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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Direct determination of momentum-resolved electron transfer in the photoexcited van der Waals heterobilayer WS 2 /MoS 2

Photoinduced charge separation in transition-metal dichalcogenide heterobilayers is being explored for moiré excitons, spin-valley polarization, and quantum phases of excitons/electrons. While different momentum points can be critically involved in charge separation dynamics, little is known directly from experiments. Here we determine momentum-resolved electron dynamics in the WS 2 /MoS 2 heterobilayer using time- and angle-resolved photoemission spectroscopy. Upon photoexcitation in the $\textit{K}$ valleys, we detect electrons in $\textit{M/2}$, $\textit{M}$, and $\textit{Q}$ valleys/points on timescales as short as ~70 fs, followed by dynamic equilibration in K and Q valleys in ~400 fs. Overall, these findings reveal the essential role of phonon scattering, the coexistence of direct and indirect interlayer excitons, and constraints on spin-valley polarization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Direct time-domain determination of electron-phonon coupling strengths in chromium

In this work, we report the results of an ultrafast, direct structural measurement of optically pumped phonons in a Cr thin film using ultrashort x-ray pulses from a free-electron laser. In addition to measuring and confirming the known long-wavelength dispersion relation of Cr along a particular acoustic branch, we are able to determine the relative phase of the phonons as they are generated. The Cr sample exhibits two generation mechanisms for the phonons: the releasing of a preexisting charge density wave at higher frequencies, and the creation of an acoustic strain pulse via laser heating that dominates at lower frequencies. Furthermore, for the latter mechanism, we are able to measure the frequency dependence of the time required to generate the phonons. To explain the observed magnitude and slope of the delays, we perform first-principles simulations in the framework of density functional perturbation theory and ab initio molecular dynamics to fit anharmonic phonon models. In conclusion, these results show that the wave-vector dependence of the electron-phonon coupling is the driving mechanism behind the delay times: Phase-space limitation leads to higher times near the zone center. The absolute magnitudes of the delay times measured are found to be much shorter than the equilibrium electron-phonon coupling times we compute, indicating that the coupling strength is greatly enhanced when the electronic system is out of equilibrium with the lattice, as has been seen in bismuth and other systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Absolute crystal and magnetic chiralities in the langasite compound Ba 3 NbFe 3 Si 2 O 14 determined by polarized neutron and x-ray scattering

Here, we present a combined polarized neutron and x-ray scattering study on two enantiopure langasite single crystals aimed at the determination of their absolute structural and magnetic chiralities and the coupling between them. Our respective data sets unambiguously reveal two samples of opposite structural chirality, where the magnetic handedness is pinned by the structural one. Simple energy considerations of the magnetic exchange and single-ion anisotropy parameters reveal that it is not the Dzyaloshinskii-Moriya interaction but the local single-ion anisotropy on a triangular plaquette which plays a key role in stabilizing one of the two magnetic helices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Experimental determination of the critical spin-glass correlation length in single-crystal CuMn

Using high resolution SQUID magnetometry we have made detailed measurements of the waiting time effect of the Thermoremanent Magnetization (TRM) decays on a single crystal CuMn(6%) spin glass sample near T g . In this study, we have systematically mapped the rapid decrease of the characteristic timescale tw eff , approaching T g from below, for waiting times ranging from 100 s to 100000 s. Using tw eff to determine the length scale of the growth of correlations during the waiting time, ξ TRM , (observed in both numerical studies and experiment), we observe both growth of ξ TRM in the spin glass phase and then a rapid reduction very close to T g . We interpret this reduction in ξ TRM , for all waiting times, as being governed by the critical correlation length scale ξ crit = a(T - T c ) -v .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Determination of rutile transition metal oxide (110) surface terminations by scanning tunneling microscopy contrast reversal

The surfaces of rutile transition-metal oxides (TMO 2 ) are widely investigated for catalysis, photoelectrochemical solar cells, memristors, and supercapacitors, but their structures have remained controversial. Here we employ density functional theory to predict that a universal behavior of metallic TMO 2 surfaces, i.e., the stoichiometric TMO 2 surfaces, exhibit a contrast reversal in simulated scanning tunneling microscopy (STM) images at different scanning biases. The predictions are verified by experimental STM imaging of RuO 2 (110) surfaces and this feature is shown to enable accurate determinations of the TMO 2 (110) surface structures under various conditions. This research provides different insights into the electronic properties of TMO 2 (110) surfaces and offers an effective method to directly map the surface structure and point defects using bias-dependent STM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Sign-free determinant quantum Monte Carlo study of excitonic density orders in a two-orbital Hubbard-Kanamori model

