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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↗

NASA NTRS1991

High frequency scattering from trihedral corner reflectors and other benchmark targets - SBR versus experiment

A general method for calculating the radar cross section (RCS) from a three-dimensional target is described. The target is first constructed by using a solid-geometry-modeling computer-aided design (CAD) package. Following the shooting and bouncing ray (SBR) method, a very dense grid of rays is launched from the incident direction toward the target. Each ray is traced according to the geometrical optics theory including the effect of ray tube divergence, polarization, and material reflection coefficient. At the point where the ray exits the target, a physical optics-type integration is performed to obtain the scattered far fields. This method is tested using several simple examples involving interaction among plates, cylinders, and spheres. The theoretical results are generally in good agreement with measured data.

Baldauf, John↗

DOE OSTI2024

Simulation of Particulate Transport for Delivery of Solid Amendments into the Subsurface: FY24 Status Report

For particulate-based amendments to be viable for field-scale remediation at the Hanford Site (e.g., 200 DV-1 Operable Unit), particles need to be delivered a sufficient radial distance from an injection well and retained at concentrations high enough for effective treatment. An accurate description of the particle radius of influence (ROI) is critical for developing an overall remediation strategy. However, field-scale particle simulations are currently limited due to insufficient simulation capabilities and a lack of experimental data to validate and parameterize particle transport models. To help build toward field-scale deployment, this fiscal year (FY) we have (1) developed a pre screening tool to estimate particle transport, (2) implemented particle transport models within PFLOTRAN, and (3) conducted preliminary estimations of particle ROI. While field-scale numerical simulations will ultimately be necessary before remedy design and field implementation, we have developed a pre-screening tool that offers valuable estimations of expected particle injectability and ROI in a 1-D system. The advantage of the tool is that it does not require extensive laboratory experiments and instead makes predictions based solely on routine laboratory measurements. This tool can assist in down-selection and decision-making by identifying which particle amendment systems are worth pursuing in future laboratory experiments, such as 1-D column tests and beyond. With any system, scaling up from the lab to the field presents challenges. Currently, there is no field data available for model calibration or validation. However, the theoretical particle models being developed herein are the best tools available to guide progress toward field deployment. To help bridge this gap and verify model predictions, larger-scale lab experiments are being proposed. To advance simulation capabilities, six particle transport models are being integrated into the reactive transport simulator PFLOTRAN. These include colloid filtration theory (CFT) and five additional particle transport models (M1-M5). Each model, from M1 to M5, progressively incorporates additional particle transport and retention processes. Ultimately, the simplest model capable of accurately describing 1-D column data will be selected and parameterized. During FY24, the CFT and M1 model have been fully implemented within PFLOTRAN. Using an existing 1 D column experiment, the two currently implemented particle transport models (CFT and M1), and associated parameters, were fit to this experiment. While simpler model formulations are helpful for estimations, these formulations could not fully describe particle transport and retention behavior in the previous 1-D column experiment. Thus, additional complexities will need to be considered, which will be accounted for in the M2-M5 model formulations. Additionally, because a viscous, shear thinning fluid was required to keep particles in suspension, considerations for flow will also need to also be accounted for. Therefore, a new immiscible two-phase flow mode is currently being implemented in PFLOTRAN. With some modifications, this new flow module could also support simulation of non-Newtonian liquid amendments, foams, and emulsions. We also estimated the expected ROI of solid amendments using 1-D simulations. The average predicted ROI was approximately 15 ft for micron-sized zero valent iron (mZVI) suspended in xanthan gum (XG). Using the pre screening tool and ROI estimates, additional amendment-delivery laboratory characterization and experiments are proposed. The results from additional experiments can be used to validate and parametrize particulate transport model formulations, which will ultimately provide predictive capabilities for field amendment-delivery systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1977

Unsteady supersonic aerodynamic theory by the method of potential gradient

A generalized solution of the hyperbolic wave equation has been derived. The method used has been further developed to relate the velocity components at a field point to the potential gradient distribution in the dependence domain. Singular integrals have been evaluated in closed form, while numerical integration methods are suggested for treating more complex but analytic functions. Idealization of the lifting surfaces by trapezoidal elements with two sides parallel to the streamlines is computationally efficient because line integrations along the other two sides need only be considered. Furthermore, all the integrands vanish on the Mach cone and the need for determining the hyperbolic curves of intersection of the cone with the lifting surface is avoided. Generalized aerodynamic coefficients for three AGARD planforms have been calculated and compared with the available results.

