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At least 91 records · Page 5

Training and projecting: A reduced basis method emulator for many-body physics

Here, we present the reduced basis method as a tool for developing emulators for equations with tun able parameters within the context of the nuclear many-body problem. The method uses a basis expansion informed by a set of solutions for a few values of the model parameters and then projects the equations over a well-chosen low-dimensional subspace. We connect some of the results in the eigenvector continuation literature to the formalism of reduced basis methods and show how these methods can be applied to a broad set of problems. As we illustrate, the possible success of the formalism on such problems can be diagnosed beforehand by a principal component analysis. We apply the reduced basis method to the one-dimensional Gross-Pitaevskii equation with a harmonic trap ping potential and to nuclear density functional theory for 48 Ca, achieving speed-ups of more than x150 and x250, respectively, when compared to traditional solvers. The outstanding performance of the approach, together with its straightforward implementation, show promise for its application to the emulation of computationally demanding calculations, including uncertainty quantification.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Solid-State Calcium-Ion Diffusion in Ca 1.5 Ba 0.5 Si 5 O 3 N 6

Rechargeable batteries based on multivalent working ions are promising candidates for next-generation high-energy-density batteries. Development of these technologies, however, is largely limited by the low diffusion rate of multivalent ions in solid-state materials, thereby necessitating a better understanding of the design principles that control multivalent-ion mobility. We report Ca 1.5 Ba 0.5 Si 5 O 3 N 6 as a potential calcium solid-state conductor and investigate its Ca migration mechanism by means of ab initio computations and neutron diffraction. This compound contains partially occupied Ca sites in close proximity to each other, providing a unique mechanism for Ca migration. Nuclear density maps obtained with the maximum entropy method from neutron powder diffraction data provide strong evidence for low-energy percolating one-dimensional pathways for Ca-ion migration. Ab initio molecular dynamics simulations further support a low Ca-ion migration barrier of ~400 meV when Ca vacancies are present and reveal a unique "vacancy-adjacent"concerted ion migration mechanism. This work provides a new understanding of solid-state Ca-ion diffusion and insights into the future design of novel cation configurations that utilize the interactions between mobile ions to enable fast multivalent-ion conduction in solid-state materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

STRUCTURE AND PROPERTIES STUDY ON ENERGY MATERIALS: THERMOELECTRIC MATERIAL TETRAHEDRITE AND LITHIUM ION CONDUCTOR

Development of efficient energy materials is critical in order to ease the energy demand and reduce our dependence of fossil fuel. Thermoelectric materials are promising due to their capability of generating electrical power by recovering waste heat. The performance of thermoelectric materials is quantified by a dimensionless figure of merit zT, which depends on their properties such as electrical conductivity, Seebeck coefficient and thermal conductivity. Tetrahedrites, a copper antimony sulfosalt mineral, typified by Cu 12-x MxSb 4 S 13 , where M is a transition metal element such as Ni, Zn, Fe or Mn, have great potential for thermoelectric application due to their relatively high zT (close to 1 at 700 K), earth-abundance, environmental friendliness, favorable electrical properties, and most importantly intrinsic low lattice thermal conductivity (less than 1 W m -1 K -1 ) in wide temperature. In addition to energy recovery, reliable energy storage devices are also emerging to relieve the energy demand and improve the efficiency of consuming energy resources. Lithium-ion batteries are known to be reliable and successful electrochemical energy storage devices and appliable in various aspects, including laptops, smartphones and electrical vehicles. Lithium phosphorous oxynitride (LiPON) are widely used as thin-film solid-state electrolytes in Li-ion battery, which is the only demonstrated solid-state electrolyte that is quite stable in direct contact with Li metal at potentials from 0-5 V. However, the structure of LiPON, the effects of N doping, and the origin of its good electrochemical stability remains inconclusive. In this thesis, reliable modeling techniques accompanied with experimental tools, are applied to study the thermoelectric material tetrahedrite and the ionic conductor LiPON, in order to study their structural and dynamical properties. Accurate and efficient density-functional theory (DFT) and density-functional tight-binding (DFTB) methods, combined with molecular dynamics (MD) simulations are utilized in order to investigate the structures and properties of these energy materials. The incoherent and coherent atomic dynamics study of tetrahedrite Cu 10.5 NiZn 0.5 Sb 4 S 13 provides the origin of softening upon cooling by investigate the motion of Cu12e at different temperatures. The dynamic structure factors in the longitudinal and transverse direction will also be discussed. The Cu movement of Cu-rich tetrahedrite Cu 14 Sb 4 S 13 is revealed by Cu self-diffusivity, nuclear density map and “nudged elastic band” (NEB). Moreover, we investigate the effect of simulation cell size and basis sets on the DFT-based MD simulation results using tetrahedrite Cu1 0 Zn 2 Sb 4 S 13 thermoelectric as a model material, showing the advantage of larger cell by accessing smaller Q range. In addition, the low-temperature structural properties of Cu 12 Sb 4 S 13 is measured by neutron diffraction, which indicates that no cubic to tetragonal transition occurs at metal-semiconductor transition (MST) temperature. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and electrical thermal conductivity will also be investigated. DFTB method is implemented to study the structure and transport properties of Li 3 PO 4 and LiPON, while the exploration of N doping effect is included. Lastly, the LiPON/Li interphase will be revealed in order to study the origin of electrochemical stability.

