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At least 271 records · Page 15

Fission Product Evaluation (Quarterly Report)

The LLNL team has developed a theoretical framework to compute the fission fragment charge and mass distributions of odd-mass nuclei, which can be formed in neutron-induced reactions on even-even nuclei. For example, n+ 238 U leads to the compound nucleus 239 U which has 147 neutrons. Odd-mass and odd-odd nuclei are spin-polarized: the spin of the nucleus is not equal to 0 as in even-even nuclei (a consequence of pairing correlations) but is in fact set by a single particle. In practice, that single particle can occupy different quantum-mechanical configurations, each with different spin. This affects the deformation properties of the nucleus and, as a result, the distribution of fission fragments. These distributions require two inputs for the calculation: a potential energy surface (= the total energy of the nucleus as a function of the deformation of the nuclear shape, often parametrized with 2 degrees of freedom) and the collective inertia tensor associated with each point of the PES. In an odd-mass or odd-odd nucleus, each quantity depends on the configuration of the single particle. We computed of the order of 20 to 30 different such configurations to extract the PES for spins K=1/2, 3/2, 5/2, 7/2, and 9/2 of 239 U. We then computed the primary yields for each such PES, as shown in Fig. 1 below. These yields were weighed with the spin distribution associated with the reaction 238 U+n and the resulting distribution used as input to FREYA to compute the independent yields shown in Fig. 2. These yields are then used as inputs to the FIER code to extract the cumulative yields and compare with LLNL-LANL measurements at TUNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The role of the turbulence driving mode for the initial mass function

Turbulence is a critical ingredient for star formation, yet its role for the initial mass function (IMF) is not fully understood. Here we perform magnetohydrodynamical (MHD) simulations of star cluster formation including gravity, turbulence, magnetic fields, stellar heating, and outflow feedback to study the influence of the mode of turbulence driving on IMF. We find that simulations that employ purely compressive turbulence driving (COMP) produce a higher fraction of low-mass stars as compared to simulations that use purely solenoidal driving (SOL). The characteristic (median) mass of the sink particle (protostellar) distribution for COMP is shifted to lower masses by a factor of ∼1.5 compared to SOL. Our simulation IMFs capture the important features of the observed IMF form. We find that turbulence-regulated theories of the IMF match our simulation IMFs reasonably well in the high-mass and low-mass range, but underestimate the number of very low-mass stars, which form towards the later stages of our simulations and stop accreting due to dynamical interactions. Our simulations show that for both COMP and SOL, the multiplicity fraction is an increasing function of the primary mass, although the multiplicity fraction in COMP is higher than that of SOL for any primary mass range. We find that binary mass ratio distribution is independent of the turbulence driving mode. The average specific angular momentum of the sink particles in SOL is a factor of 2 higher than that for COMP. Overall, we conclude that the turbulence driving mode plays a significant role in shaping the IMF.

79 ASTRONOMY AND ASTROPHYSICS↗

On the collisional damping of plasma velocity space instabilities

For plasma velocity space instabilities driven by particle distributions significantly deviated from a Maxwellian, weak collisions can damp the instabilities by an amount that is significantly beyond the collisional rate itself. This is attributed to the dual role of collisions that tend to relax the plasma distribution toward a Maxwellian and to suppress the linearly perturbed distribution function. The former effect can dominate in cases where the unstable non-Maxwellian distribution is driven by collisionless transport on a timescale much shorter than that of collisions, and the growth rate of the ideal instability has a sensitive dependence on the distribution function. The whistler instability driven by electrostatically trapped electrons is used as an example to elucidate such a strong collisional damping effect of plasma velocity space instabilities, which is confirmed by first-principles kinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Kinematically enhanced interpolating operators for boosted hadrons

We propose to use interpolating operators for lattice quantum chromodynamics calculations of highly boosted pions and nucleons with kinematically enhanced ground-state overlap factors at large momentum. Because this kinematic enhancement applies to the signal but not the variance of the correlation function, these interpolating operators can achieve better signal-to-noise ratios at large momentum. We perform proof-of-principle calculations with boosted pions and nucleons using close-to-physical and larger quark masses to explore the utility of our proposal. Results for effective energies and matrix elements, as well as Lanczos ground-state energy estimators, are consistent with theoretical expectations for signal-to-noise improvement at large momenta.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Nonlinear saturation of whistler modes driven by runaway electrons

