauge mean-field theory and exact diagonalization calculations, provide strong evidence for the 𝜋-flux QSI state and introduce a powerful field-tuning protocol for investigating DO-QSLs.

Gao, Bin [Rice University, Houston, TX (United Sta↗
DOE OSTI2023

Deep Learning Based Workflow for Accelerated Industrial X-Ray Computed Tomography

X-ray computed tomography (XCT) is an important tool for high-resolution non-destructive characterization of additively-manufactured metal components. XCT reconstructions of metal components may have beam hardening artifacts such as cupping and streaking which makes reliable detection of flaws and defects challenging. Furthermore, traditional workflows based on using analytic reconstruction algorithms require a large number of projections for accurate characterization - leading to longer measurement times and hindering the adoption of XCT for in-line inspections. In this paper, we introduce a new workflow based on the use of two neural networks to obtain high-quality accelerated reconstructions from sparse-view XCT scans of single material metal parts. The first network, implemented using fully-connected layers, helps reduce the impact of BH in the projection data without the need of any calibration or knowledge of the component material. The second network, a convolutional neural network, maps a low-quality analytic 3D reconstruction to a high-quality reconstruction. Using experimental data, we demonstrate that our method robustly generalizes across several alloys, and for a range of sparsity levels without any need for retraining the networks thereby enabling accurate and fast industrial XCT inspections.

Rahman, Obaid↗