Li, Junchao↗

Fission with Exotic Nuclei (Abbreviated Report)

Nuclear fission is a key mechanism involved in the synthesis of heavy elements in the Cosmos and is the primary explanation for the stability of superheavy elements. Nevertheless, our knowledge of fission remains extremely fragmented. Most experiments have been conducted only on a tiny number of stable actinide nuclei and are often incomplete, leading to gaps in our basic understanding of the process. For many radioactive isotopes, basic fission data such as the charge or mass distribution of the fragments is unknown. These gaps cannot always be filled by simulation alone. Common fission models contain too many free parameters and lack predictive power. In contrast, the fundamental theory of fission under development at LLNL is much more predictive, but its current computational cost is too high to be used extensively for data evaluations. A unique window of opportunity to resolve these limitations has recently opened: the U.S. nuclear science community is ramping up major experimental programs at the Facility for Rare Isotope Beams (FRIB, the DOE flagship facility in low-energy nuclear science), and techniques from machine learning have shown great potential to simplify the use of a fundamental, quantum-mechanical theory of fission. This project has two components. On the experimental side, we acquired and deployed at the HIGS facility a new dual Frisch-Grid ionization chamber to measure correlated fragment-mass, kinetic energy, and angular distributions of fission fragments from induced fission. This new device was used to perform measurements of charge, mass and total kinetic energy of fission fragments in the photofission of 238 U and eight gamma-ray beam energies between 6.2 and 13 MeV, which allowed extracting high-precision independent yields for this reaction. The device was also used to perform measurements of the same quantities in the neutron-induced fission of 234 U with monoenergetic beams of energy between 5 and 8 MeV. In parallel, we collaborated with a team at Commissariat à l’énergie atomique et aux énergies alternatives (CEA) to perform a series of measurements of fission yields in inverse kinematics for the two isotopes of 236 U and 240 Pu. The experiment took place at the Grand Accélérateur National d’Ions Lourds in France in June 2023. The deployment of the VAMOS spectrometer with a new array called PISTA allowed determining the excitation energy of the fissioning system within 1 Mega-electronvolts. The second component of the project involved using deep neural networks to build fast and reliable emulators of our current fission models. In an invited paper published in Frontier in Physics, we showed that autoencoders could successfully compress nuclear wavefunctions in nuclear density functional theory. We achieved a dimensionality reduction of the order of two orders of magnitude while keeping the error in the total energy to less than 0.01%. In a second paper submitted to Physical Review Letters in June 2023 with our collaborators at CEA, we showed that variational autoencoders can learn the collective degrees of freedom driving the fission process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Measuring neutron skin by grazing isobaric collisions

