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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Diffusion Behavior of Oversized Fission Products in bcc Fe Cladding: A First-Principles Study

Fuel-Cladding Chemical Interaction (FCCI) poses significant challenges in nuclear reactors, where fission products from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of oversized fission products, Pr, Nd, Ce, and La, within bcc Fe cladding using density functional theory (DFT), nudged elastic band (NEB) method, and self-consistent mean field (SCMF) theory. Our results reveal significant long-range vacancy binding energies, particularly up to the 6th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The NEB calculations indicate significant high barriers for the dissociation of 1nn vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products was derived in Arrhenius form. The significant trapping effect of vacancies by a very dilute amount of fission products reduces vacancy mobility, leading to an oversaturation of point defects, void nucleation, and swelling. These are critical issues for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. This study provides essential insights for developing advanced cladding materials and design strategies to mitigate FCCI, ultimately enhancing nuclear reactor safety and performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Isospin composition of fission barriers

We employ a microscopic method to study how isospin affects the fission potential of 240 Pu. Our approach uses constrained Hartree-Fock theory (CHF) which allows us to separately investigate the isoscalar and isovector properties of the nuclear energy density functional (EDF). By analyzing the isoscalar and isovector components of the EDF along the fission path we can assess the isovector contribution to fission barriers. Here, we study this effect for the fully adiabatic path to scission. The isovector component of the fission potential is found to increase in magnitude as the nucleus evolves towards scission, exemplifying the importance of stringent constraints on the isovector sector of the nuclear EDF for reliable predictions of fission properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Attosecond photoionization delays in the vicinity of molecular Feshbach resonances

Temporal delays extracted from photoionization phases are currently determined with attosecond resolution by using interferometric methods. Such methods require special care when photoionization occurs near Feshbach resonances due to the interference between direct ionization and autoionization. Although theory can accurately handle these interferences in atoms, in molecules, it has to face an additional, so far insurmountable problem: Autoionization is slow, and nuclei move substantially while it happens, i.e., electronic and nuclear motions are coupled. Here, we present a theoretical framework to account for this effect and apply it to evaluate time-resolved and vibrationally resolved photoelectron spectra and photoionization phases of N 2 irradiated by a combination of an extreme ultraviolet (XUV) attosecond pulse train and an infrared pulse. We show that Feshbach resonances lead to unusual non–Franck-Condon vibrational progressions and to ionization phases that strongly vary with photoelectron energy irrespective of the vibrational state of the remaining molecular cation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

First observation of increased DT yield over prediction due to addition of hydrogen

Here, in a number of reported instances, implosions utilizing fuel mixtures have resulted in anomalously low fusion yields below those predicted by radiation-hydrodynamics simulations. Inter-species ion diffusion has been suggested as a possible cause of the observed yield degradation in fuel mixture implosions. An experimental platform utilizing hydro-equivalent deuterium–tritium (DT), deuterium–tritium–hydrogen (DTH), and deuterium-tritium-helium3 (DT 3 He) capsule implosions was developed to determine whether the inter-species ion diffusion theory may describe the resulting fuel mixture implosion behavior. The implosion experiments were performed at the Omega laser facility. X-ray images and shell areal density diagnostics results show that the hydro-equivalent three capsules (DT, DTH, and DT 3 He) have similar compression behavior. However, nuclear yield deviation was observed from the scaling determined using a fusion yield formula. In the DT 3 He mixture, a reduced yield of a factor of 0.65 ± 0.13 was observed, which is similar to a yield reduction observed in D 3 He mixture by Rygg et al. (i.e., Rygg effect). In contrast, in the DTH mixture, a factor of 1.17 ±0.15 yield increase was observed, which we named the inverse Rygg effect. The yield increase observed in the DTH mixture is consistent with the inter-species ion diffusion theory where lighter H diffuses away from the core and concentrated DT in the core produces higher yield. An inter-species ion diffusion model, the Zimmerman–Paquette–Kagan–Zhdanov model, implemented in a Lagrangian radiation-hydrodynamics fluid code, was also used to analyze the present data, without the need to assume hydrodynamic equivalence of the capsules, but it does not completely explain the DTH or DT 3 He capsules although its effects are in the correct direction. Simulation-based Bayesian inference was used in the latter analysis to quantify the uncertainty in the numerical simulations. The simulation-based analysis resulted in an inferred Rygg-effect yield decrease factor of 0.91 ± 0.02 for the DT 3 He mixture, and an inferred inverse-Rygg yield increase factor of 1.21 ± 0.04 for the DTH mixture, based on simulations ignoring ion diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Energy density functional and sensitivity of energies of giant resonances to bulk nuclear matter properties