Jones, W. P.↗

DOE OSTI2026

Radiation-induced segregation in dilute Fe–Cr: A rate-theory framework for the Cr enrichment–depletion transition at the grain boundary

Radiation-induced segregation (RIS) poses a significant challenge for ferritic Fe–Cr alloys under irradiation, as it can compromise mechanical integrity and increase susceptibility to intergranular corrosion. Yet, the mechanisms governing Cr segregation remain incompletely understood. Here, in this study, we present a physics-based rate-theory model parameterized using self-consistent mean field theory-based Onsager transport coefficients to investigate RIS at the grain boundary in dilute Fe-(0.1 at. %) Cr. Under equal production rates of vacancies and self-interstitial atoms (SIA), and their equal absorption rates by bulk dislocations, the model simulates the experimentally observed transition from Cr enrichment at low temperatures to depletion at higher temperatures. Under these unbiased conditions, systematic investigation reveals that while temperature-dependent transport properties dictate the segregation direction, dose rate, grain size, and dislocation density only influence the magnitude and spatial extent of Cr segregation. However, under more realistic conditions of preferential vacancy production within damage cascade and/or preferential SIA absorption by bulk dislocations, the enrichment-to-depletion transition shifts to lower temperatures. Our findings demonstrate that RIS predictions based solely on transport coefficients are valid only under symmetric point defect flux conditions, and that biases in defect production and absorption must be considered for accurate predictions. This work provides a mechanistic framework for understanding RIS in ferritic alloys and informs alloy design for advanced nuclear systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1991

Wave models for turbulent free shear flows

New predictive closure models for turbulent free shear flows are presented. They are based on an instability wave description of the dominant large scale structures in these flows using a quasi-linear theory. Three model were developed to study the structural dynamics of turbulent motions of different scales in free shear flows. The local characteristics of the large scale motions are described using linear theory. Their amplitude is determined from an energy integral analysis. The models were applied to the study of an incompressible free mixing layer. In all cases, predictions are made for the development of the mean flow field. In the last model, predictions of the time dependent motion of the large scale structure of the mixing region are made. The predictions show good agreement with experimental observations.

Liou, W. W.↗

NASA NTRS1986

Electromagnetic scattering theory

Electromagnetic scattering theory is discussed with emphasis on the general stochastic variational principle (SVP) and its applications. The stochastic version of the Schwinger-type variational principle is presented, and explicit expressions for its integrals are considered. Results are summarized for scalar wave scattering from a classic rough-surface model and for vector wave scattering from a random dielectric-body model. Also considered are the selection of trial functions and the variational improvement of the Kirchhoff short-wave approximation appropriate to large size-parameters. Other applications of vector field theory discussed include a general vision theory and the analysis of hydromagnetism induced by ocean motion across the geomagnetic field. Levitational force-torque in the magnetic suspension of the disturbance compensation system (DISCOS), now deployed in NOVA satellites, is also analyzed using the developed theory.

Bird, J. F.↗

NASA NTRS1978

Deconvolution estimation theory applied to Nimbus 6 ERB data

It is pointed out that the ERB (Earth Radiation Budget) Experiment aboard the Nimbus 6 spacecraft has provided nearly 3 years of data thus far from its wide field of view (WFOV) radiometers. Each data point is an integral of the irradiance from all points within the field of view of the WFOV sensor, which is an approximately 60 deg diameter circular region on the earth. House (1972) proposed that the data, being a convolution of the flux field at the top of the atmosphere, could be convoluted so as to enhance the resolution. The problem was solved by Smith and Green (1975-76) for the case of earth emitted radiation. A parameter estimation approach to the deconvolution problem was formulated. A description is presented of the deconvolution estimation concept and the results obtained by its application to the Nimbus 6 ERB WFOV data for earth emitted radiation for August 1975.