Neutron skin thickness (Δr np ) of nuclei and the inferred nuclear symmetry energy are of critical importance to nuclear physics and astrophysics. It is traditionally measured by nuclear processes with significant theoretical uncertainties. We recently proposed an indirect measurement of the Δr np by charged hadron multiplicities in central isobaric collisions at relativistic energies, which are sensitive to nuclear densities. In this Letter, we propose a direct measurement of the Δr np by using net-charge multiplicities in ultra-peripheral (grazing) collisions of those isobars, under the assumption that they are simple superimposition of nucleon-nucleon interactions. Here, we illustrate this novel approach by the TRENTO and URQMD models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Charge Radii Measurements of Exotic Tin Isotopes in the Proximity of 𝑁 =50 and 𝑁 =82

We report nuclear charge radii for the isotopes 104–134 Sn , measured using two different collinear laser spectroscopy techniques at ISOLDE-CERN. These measurements clarify the archlike trend in charge radii along the isotopic chain and reveal an odd-even staggering that is more pronounced near the 𝑁 =50 and 𝑁 =82 shell closures. The observed local trends are well described by both nuclear density functional theory and valence space in-medium similarity renormalization group calculations. Both theories predict appreciable contributions from beyond-mean-field correlations to the charge radii of the neutron-deficient tin isotopes. The models, however, fall short of reproducing the magnitude of the known 𝐵⁡(𝐸⁢2) transition probabilities, highlighting the remaining challenges in achieving a unified description of both ground-state properties and collective phenomena.

laser spectroscopy↗

Connecting GRBs from binary neutron star mergers to nuclear properties of neutron stars

The fate of the binary neutron star (NS) merger remnants hinges sensitively upon the NS equation of state and the threshold mass, M ls , that separates a long-lived from a short-lived NS remnant. The nature of the electromagnetic counterparts is also influenced by the remnant type, particularly in determining whether a gamma-ray burst from a compact binary merger (cbGRB) is of short or long duration. We propose a novel approach to probe Mls by linking it to the estimated observed ratio of long to short cbGRBs. We find that current observations broadly favor a relatively high value for this transition, M ls ≃ 1.3M TOV , for which M TOV ≲ 2.6M ⊙ , consistent with numerical simulations, as also shown here. Furthermore, our results disfavor nuclear physics scenarios that would lead to catastrophic pressure loss at a few times nuclear density and temperatures of tens of MeV, leading to a rapid gravitational collapse of binaries with total mass M ≲ 1.3M TOV . Future individual gravitational wave events with on-axis cbGRBs can further bound Mls.

79 ASTRONOMY AND ASTROPHYSICS↗

Generative deep-learning reveals collective variables of Fermionic systems

Complex processes of fermionic systems ranging from protein folding to nuclear fission often follow a low-dimensional reaction path parametrized in terms of a few collective variables. In nuclear theory, variables related to the shape of the nuclear density in a mean-field picture are key to describing the large amplitude collective motion of the neutrons and protons. Exploring the adiabatic energy landscape spanned by these degrees of freedom reveals the possible reaction channels while simulating the dynamics in this reduced space yields their respective probabilities. Unfortunately, this theoretical framework breaks down whenever the systems encounters a quantum phase transition with respect to the collective variables. Here, in this study, we introduce a novel generative deep-learning algorithm designed to build reaction paths that ensure that the many-fermion wave function stays differentiable with respect to the collective variables. This approach is applicable to any fermionic system described by a coherent state. We use the case of potential energy curves in the 16 O nucleus within the Hartree-Fock theory to illustrate its main features.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Elastic proton scattering off nonzero spin nuclei

In recent years, we constructed a microscopic optical potential (OP) for elastic nucleon-nucleus ( NA ) scattering using modern approaches based on chiral theories for the nucleon-nucleon ( NN ) interaction. The OP was derived at first order of the spectator expansion in Watson multiple scattering theory and its final expression was a folding integral between the NN t matrix and the nuclear density of the target. Two- and three-body forces are consistently included both in the target and in the projectile description. The purpose of this work is to apply our microscopic OP to nuclei characterized by a ground state of spin-parity quantum numbers J π ≠ 0 + . We extended our formalism to include the spin of the target nucleus. The full amplitudes of the NN reaction matrix are retained in the calculations starting from two- and three-body chiral forces. The microscopic OP can be applied in the energy range 100 ≤ E ≤ 350 MeV. Finally, we show a remarkable agreement with experimental data for the available observables and, simultaneously, provide reliable estimates for the theoretical uncertainties. This work paves the way toward a full microscopic approach to inelastic NA scattering, showing that the derivation of optical potentials between states with J π ≠ 0 + is completely under control.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Benchmarking intra-nuclear cascade models for neutrino scattering with relativistic optical potentials