The development of a modern and more realistic nuclear energy density functional (EDF) for accurate predictions of properties of nuclei is the subject of enhanced activity, since it is very important for the study of properties of nuclear matter (NM), giant resonances and, in particular, of properties of rare nuclei with unusual neutron-to-proton ratios. Here, we provide a short review of the current status of the nuclear EDF and the theoretical results obtained for properties of nuclei and nuclear matter. We will first describe a method for determining the parameters of the EDF, associated with the Skyrme type effective interaction, by carrying out a Hartree-Fock based fit to extensive set of data of ground state properties and constraints. Next we will describe the fully self-consistent Hartree-Fock (HF) based random-phase-approximation (RPA) theory for calculating the strength functions S(E) and centroid energies E CEN of giant resonances and the folding model (FM) distorted wave Вorn approximation (DWBA) to calculate the excitation cross section of giant resonances by α scattering. Then we will provide results for: (i) the Skyrme parameters of the KDE0v1 EDF; (ii) consequences of violation of self-consistently in HF-based RPA; (iii) FM-DWBA calculation of excitation cross section; (iv) values of the E CEN of isoscalar and isovector giant resonances of multipolarities L=0–3 for a wide range of spherical nuclei, using 33 EDFs associated with standard form of the Skyrme type interactions, commonly employed in the literature; and (v) the sensitivities E CEN of the giant resonances to bulk properties of NM. We also determine constraints on NM properties, such as the incompressibility coefficient and effective mass, by comparing with experimental data on E CEN of giant resonances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Leveraging differentiable programming in the inverse problem of neutron stars

Neutron stars (NSs) probe the high-density regime of the nuclear equation of state (EOS). However, inferring the EOS from observations of NSs is a computationally challenging task. Here, in this work, we efficiently solve this inverse problem by leveraging differential programming in two ways. First, we enable full Bayesian inference in under one hour of wall time on a GPU by using gradient-based samplers, without requiring pretrained machine learning emulators. Moreover, we demonstrate efficient scaling to high-dimensional parameter spaces. Second, we introduce a novel gradient-based optimization scheme that recovers the EOS of a given NS mass-radius curve. We demonstrate how our framework can reveal consistencies or tensions between nuclear physics and astrophysics. First, we show how the breakdown density of a metamodel description of the EOS can be determined from NS observations. Second, we demonstrate how degeneracies in EOS modeling using nuclear empirical parameters can influence the inverse problem during gradient-based optimization. Looking ahead, our approach opens up new theoretical studies of the relation between NS properties and the EOS, while effectively tackling the data analysis challenges brought by future detectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

TMD factorisation for diffractive jets in photon-nucleus interactions

Abstract Using the colour dipole picture and the colour glass condensate effective theory, we study the diffractive production of two or three jets via coherent photon-nucleus interactions at high energy. We consider the hard regime where the photon virtuality and/or the transverse momenta of the produced jets are much larger than the saturation momentumQ s of the nuclear target. We show that, despite this hardness, the leading-twist contributions are controlled by relatively large parton configurations, with transverse sizesR~ 1/Q s , which undergo strong scattering and probe gluon saturation. We demonstrate that these leading-twist contributions admit transverse-momentum dependent (TMD) factorisation, in terms of quark and gluon diffractive TMD distribution functions, for which we obtain explicit expressions from first principles. We go beyond our previous work by evaluating the contributions involving the quark diffractive distributions and by establishing that their DGLAP evolution emerges via controlled calculations within the colour dipole picture. We find the same expression for the quark diffractive TMD in two different processes (semi-inclusive diffraction and the diffractive production of quark-gluon dijets), thus demonstrating its universality.