Runaway electrons exhibit kinetic instabilities with potentially beneficial consequences. The anomalous Doppler resonance between the electrons and whistler modes is a primary underlying mechanism. These instabilities require a first-principle nonlinear theoretical analysis, which would ultimately enable assessment of their impact on disruption mitigation and diagnostics, especially in ITER-relevant conditions. This paper presents recent progress in developing the required theoretical framework for isolated nonlinear resonances. By employing the generic bump-on-tail model, we predict the wave saturation levels in both near-threshold and strongly driven regimes. Remarkably, for the waves of interest, the parallel component of the wave vector dictates the parallel momentum of the resonant particles. This feature, together with the expected wave saturation level, provides a complete description of the resonance impact on the runaway electron distribution function. We show that the parametric dependence of the nonlinearly saturated mode provides a way to recover certain features of the runaway momentum distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

On the statistical theory of self-gravitating collisionless dark matter flow: Scale and redshift variation of velocity and density distributions

The statistics of velocity and density fields are crucial for cosmic structure formation and evolution. Here, this paper extends our previous work on the two-point second-order statistics for the velocity field [Phys. Fluids 35, 077105 (2023)] to one-point probability distributions for both density and velocity fields. The scale and redshift variation of density and velocity distributions are studied by a halo-based non-projection approach. First, all particles are divided into halo and out-of-halo particles so that the redshift variation can be studied via generalized kurtosis of distributions for halo and out-of-halo particles, respectively. Second, without projecting particle fields onto a structured grid, the scale variation is analyzed by identifying all particle pairs on different scales $r$. We demonstrate that: (i) Delaunay tessellation can be used to reconstruct the density field. The density correlation, spectrum, and dispersion functions were obtained, modeled, and compared with the N-body simulation; (ii) the velocity distributions are symmetric on both small and large scales and are non-symmetric with a negative skewness on intermediate scales due to the inverse energy cascade on small scales with a constant rate $\varepsilon_u$; (iii) On small scales, the even order moments of pairwise velocity $\Delta u_L$ follow a two-thirds law $\propto{(-\varepsilon_ur)}^{2/3}$, while the odd order moments follow a linear scaling $\langle(\Delta u_L)^{2n+1}\rangle=(2n+1)\langle(\Delta u_L)^{2n}\rangle\langle\Delta u_L\rangle\propto{r}$; (iv) The scale variation of the velocity distributions was studied for longitudinal velocities $u_L$ or $u_L^{'}$, pairwise velocity (velocity difference) $\Delta u_L$=$u_L^{'}$-$u_L$ and velocity sum $\Sigma u_L$=$u^{'}_L$+$u_L$. Fully developed velocity fields are never Gaussian on any scale, despite that they can initially be Gaussian; (v) On small scales, $u_L$ and $\Sigma u_L$ can be modeled by a $X$ distribution to maximize the entropy of the system. The distribution of $\Delta u_L$ can be different; (vi) On large scales, $\Delta u_L$ and $\Sigma u_L$ can be modeled by a logistic or a $X$ distribution, while $u_L$ has a different distribution; (vii) the redshift variation of the velocity distributions follows the evolution of the $X$ distribution involving a shape parameter $\alpha(z)$ decreasing with time.

79 ASTRONOMY AND ASTROPHYSICS↗

Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

A strategy is outlined for quantitatively evaluating the particle density profiles from small-angle scattering spectra of dilute solutions. The approach employs an orthonormal basis function expansion method, enabling the determination of characteristic mass distributions in self-assembled structures without the need for a specific structural model. Through computational benchmarking, the efficacy of this approach is validated by effectively reconstructing the density profile of soft-ball systems with varying fuzziness from their scattering signatures. Further, the feasibility of the method is demonstrated by fitting small-angle neutron scattering data obtained from Pluronic L64 micelles at different temperatures. This proposed approach is both simple and analytical, eliminating the requirement for a presumptive structural model in scattering analysis. The new method could therefore facilitate quantitative descriptions of complex nanoscopic structures inherent to numerous soft-matter systems using small-angle scattering techniques.