The description of final-state interactions (FSI) in the large phase space probed in neutrino experiments poses a great challenge. In neutrino experiments, which operate under semi-inclusive conditions, cascade models are commonly used for this task, while under exclusive conditions FSI can be treated with relativistic optical potentials (ROP). We formulate conditions under which the ROP approach and cascade model can be directly compared. We feed the NEUT cascade with events from a relativistic distorted-wave impulse approximation calculation that uses the real part of an optical potential. Cuts on the missing energy of the resulting events are applied to define a set of events that can be directly compared to RDWIA calculations with the full optical potential. The NEUT cascade and ROP agree for proton kinetic energies $T_p > 150$ MeV for carbon, oxygen and calcium nuclei when a realistic nuclear density is used to introduce events in the cascade. For $T_p < 100$ MeV the ROP and NEUT cross sections differ in shape and differences in magnitude are larger than 50 %. Single transverse variables allow to distinguish different approaches to FSI, but due to a large non-QE contribution the comparison to T2K data does not give an unambiguous view of FSI. We discuss electron scattering and argue that with a cut in missing energy FSI can be studied with minimal confounding factors in e.g. $e4\nu$. The agreement of the ROP and NEUT for T2K conditions lends confidence to these models as a tool in oscillation analyses for sufficiently large nucleon kinetic energies. These results urge for caution when a cascade model is applied for small nucleon energies. The assessment of model assumptions relevant to this region are strongly encouraged. This paper provides novel constraints on cascade models from proton-nucleus scattering that can be easily applied to other neutrino event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Charge radii measurements of exotic tin isotopes in the proximity of $N=50$ and $N=82$

We report nuclear charge radii for the isotopes $^{104-134}$Sn, measured using two different collinear laser spectroscopy techniques at ISOLDE-CERN. These measurements clarify the archlike trend in charge radii along the isotopic chain and reveal an odd-even staggering that is more pronounced near the $N=50$ and $N=82$ shell closures. The observed local trends are well described by both nuclear density functional theory and valence space in-medium similarity renormalization group calculations. Both theories predict appreciable contributions from beyond-mean-field correlations to the charge radii of the neutron-deficient tin isotopes. The models fall short, however, of reproducing the magnitude of the known $B(E2)$ transition probabilities, highlighting the remaining challenges in achieving a unified description of both ground-state properties and collective phenomena.

FOS: Physical sciences↗

Impact of three-body forces on elastic nucleon-nucleus scattering observables

In a previous series of papers we investigated the domain of applicability of chiral potentials to the construction of a microscopic optical potential (OP) for elastic nucleon-nucleus scattering. The OP was derived at the first order of the spectator expansion of the Watson multiple scattering theory and its final expression was a folding integral between the nucleon-nucleon ( N N ) t matrix and the nuclear density of the target. In the calculations N N and three-nucleon ( 3 N ) chiral interactions were used for the target density and only the N N interaction for the N N t matrix. The purpose of this study is to achieve another step towards the calculation of a more consistent OP introducing the 3 N force also in the dynamic part of the OP. The full treatment of the 3 N interaction is beyond our present capabilities. Thus, here it is approximated with a density dependent N N interaction obtained after the averaging over the Fermi sphere. In practice, in our model the 3 N force acts as a medium correction of the bare N N interaction used to calculate the t matrix. Even if the 3 N force is treated in an approximate way, this method naturally extends our previous model of the OP and allows a direct comparison of our present and previous results. We consider as case studies the elastic scattering of nucleons off C 12 and O 16 . We present results for the differential cross section and the spin observables for different values of the projectile energy. From the comparison with the experimental data and with the results of our previous model we assess the importance of the 3 N interaction in the dynamic part of the OP. Conclusions: Our analysis indicates that the contribution of the 3 N force in the t matrix is small for the differential cross section and it is sizable for the spin observables, in particular, for the analyzing power. We find that the two-pion exchange term is the major contributor to the 3 N force. A chiral expansion order-by-order analysis of the scattering observables confirms the convergence of our results at the next-to-next-to-next-to-leading-order, as already established in our previous work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Suppression of diffraction in deep-inelastic scattering on nuclei and dynamical mechanism of leading twist nuclear shadowing