Physics↗
DOE OSTI2025

Ab-initio nucleon-nucleon correlations and their impact on high energy 16 O+ 16 O collisions

Investigating nucleon-nucleon correlations inherent to the strong nuclear force is one of the core goals in nuclear physics research. We showcase the unique opportunities offered by collisions of 16 O nuclei at high-energy facilities to reveal detailed many-body properties of the nuclear ground state. We interface existing knowledge about the geometry of 16 O coming from ab-initio calculations of nuclear structure with transport simulations of high-energy 16 O+ 16 O collisions. Bulk observables in these processes, such as the elliptic flow or the fluctuations of the mean transverse momentum, are found to depend significantly on the input nuclear model and to be sensitive to realistic clustering and short-range repulsive correlations, effectively opening a new avenue to probe these features experimentally. This finding demonstrates collisions of oxygen nuclei as a tool to elucidate initial conditions of small collision systems while fostering connections with effective field theories of nuclei rooted in quantum chromodynamics (QCD).

Zhang, Chunjian [Fudan University, Shanghai (China↗
DOE OSTI2023

Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles

The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de)localization is lacking, in particular, how localized states form, the role of specific vibrations, and the relative importance of quantum and thermal nuclear fluctuations. Here, we present a first-principles study of these phenomena in solid pentacene, a prototypical molecular crystal, capturing the formation of bound excitons, exciton-phonon coupling to all orders, and phonon anharmonicity, using density functional theory, the ab initio GW-Bethe-Salpeter equation approach, finite-difference, and path integral techniques. In this study, we find that for pentacene zero-point nuclear motion causes uniformly strong localization, with thermal motion providing additional localization only for Wannier-Mott-like excitons. Anharmonic effects drive temperature-dependent localization, and, while such effects prevent the emergence of highly delocalized excitons, we explore the conditions under which these might be realized

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Inter-Oligomer Interaction Influence on Photoluminescence in Cis-Polyacetylene Semiconductor Materials

Semiconducting conjugated polymers (CPs) are pivotal in advancing organic electronics, offering tunable properties for solar cells and field-effect transistors. Here, we carry out first-principle calculations to study individual cis-polyacetylene (cis-PA) oligomers and their ensembles. The ground electronic structures are obtained using density functional theory (DFT), and excited state dynamics are explored by computing nonadiabatic couplings (NACs) between electronic and nuclear degrees of freedom. We compute the nonradiative relaxation of charge carriers and photoluminescence (PL) using the Redfield theory. Our findings show that electrons relax faster than holes. The ensemble of oligomers shows faster relaxation compared to the single oligomer. The calculated PL spectra show features from both interband and intraband transitions. The ensemble shows broader line widths, redshift of transition energies, and lower intensities compared to the single oligomer. This comparative study suggests that the dispersion forces and orbital hybridizations between chains are the leading contributors to the variation in PL. It provides insights into the fundamental behaviors of CPs and the molecular-level understanding for the design of more efficient optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Strong Proton‐Phonon Coupling Drives Fast Ion Transport in Perovskites

Conduction of protons in solids is a cooperative process propelled by phonons, with molecular details obscured by the irregular movements in the thermal bath. It is shown that substitution with Y forms an imaginary phonon mode, instrumental for the function as proton conductor and effectively lowering the activation barrier for proton transport. To untangle the interplay in the exemplary proton conductor BaSn 0.9 Y 0.1 O 3 , its crystallographic structure is determined with high resolution neutron diffractometry and its phonon density of states with density functional theory calculations, experimentally validated by element specific nuclear resonant vibration spectroscopy. Based on phonon analysis, a quantitative transport model is present, which predicts the activation energy and performance by the ratio of ionic radii. Rather than individual vibrational modes, it is the oxygen sub-lattice which exerts its momentum on the protons. The extent of this momentum transfer is governed by the ratio of ionic radii. This model extends the transition state theory by the phonon-phonon interaction and complements the previously proposed idea that lattice dynamics is decisive for proton transport and specifies which properties of the material exactly define the vibration properties.