Green, R. N.↗

NASA NTRS2015

Microstructural Influence on Deformation and Fatigue Life of Composites Using the Generalized Method of Cells

A fully coupled deformation and damage approach to modeling the response of composite materials and composite laminates is presented. It is based on the semi-‐analytical generalized method of cells (GMC) micromechanics model as well as its higher fidelity counterpart, HFGMC, both of which provide closed-form constitutive equations for composite materials as well as the micro scale stress and strain fields in the composite phases. The provided constitutive equations allow GMC and HFGMC to function within a higher scale structural analysis (e.g., finite element analysis or lamination theory) to represent a composite material point, while the availability of the micro fields allow the incorporation of lower scale sub‐models to represent local phenomena in the fiber and matrix. Further, GMC's formulation performs averaging when applying certain governing equations such that some degree of microscale field accuracy is surrendered in favor of extreme computational efficiency, rendering the method quite attractive as the centerpiece in a integrated computational material engineering (ICME) structural analysis; whereas HFGMC retains this microscale field accuracy, but at the price of significantly slower computational speed. Herein, the sensitivity of deformation and the fatigue life of graphite/epoxy PMC composites, with both ordered and disordered microstructures, has been investigated using this coupled deformation and damage micromechanics based approach. The local effects of fiber breakage and fatigue damage are included as sub‐models that operate on the microscale for the individual composite phases. For analysis of laminates, classical lamination theory is employed as the global or structural scale model, while GMC/HFGMC is embedded to operate on the microscale to simulate the behavior of the composite material within each laminate layer. A key outcome of this study is the statistical influence of microstructure and micromechanics idealization (GMC or HFGMC) on the overall accuracy of unidirectional and laminated composite deformation and fatigue response.

Microscale Models↗

NASA NTRS1986

Electromagnetic scattering from a class of open-ended waveguide discontinuities

A relatively simple high frequency analysis of electromagnetic scattering from a class of open-ended waveguide discontinuites was developed. The waveguides are composed of perfectly-conducting sections in which the electromagnetic field can be written as the sum of waveguide modes. Junctions are formed at the open end and also within interior regions where different sections are joined. The reflection and transmission properties of each junction are described in terms of a scattering matrix which is determined by combining the modal ray picture with high frequency techniques such as the Geometrical Theory of Diffraction (GTD), the Equivalent Current Method (ECM), and modifications of the Physical Theory of Diffraction (PTD). A new set of equivalent circuits are employed in this ECM analysis which leads to a simple treatment of many types of junction discontinuities. Also, a new procedure is presented to improve the efficiency of the aperture integration at the open end which is required in the PTD procedure for finding the fields radiated from (or coupled to) the open end. Once the scattering matrices are determined, they are then combined using a self-consistent multiple scattering method to obtain the total scattered fields.

Altintas, A.↗

NASA NTRS2014

Modeling for Integrated Science Management and Resilient Systems Development

Many physiological, environmental, and operational risks exist for crewmembers during spaceflight. An understanding of these risks from an integrated perspective is required to provide effective and efficient mitigations during future exploration missions that typically have stringent limitations on resources available, such as mass, power, and crew time. The Human Research Program (HRP) is in the early stages of developing collaborative modeling approaches for the purposes of managing its science portfolio in an integrated manner to support cross-disciplinary risk mitigation strategies and to enable resilient human and engineered systems in the spaceflight environment. In this talk, we will share ideas being explored from fields such as network science, complexity theory, and system-of-systems modeling. Initial work on tools to support these explorations will be discussed briefly, along with ideas for future efforts.