Abstract Using the leading twist approach (LTA) to nuclear shadowing, we calculate the ratios of diffractive and usual parton distributions for a heavy nucleus (Pb) and the proton,$$ {R}_{A/p}=\left({f}_{i/A}^{D(3)}/{f}_{i/A}\right)/\left({f}_{i/p}^{D(3)}/{f}_{i/p}\right) $$ R A / p = f i / A D 3 / f i / A / f i / p D 3 / f i / p , for coherent and summed (coherent plus quasi-elastic) nuclear deep-inelastic scattering. We find thatR A/p ≈ 0.5 − 1 for quarks as well as for the ratio of the diffractive and total cross sections$$ {\left[\left({d\sigma}_{\textrm{diff}}/{d M}_X^2\right)/{\sigma}_{\textrm{tot}}\right]}_{eA}/{\left[\left({d\sigma}_{\textrm{diff}}/{d M}_X^2\right)/{\sigma}_{\textrm{tot}}\right]}_{ep} $$ dσ diff / dM X 2 / σ tot eA / dσ diff / dM X 2 / σ tot ep andR A/p ≈ 0.5 − 1.3 for gluons in a broad range ofx, including the kinematics of the Electron-Ion Collider, which reaffirms the difference from the nuclear enhancement ofR A/p predicted in the gluon saturation framework. We demonstrate that the magnitude ofR A/p is controlled by the cross section of the interaction of hadronic fluctuations of the virtual photon with target nucleons, which explains an enhancement ofR A/p in the color dipole model and its suppression in LTA. We argue that the black disk limit corresponds toR A/p = 1 and$$ {R}_{A/p}^{\textrm{coh}} $$ R A / p coh = 0.86 for the summed and coherent scattering, respectively. Relying on an intuitive definition of the saturation scale, we show that the ratio of the saturation scales of a heavy nucleus and proton$$ {Q}_{sA}^2(b)/{Q}_{sp}^2(b)\approx 1 $$ Q sA 2 b / Q sp 2 b ≈ 1 at small impact parametersbdue to the strong leading twist nuclear shadowing and diluteness of the nuclear density.

Physics↗

What are the current limits on determination of protonation state using neutron macromolecular crystallography?

The rate of deposition of models determined by neutron diffraction, or a hybrid approach that combines X-ray and neutron diffraction, has increased in recent years. The benefit of neutron diffraction is that hydrogen atom (H) positions are detectable, allowing for the determination of protonation state and water molecule orientation. This study analyses all neutron models deposited in the Protein Data Bank to date, focusing on protonation state and properties of H (or deuterium, D) atoms as well as the details of water molecules. In particular, clashes and hydrogen bonds involving H or D atoms are investigated. As water molecules are typically the least reproducible part of a structural model, their positions in neutron models were compared to those in homologous high-resolution X-ray structures. For models determined by joint refinement against X-ray and neutron data, the water structure comparison was also carried out for models re-refined against the X-ray data alone. The homologues have generally fewer conserved water molecules where X-ray only was used and the positions of equivalent waters vary more than in the case of the hybrid X-ray model. As neutron diffraction data are generally less complete than X-ray data, the influence of neutron data completeness on nuclear density maps was also analyzed. Here, we observe and discuss systematic map quality deterioration as result of data incompleteness.