activation barriers↗
DOE OSTI2021

Nucleon-nucleon potentials from Δ-full chiral effective-field-theory and implications

We closely investigate NN potentials based upon the Δ-full version of chiral effective-field-theory. We find that recently constructed NN potentials of this kind, which (when applied together with three-nucleon forces) were presented as predicting accurate binding energies and radii for a range of nuclei from A = 16 to A = 132 and providing accurate equations of state for nuclear matter, yield a χ 2 /datum of 60 for the reproduction of the pp data below 100 MeV laboratory energy. This χ 2 is more than three times what the Hamada-Johnston potential of the year of 1962 achieved already some 60 years ago. We perceive this historical fact as concerning in view of the current emphasis on precision. We are able to trace the very large χ 2 as well as the apparent success of the potentials in nuclear structure to unrealistic predictions for P-wave states, in which the Δ-full next-to-next-to-leading order (NNLO) potentials are off by up to 40 times the NNLO truncation errors. In fact, we show that the worse the description of the P-wave states, the better the predictions in nuclear structure. Thus, these potentials cannot be seen as the solution to the outstanding problems in current microscopic nuclear structure physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1999

A Preliminary Model for Spacecraft Propulsion Performance Analysis Based on Nuclear Gain and Subsystem Mass-Power Balances

A preliminary model for spacecraft propulsion performance analysis based on nuclear gain and subsystem mass-power balances are presented in viewgraph form. For very fast missions with straight-line trajectories, it has been shown that mission trip time is proportional to the cube root of alpha. Analysis of spacecraft power systems via a power balance and examination of gain vs. mass-power ratio has shown: 1) A minimum gain is needed to have enough power for thruster and driver operation; and 2) Increases in gain result in decreases in overall mass-power ratio, which in turn leads to greater achievable accelerations. However, subsystem mass-power ratios and efficiencies are crucial: less efficient values for these can partially offset the effect of nuclear gain. Therefore, it is of interest to monitor the progress of gain-limited subsystem technologies and it is also possible that power-limited systems with sufficiently low alpha may be competitive for such ambitious missions. Topics include Space flight requirements; Spacecraft energy gain; Control theory for performance; Mission assumptions; Round trips: Time and distance; Trip times; Vehicle acceleration; and Minimizing trip times.

Chakrabarti, Suman↗
DOE OSTI2020

Shell-model study of calcium isotopes toward their drip line

Here, we report in this paper a study in terms of the nuclear shell model about the location of the calcium isotopes drip line. The starting point is considering the realistic two-body potential derived by Entem and Machleidt within chiral perturbation theory at next-to-next-to-next-to-leading order (N 3 LO), as well as a chiral three-body force at next-to-next-to-leading order (N 2 LO) whose structure and low-energy constants are consistent with the two-body potential. Then we construct the effective single-particle energies and residual interaction needed to diagonalize the shell-model Hamiltonian. The calculated two-neutron separation energies agree nicely with experiment until 56 Ca, which is the heaviest isotope whose mass has been measured, and do not show any sign of two-neutron emission until 70 Ca . We discuss the role of the choice of the model space in determining the neutron drip line, and also the dependence of the results on the parameters of the shell-model Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

On two nucleons near unitarity with perturbative pions

We explore the impact of perturbative pions on the Unitarity Expansion in the two-nucleon S-waves of Chiral Effective Field Theory at next-to-next-to leading order (N 2 LO). Pion exchange explicitly breaks the nontrivial fixed point’s universality, i.e. invariance of S waves under both conformal and Wigner’s combined SU(4) spin–isospin transformations. On the other hand, Unitarity explicitly breaks chiral symmetry. The two seem incompatible in their respective exact-symmetry limits. χEFT with Perturbative Pions in the Unitarity Expansion resolves the apparent conflict in the Unitarity Window (phase shifts 45° ≲ δ(k) ≲ 135°), i.e. around momenta most relevant for low-energy nuclear systems. Its only LO scale is the scattering momentum; NLO adds only scattering length, effective range and non-iterated one-pion exchange (OPE); and N 2 LO only once-iterated OPE. Agreement in the 1 S 0 channel is very good.