While excitonic instabilities in multiorbital systems recently have come under scrutiny in a variety of transition-metal compounds, understanding emergence of these instabilities from strong electronic interactions has remained a challenge. In this work, we present a sign-problem-free determinant quantum Monte Carlo study of excitonic density orders in a half-filled two-orbital Hubbard-Kanamori model with broken orbital degeneracy, which accounts for the role of Hund's coupling in transition-metal compounds. For strong inverted (negative) Hund's exchange, we find numerical evidence for the emergence of excitonic density order, with competition between anti-ferro-orbital order and Q = (π, π) excitonic density order as a function of orbital splitting and Hund's coupling. While inverted Hund's coupling stabilizes a spin-singlet excitonic density phase for weak orbital splitting, positive Hund's coupling favors a spin-triplet excitonic density phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

X-ray diffraction measurements and pressure determination in nanosecond compression of solids up to 600 GPa

X-ray diffraction measurements under laser-driven dynamic compression now allow us to investigate the atomic structure of matter at TPa pressures and thousands of degree temperatures with broad implications for condensed matter physics, planetary science and astronomy. Furthermore, pressure determination in these experiments often relies on velocimetry measurements coupled with modeling that requires accurate knowledge of the optical and thermo-mechanical properties of a window material, resulting in significant systematic uncertainty. Here we demonstrate different approach applicable to X-ray diffraction experiments under quasi-isentropic ramp-compression based on the use of in-situ pressure calibrants, similar to the methods often adopted in static-compression experiments with diamond anvil cells. Focusing on experiments using a diamond window, we discuss challenges and mitigation strategies for the novel approach. Our study, in addition to providing new structural information of 5 metals up to hundreds of GPa, provides validation to the currently used methods based on time-resolved measurement of the diamond free-surface velocity, and reveals that the use of in-situ calibrants enables a factor of four reduction in the pressure uncertainty in these experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Efficient core-excited state orbital perspective on calculating x-ray absorption transitions in determinant framework

X-ray absorption spectroscopy (XAS) is an explicit probe of the unoccupied electronic structure of materials and an invaluable tool for fingerprinting various electronic properties and phenomena. Computational methods capable of simulating and analyzing such spectra are therefore in high demand for complementing experimental results and for extracting valuable insights therefrom. In particular, a recently proposed first-principles approach titled many-body XAS (MBXAS), which approximates the final (initial) state as a Slater determinant constructed from Kohn-Sham (KS) orbitals optimized in the absence (presence) of the relevant core electron has shown promising prospects in evaluating the transition amplitudes. In this article, we show that the MBXAS approach can be rederived using a transition operator expressed entirely in the basis of core-excited state KS orbitals and that this reformulation offers substantial practical and conceptual advantages. In addition to circumventing previous issues of convergence with respect to the number of unoccupied ground-state orbitals, the aforementioned representation reduces the computational expense by rendering the calculation of such orbitals unnecessary altogether. Furthermore, the reformulated approach also provides a direct pathway for comparing the many-body approximation with the so-called single-particle treatment and indicates the relative importance in observed XAS intensity of the relaxation of the valence occupied subspace induced by the core excitation. Finally, using the core-excited state basis, we define auxiliary orbitals for x-ray absorption and demonstrate their utility in explaining the spectral intensity by contrasting them with single-particle approximations to the excited state.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Comparative determinant quantum Monte Carlo study of the acoustic and optical variants of the Su-Schrieffer-Heeger model

We compare the acoustic Su–Schrieffer–Heeger (SSH) model with two of its optical variants where the phonons are defined on either on the sites or bonds of the system. First, we discuss how to make fair comparisons between these models in any dimension by ensuring their dimensionless coupling λ and relevant phonon energies are the same. We then use determinant quantum Monte Carlo to perform nonperturbative and sign-problem-free simulations of all three models on one-dimensional chains at and away from half-filling. By comparing the results obtained from each model, we demonstrate that the optical and acoustic models produce near identical results within error bars for suitably chosen phonon energies and λ at half-filling. In contrast, the bond model has quantitatively different behavior due to its coupling to the q = 0 phonon mode. These differences also manifest in the total length of the chain, which shrinks for the bond model but not for the acoustic and optical models when λ ≠ 0. Furthermore, our results have important implications for quantum Monte Carlo modeling of SSH-like interactions, where these models are sometimes regarded as being interchangeable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Experimental determination of energy-level structures of diamond silicon-vacancy centers in off-axis magnetic fields