Hydrogen bond↗

Quarkyonic or baryquark matter

Here, it has been proposed that at high densities nuclear matter will consist of a Fermi sea of quarks surrounded by a small shell of confined baryon at the large momenta, so called Quarkyonic matter. In this contribution we will discuss an alternative configuration, dubbed Baryquark matter, which in a sense is a complement of Quarkyonic matter. Baryquark matter consists of a Fermi sea of confined baryons surrounded by a shell of deconfined quarks. Following Koch and Vovchenko (2023) we will show that for certain (simplified) implementations Baryquark matter is energetically favored over Quarkyonic matter. We will then briefly discuss how the inclusion of the quark structure of nucleons will lead to a configuration which resembles the picture of Quarkyonic matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Small-angle X-ray and neutron scattering

Small-angle scattering (SAS) is a technique that is able to probe the structural organization of matter and quantify its response to changes in external conditions. X-ray and neutron scattering profiles measured from bulk materials or materials deposited at surfaces arise from nanostructural inhomogeneities of electron or nuclear density. Furthermore, the analysis of SAS data from coherent scattering events provides information about the length scale distributions of material components. Samples for SAS studies may be prepared in situ or under near-native conditions and the measurements performed at various temperatures, pressures, flows, shears or stresses, and in a time-resolved fashion. In this Primer, we provide an overview of SAS, summarizing the types of instrument used, approaches for data collection and calibration, available data analysis methods, structural information that can be obtained using the method, and data depositories, standards and formats. Recent applications of SAS in structural biology and the soft-matter and hard-matter sciences are also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Floating zone crystal growth, structure, and properties of a cubic Li 5.5 La 3 Nb 1.5 Zr 0.5 O 12 garnet-type lithium-ion conductor

As a promising candidate for solid-state electrolytes in Li-ion batteries, the garnet-type Li-ion conductor series Li 5+x La 3 Nb 2-x Zr x O 12 (LLNZO) (0 ≤ x ≤ 2) exhibits high ionic conductivity at room temperature. However, no previous single-crystal growth or characterization has been reported for LLNZO compositions 0 ≤ x ≤ 1. To obtain a complete understanding of the trend in the structure–property relationship in this class of materials, we used the floating zone (FZ) method to grow a single crystal of Li 5.5 La 3 Nb 1.5 Zr 0.5 O 12 that was 4 mm in diameter and 10 mm in length. Using Laue neutron single-crystal diffraction, two distinct Li sites were observed: tetrahedral 24d and octahedral 96h sites. The maximum entropy method (MEM) based on neutron single-crystal diffraction data was used to map Li nuclear density and estimate that the bottleneck of Li transport exists between neighboring tetrahedral and octahedral sites, and that Li is delocalized between split octahedral sites. Room-temperature Li-ion conductivity in Li 5.5 La 3 Nb 1.5 Zr 0.5 O 12 measured with electrochemical impedance spectroscopy (EIS) was 1.37 × 10 -4 S cm -1 . The Li migration activation energy was estimated to be 0.50 eV from EIS and 0.47 eV from dielectric relaxation measurements. The Li-ion jump attempt rate was estimated to be 1.47 × 10 12 Hz while the time scale of successful migration is 10 -7 to 10 -6 s.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microscopic optical potentials for medium-mass isotopes derived at the first order of Watson multiple-scattering theory

We perform a first-principles calculation of optical potentials for nucleon elastic scattering off medium-mass isotopes. Fully based on a saturating chiral Hamiltonian, the optical potentials are derived by folding nuclear density distributions computed with self-consistent Green's function theory with a nucleon-nucleon t matrix computed with a consistent chiral interaction. The dependence on the folding interaction as well as the convergence of the target densities are investigated. Numerical results are presented and discussed for differential cross sections and analyzing powers, with focus on elastic proton scattering off calcium and nickel isotopes. Our optical potentials generally show a remarkable agreement with the available experimental data for laboratory energies in the range 65–200 MeV. We study the evolution of the scattering observables with increasing proton-neutron asymmetry by computing theoretical predictions of the cross section and analyzing power over the calcium and nickel isotopic chains. Published by the American Physical Society 2024

Physics↗