Chiral symmetry↗
DOE OSTI2026

Enhanced antineutrino emission from 𝛽 decay in core-collapse supernovae with self-consistent weak decay rates

Nuclear weak-interaction rates are known to exert a prominent effect in the late stages of stellar collapse. Despite their importance, most studies to date on core-collapse supernovae (CCSNe) have focused primarily on the effects of electron captures, neglecting 𝛽 decay contributions. In this work, we present the first CCSNe simulation incorporating global 𝛽 decay rates from a microscopic theory. These are enabled by a large-scale evaluation of both electron capture and 𝛽 decay rates, obtained self-consistently utilizing the relativistic energy density functional theory and finite-temperature quasiparticle random-phase approximation. Including 𝛽 decay leads to a dramatic enhancement of the pre-bounce antineutrino signal as the antineutrino emissivity increases by more than two orders of magnitude and the luminosity by a factor of 50 relative to thermal emission alone, while the average antineutrino energy increases by over 1 MeV. Furthermore, it is expected that these new rates could help us constrain the model uncertainties related to weak-interaction processes, improving the prediction of antineutrino signal during the final stages of stellar death.

Beta decay↗
DOE OSTI2022

Exploring the NΛ–NΣ coupled system with high precision correlation techniques at the LHC

The interaction of Λ and Σ hyperons (Y) with nucleons (N) is strongly influenced by the coupled-channel dynamics. Due to the small mass difference of the NΛ and NΣ systems, the sizable coupling strength of the NΣ↔NΛ processes constitutes a crucial element in the determination of the NΛ interaction. In this letter we present the most precise measurements on the interaction of pΛ pairs, from zero relative momentum up to the opening of the NΣ channel. The correlation function in the relative momentum space for pΛ ⊕$\bar{p}$$\bar{Λ}$ pairs measured in high-multiplicity triggered pp collisions at $\sqrt{s}$=13 TeV at the LHC is reported. The opening of the inelastic NΣ channels is visible in the extracted correlation function as a cusp-like structure occurring at relative momentum k*=289 MeV/c. This represents the first direct experimental observation of the NΣ↔NΛ coupled channel in the pΛ system. The correlation function is compared with recent chiral effective field theory calculations, based on different strengths of the NΣ↔NΛ transition potential. A weaker coupling, as possibly supported by the present measurement, would require a more repulsive three-body NNΛ interaction for a proper description of the Λ in-medium properties, which has implications on the nuclear equation of state and for the presence of hyperons inside neutron stars.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural and dynamic properties of liquid water by training a neural network force field using first-principles molecular dynamics (FPMD) based on the strongly constrained and appropriately normed meta-generalized gradient approximation exchange-correlation approximation. The FPMD simulation based on density functional theory has become a powerful computational approach for studying a wide range of condensed phase systems. However, its large computational cost makes it difficult to incorporate NQEs in the simulation and investigate temperature dependence of various properties. To circumvent this difficulty, we use an artificial neural network model and employ the thermostatted ring polymer MD approach for studying the temperature dependence of NQEs on various properties. The NQEs generally bring the radial distribution functions closer to the experimental measurements. Translational diffusivity and rotational dynamics of water molecules are both slowed down by the NQEs. The competing inter-molecular and intra-molecular quantum effects on hydrogen bonds, as discussed by Habershon, Markland, and Manolopoulos [J. Chem. Phys. 131(2), 024501 (2019)], can explain the observed temperature dependence of the NQEs on the dynamical properties in our simulation.

Yao, Yi (ORCID:0000000299576979)↗