36 MATERIALS SCIENCE↗

Ultra‐Uniform Nanocrystalline Materials via Two‐Step Sintering

Abstract Nanocrystalline materials with superior properties are of great interest. Much is discussed about obtaining nanograins, but little is known about maintaining grain‐size uniformity that is critical for reliability. An especially intriguing question is whether it is possible to achieve a size distribution narrower than what Hillert theoretically predicted for normal grain growth, a possibility suggested—for growth with a higher growth exponent—by the generalized mean‐field theory of Lifshitz, Slyozov, Wagner (LSW), and Hillert but never realized in practice. Following a rationally designed two‐step sintering route, it has been made possible in bulk materials by taking advantage of the large growth exponent in the intermediate sintering stage to form a uniform microstructure despite residual porosity, and freezing the grain growth thereafter while continuing densification to reach full density. The bulk dense Al 2 O 3 ceramic thus obtained has an average grain size of 34 nm and a size distribution much narrower than Hillert's prediction. Bulk Al 2 O 3 with a grain‐size distribution narrower than the particle‐size distribution of starting powders is also demonstrated, as are highly uniform bulk engineering metals (refractory Mo and W‐Re alloy) and complex functional ceramics (BaTiO 3 ‐based alloys with superior dielectric strength and energy capacity).

Dong, Yanhao↗

Principal Component Analysis of azimuthal flow in intermediate-energy heavy-ion reactions

Principal Component Analysis (PCA) via Singular Value Decomposition (SVD) of large datasets is an adaptive exploratory method to uncover natural patterns underlying the data. Several recent applications of the PCA-SVD to event-by-event single-particle azimuthal angle distribution matrices in ultra-relativistic heavy-ion collisions at RHIC-LHC energies indicate that the sine and cosine functions chosen a priori in the traditional Fourier analysis are naturally the most optimal basis for azimuthal flow studies according to the data itself. We perform PCA-SVD analyses of mid-central Au+Au collisions at $E$ $beam$ / $A$ =1.23 GeV simulated using an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model to address the following two questions: (1) if the principal components of the covariance matrix of nucleon azimuthal angle distributions in heavy-ion reactions around 1 GeV/nucleon are naturally sine and/or cosine functions and (2) what if any advantages the PCA-SVD may have over the traditional flow analysis using the Fourier expansion for studying the EOS of dense nuclear matter. In conclusion, we find that (1) in none of our analyses the principal components come out naturally as sine and/or cosine functions, (2) while both the eigenvectors and eigenvalues of the covariance matrix are appreciably EOS dependent, the PCA-SVD has no apparent advantage over the traditional Fourier analysis for studying the EOS of dense nuclear matter using the azimuthal collective flow in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Density functional theory calculation of helium segregation and decohesion effect in W110/Ni111 interphase boundary

Density functional theory (DFT) is employed to study the preferential distribution and decohesion effect of He in a W-NiFe composite consisting of W particles embedded in an Ni-based solid solution matrix. A slab containing {110}<100>W//{111}<110>Ni interface is employed as a surrogate model for the W-NiFe system. Firstly, the fracture energy of the W/Ni interphase boundary (IB) (4.37 J/m 2 ) is higher than the cleavage energy of Ni{111} (3.82 J/m^2) and lower than the cleavage energy of W{110} (6.60 J/m 2 ). The comparison shows that the cohesion of the IB is stronger than the Ni{111} planes that are away from the IB. However, the cohesion between the Ni{111} planes adjacent to the IB is found to be the weakest in this system, with a cleavage energy of 3.11 J/m 2 . Subsequently, formation energy of He is calculated in the Ni slab, W slab, and various interstitial sites in the IB. The DFT calculations show that He is significantly more stable in Ni than in W, by about 1.75 eV. Interestingly, He does not prefer to segregate at the IB as compared to bulk Ni. Nevertheless, it prefers to segregate to the region between the Ni{111} planes adjacent to the IB, and decreases the cohesion of the already weakest region. Based on an estimated amount of He gas production in 5 years under first wall neutron irradiation (neutron flux of 1.04x10 15 n/cm 2 /s), the He will decrease the cleavage energy of the weakest region by 21.2%, 15.4%, and 12.2% at 800, 1000, and 1200 C, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Synthesis and Advanced Characterization of Polymer–Protein Core–Shell Nanoparticles