Here, we report the development of an experimental approach to efficiently determine the energy level structure of an individual silicon vacancy (SiV) center in a magnetic field along an arbitrary direction. This approach uses two coupling rates (one each for the ground and the excited states) to characterize the combined effects of static strain and dynamic Jahn-Teller coupling and exploits the fact that orbital Zeeman effects vanish when the magnetic field is normal to the SiV axis. With an analytical expression for the energy level structure of the SiV under a transverse magnetic field, the two coupling rates can be directly derived from two measurements: one on the frequency separation between two spin-conserved transitions and the other on the coherent population trapping resonance of the SiV ground spin states. A detailed comparison between the numerical calculation and the experimental result on the dependence of the spin-conserved splitting on both the amplitude and direction of the magnetic field further reveals unequal orbital magnetic coupling for the ground and excited states, indicating that unequal orbital quenching factors are needed for an accurate description of the SiV energy level structure in a magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Indirect determination of neutron-capture cross sections for Sm isotopes

Neutron-capture cross sections in the energy range of 0.01–10 MeV for Sm 146 , 148 , 150 , 152 nuclei were calculated using the γ -ray strength and level density functions extracted from the Oslo-type experiments. The uncertainties in the cross-section values were determined using a Monte Carlo method. For the Sm 148 , 150 , 152 isotopes, the calculated cross sections are in a good agreement with the existing experimental data and for the Sm 146 nucleus, an experimental ( n , γ ) cross section is reported for the first time. The results are compared with the ENDF, EAF, and TENDL evaluations. Maxwellian-averaged cross sections were also calculated using the same input γ SF and LD functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Intensity of a weak 519-keV γ ray following β decay of the superallowed emitter 34 Ar determined via the 33 S(p,γ) 34 Cl reaction

The predominant branch in the β decay of 34 Ar is the superallowed 0 + → 0 + transition to the ground state of 34 Cl. To determine its important branching ratio one must first establish the ratios for the competing Gamow-Teller branches based on the measured intensities of γ rays subsequently emitted from the excited states they populate in 34 Cl. The strongest of these branches populates the 1 + state at 666 keV in 34 Cl, which has three possible γ-decay paths. Here, we report here a measurement of the decay of this state, which we populated via resonant proton capture in the reaction 33 S(p,γ) 34 Cl. We find that the intensity of the 519-keV γ-ray path is 1.46(19)% relative to that of the 666-keV path. This result is critical to new precise measurements of the superallowed decay of 34 Ar.

20 ≤ A ≤ 38↗
DOE OSTI2021

Application of machine learning in the determination of impact parameter in the 132 Sn+ 124 Sn system

Here, 132 Sn + 124 Sn collisions at a beam energy of 270 MeV/nucleon were performed at the Radioactive Isotope Beam Factory (RIBF) in RIKEN to investigate the nuclear equation of state. Reconstructing the impact parameter is one of the important tasks in the experiment as it relates to many observable. In this work, we employ three commonly used algorithms in machine learning, the artificial neural network (ANN), the convolutional neural network (CNN), and the light gradient boosting machine (LightGBM), to determine the impact parameter by analyzing either the charged particle spectra or several features simulated with events from the ultrarelativistic quantum molecular dynamics (UrQMD) model. To closely imitate experimental data and investigate the generalizability of the trained machine learning algorithms, incompressibility of nuclear equation of state and the in-medium nucleon-nucleon cross sections are varied in the UrQMD model to generate the training data. The mean absolute error Δb between the true and the predicted impact parameter is smaller than 0.45 fm if training and testing sets are sampled from the UrQMD model with the same parameter set. However, if training and testing sets are sampled with different parameter sets, Δb would increase to 0.8 fm. The generalizability of the trained machine learning algorithms suggests that these machine learning algorithms can be used reliably to reconstruct the impact parameter in experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Determining the 9 $\mathrm{Be}$($n, γ$) 10 $\mathrm{Be}$ integral cross section at fission neutron energies