Enzyme immobilization techniques are widely researched due to their wide range of applications. Polymer–protein core–shell nanoparticles (CSNPs) have emerged as a promising technique for enzyme/protein immobilization via a self-assembly process. Based on the desired application, different sizes and distribution of the polymer–protein CSNPs may be required. This work systematically studies the assembly process of poly(4-vinyl pyridine) and bovine serum albumin CSNPs. Average particle size was controlled by varying the concentrations of each reagent. Particle size and size distributions were monitored by dynamic light scattering, ultra-small-angle X-ray scattering, small-angle X-ray scattering and transmission electron microscopy. Results showed a wide range of CSNPs could be assembled ranging from an average radius as small as 52.3 nm, to particles above 1 µm by adjusting reagent concentrations. In situ X-ray scattering techniques monitored particle assembly as a function of time showing the initial particle growth followed by a decrease in particle size as they reach equilibrium. The results outline a general strategy that can be applied to other CSNP systems to better control particle size and distribution for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tracing the Mott-Hubbard transition in one-dimensional Hubbard models without Umklapp scattering

Here we apply the density-matrix renormalization group (DMRG) method to a one-dimensional Hubbard model that lacks Umklapp scattering and thus provides an ideal case to study the Mott-Hubbard transition analytically and numerically. The model has a linear dispersion and displays a metal-to-insulator transition when the Hubbard interaction U equals the bandwidth U c = W, where the single-particle gap opens linearly, Δ(U ≥ W) = U - W. The simple nature of the elementary excitations permits us to determine numerically with high accuracy the critical interaction strength and the gap function in the thermodynamic limit. The jump discontinuity of the momentum distribution $n_k$ at the Fermi wave number $k_F$ = 0 cannot be used to locate accurately U c from finite-size systems. However, the slope of $n_k$ at the band edges $k_B$ = ±π, reveals the formation of a single-particle bound state which can be used to determine U c reliably from $n_k$ using accurate finite-size data.

1-dimensional systems↗

Multiscale Modeling of Nanoparticle Precipitation in Oxide Dispersion-Strengthened Steels Produced by Laser Powder Bed Fusion

Laser Powder Bed Fusion (LPBF) enables the efficient production of near-net-shape oxide dispersion-strengthened (ODS) alloys, which possess superior mechanical properties due to oxide nanoparticles (e.g., yttrium oxide, Y-O, and yttrium-titanium oxide, Y-Ti-O) embedded in the alloy matrix. To better understand the precipitation mechanisms of the oxide nanoparticles and predict their size distribution under LPBF conditions, we developed an innovative physics-based multiscale modeling strategy that incorporates multiple computational approaches. These include a finite volume method model (Flow3D) to analyze the temperature field and cooling rate of the melt pool during the LPBF process, a density functional theory model to calculate the binding energy of Y-O particles and the temperature-dependent diffusivities of Y and O in molten 316L stainless steel (SS), and a cluster dynamics model to evaluate the kinetic evolution and size distribution of Y-O nanoparticles in as-fabricated 316L SS ODS alloys. The model-predicted particle sizes exhibit good agreement with experimental measurements across various LPBF process parameters, i.e., laser power (110–220 W) and scanning speed (150–900 mm/s), demonstrating the reliability and predictive power of the modeling approach. The multiscale approach can be used to guide the future design of experimental process parameters to control oxide nanoparticle characteristics in LPBF-manufactured ODS alloys. Additionally, our approach introduces a novel strategy for understanding and modeling the thermodynamics and kinetics of precipitation in high-temperature systems, particularly molten alloys.

Wang, Zhengming (ORCID:0000000241627112)↗

A performant energy-conserving particle reweighting method for Particle-in-Cell simulations

A new particle-based reweighting method is developed and demonstrated in the Aleph Particle-in-Cell with Direct Simulation Monte Carlo (PIC-DSMC) program. Novel splitting and merging algorithms ensure that modified particles maintain physically consistent positions and velocities. This method allows a single reweighting simulation to efficiently model plasma evolution over orders of magnitude variation in density, while accurately preserving energy distribution functions (EDFs). Demonstrations on electrostatic sheath and collisional rate dynamics show that reweighting simulations achieve accuracy comparable to fixed weight simulations with substantial computational time savings. This highly performant reweighting method is recommended for modeling plasma applications that require accurate resolution of EDFs or exhibit significant density variations in time or space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