The 9 B neutron capture cross section has significant implications for Be materials in the nuclear industry as well as the α process in stellar nucleosynthesis. While the cross section is well constrained at thermal neutron energies, there is a lack of experimental data at higher neutron energies, and the evaluated nuclear data libraries can differ by up to two orders of magnitude. We calculate the 9 Be(n, γ) 10 Be integral cross section at fission neutron energies in an effort to resolve disagreements amongst the nuclear data libraries. Foil irradiation experiments were performed using the Flattop critical assembly at the National Criticality Experiments Research Center with either the highly enriched U or Pu cores, with target foil stacks placed at multiple locations to exploit different neutron energy profiles. Accelerator mass spectrometry was used to measure the 10 Be/ 9 Be ratio in irradiated Be foils, while all other activation products were quantified through gamma spectrometry. The experiments were simulated using the Monte Carlo N-Particle radiation transport code and combined with experimental results to determine the total neutron fluence, while the staysl-pnnl suite and fispact-ii code were used to validate the model and assess the systematic uncertainty. The new 9 Be(n, γ) 10 Be integral cross sections calculated in this work are 26.5 ± 2.2µb at 0.59 ± 0.07 MeV, 24 ± 3 µb at 0.98 ± 0.14 MeV, 21.7 ± 1.3 µb at 1.26 ± 0.11 MeV, 21.8 ± 1.4 µb at 1.32 ± 0.11 MeV, and 18.6 ± 1.1 µb at 1.46 ± 0.13 MeV. These results do not agree with integral cross sections from any of the nuclear data library evaluations. Discrepancies between the new integral cross sections reported here and the nuclear data libraries suggest a more complex cross-section structure in the MeV range which allows for more resonance contributions, and more work is needed to further constrain the evaluated cross sections.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Determination of the argon spectral function from ( e , e ' p ) data

The E12-14-012 experiment, performed in Jefferson Lab Hall A, has measured the $(e, e'p)$ cross section in parallel kinematics using a natural argon target. Here, we report the full results of the analysis of the data set corresponding to beam energy 2.222 GeV, and spanning the missing momentum and missing energy range $15 \lesssim p_m \lesssim 300$ MeV/c and $12 \lesssim E_m \lesssim 80$ MeV. The reduced cross section, determined as a function of $p_m$ and $E_m$ with $\approx$4\% accuracy, has been fitted using the results of Monte Carlo simulations involving a model spectral function and including the effects of final state interactions. The overall agreement between data and simulations turns out to be quite satisfactory ($\chi^2$/n.d.o.f.=1.9). Furthermore, the resulting spectral function will provide valuable new information, needed for the interpretation of neutrino interactions in liquid argon detectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Determination of short- and long-distance contributions in B 0 → K * 0 μ + μ − decays

An amplitude analysis of the B 0 → K * 0 μ + μ − decay is presented. The analysis is based on data collected by the LHCb experiment from proton-proton collisions at s = 7 , 8 and 13 TeV, corresponding to an integrated luminosity of 4.7 fb − 1 . For the first time, Wilson coefficients and nonlocal hadronic contributions are accessed directly from the unbinned data, where the latter are parametrized as a function of q 2 with a polynomial expansion. Wilson coefficients and nonlocal hadronic parameters are determined under two alternative hypotheses: the first relies on experimental information alone, while the second one includes information from theoretical predictions for the nonlocal contributions. Both models obtain similar results for the parameters of interest. The overall level of compatibility with the Standard Model is evaluated to be between 1.8 and 1.9 standard deviations when looking at the C 9 Wilson coefficient alone, and between 1.3 and 1.4 standard deviations when considering the full set of C 9 , C 10 , C 9 ′ and C 10 ′ Wilson coefficients. The ranges reflect the theoretical assumptions made in the analysis. © 2024 CERN, for the LHCb Collaboration 2024 CERN

Aaij, R. (ORCID:0000000305331952)↗
DOE OSTI2024

Global fit of electron and neutrino elastic scattering data to determine the strange quark contribution to the vector and axial form factors of the nucleon

We present a global fit of neutral-current elastic (NCE) neutrino-scattering data and parity-violating electron-scattering (PVES) data with the goal of determining the strange quark contribution to the vector and axial form factors of the proton. Previous fits of this form included data from a variety of PVES experiments (PVA4, HAPPEx, G0, SAMPLE) and the NCE neutrino and anti-neutrino data from BNL E734. These fits did not constrain the strangeness contribution to the axial form factor G A s ( Q 2 ) at low Q 2 very well because there was no NCE data for Q 2 < 0.45 GeV 2 . Our new fit includes for the first time MiniBooNE NCE data from both neutrino and antineutrino scattering; this experiment used a hydrocarbon target and so a model of the neutrino interaction with the carbon nucleus was required. Three different nuclear models have been employed: a relativistic Fermi gas model, the superscaling approximation model, and a spectral function model. We find a tremendous improvement in the constraint of G A s ( Q 2 ) at low Q 2 compared to previous work, although more data is needed from NCE measurements that focus on exclusive single-proton final states, for example from MicroBooNE. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Fermion determinants on a quantum computer

We present a quantum algorithm to compute the logarithm of the determinant of the fermion matrix, assuming access to a classical lattice gauge field configuration. The algorithm uses the quantum eigenvalue transform, and quantum mean estimation, giving a query complexity that scales like O ( V log ( V ) ) in the matrix dimension V . Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