Shelhamer, M.↗

DOE OSTI2024

Lattice realizations of topological defects in the critical (1+1)-d three-state Potts model

Topological/perfectly-transmissive defects play a fundamental role in the analysis of the symmetries of two dimensional conformal field theories (CFTs). In the present work, spin chain regularizations for these defects are proposed and analyzed in the case of the three-state Potts CFT. In particular, lattice versions for all the primitive defects are presented, with the remaining defects obtained from the fusion of the primitive ones. The defects are obtained by introducing modified interactions around two given sites of an otherwise homogeneous spin chain with periodic boundary condition. The various primitive defects are topological on the lattice except for one, which is topological only in the scaling limit. The lattice models are analyzed using a combination of exact diagonalization and density matrix renormalization group techniques. Low-lying energy spectra for different defect Hamiltonians as well as entanglement entropy of blocks located symmetrically around the defects are computed. The latter provides a convenient way to compute the g-function which characterizes various defects. Finally, the eigenvalues of the line operators in the “crossed channel” and fusion of different defect lines are also analyzed. The results are all in agreement with expectations from conformal field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Measurement of the nucleon spin structure functions for 0.01 < 𝑄 2 < 1 GeV 2 using CLAS

The spin structure functions of the proton and the deuteron were measured during the EG4 experiment at Jefferson Lab in 2006. Data were collected for longitudinally polarized electron scattering off longitudinally polarized NH 3 and ND 3 targets, for 𝑄 2 values as small as 0.012 and 0.02 GeV 2 , respectively, using the CEBAF Large Acceptance Spectrometer. This is the archival paper of the EG4 experiment that summarizes the previously reported results of the polarized structure functions 𝑔 1 , 𝐴 1 ⁢𝐹 1 , and their moments $\bar{Γ}$ 1 , $\bar{𝛾}$ 0 , and $\bar{𝐼}$ TT , for both the proton and the deuteron. In addition, we report on new results on the neutron 𝑔 1 extracted by combining proton and deuteron data and correcting for Fermi smearing, and on the neutron moments $\bar{Γ}$ 1 , $\bar{𝛾}$ 0 , and $\bar{𝐼}$ TT formed directly from those of the proton and the deuteron. Our data are in good agreement with the Gerasimov-Drell-Hearn sum rule for the proton, deuteron, and neutron. Furthermore, the isovector combination was formed for 𝑔 1 and the Bjorken integral $\bar{Γ}^{𝑝−𝑛}_1$, and it was compared to available theoretical predictions. All of our results, to the best of our knowledge, provide for the first time extensive tests of spin observable predictions from chiral effective field theory (𝜒⁢EFT) in a 𝑄 2 range commensurate with the pion mass. Finally, they motivate further improvement in 𝜒⁢EFT calculations from other approaches such as the lattice gauge method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

γ 5 schemes and the interplay of SMEFT operators in the Higgs-gluon coupling

We calculate the four-top-quark operator contributions to Higgs production via gluon fusion in the Standard Model effective field theory. The four-top operators enter for the first time via two-loop diagrams. Owing to their chiral structure they contain γ 5 , so special care needs to be taken when using dimensional regularization for the loop integrals. We use two different schemes for the continuation of γ 5 to D space-time dimensions in our calculations and present a mapping for the parameters in the two schemes. This generically leads to an interplay of different operators, such as four-top operators, chromomagnetic operators, or Yukawa-type operators at the loop level. We validate our results by examples of matching onto UV models. Published by the American Physical Society 2024

Di Noi, Stefano (ORCID:0000000211404073)↗

NASA NTRS1972

A numerical study of electromagnetic scattering from ocean like surfaces

The integral equations describing electromagnetic scattering from one dimensional conducting surfaces are formulated and numerical results are presented. The results are compared with those obtained using approximate methods such as physical optics, geometrical optics, and perturbation theory. The integral equation solutions show that the surface radius of curvature must be greater than 2.5 wavelengths for either the physical optics or geometric optics to give satisfactory results. It has also been shown that perturbation theory agrees with the exact fields as long as the root mean square surface roughness is less than one-tenth of a wavelength.

Lentz, R. R.↗

NASA NTRS1974

A numerical study of electromagnetic scattering from ocean-like surfaces

The integral equations describing electromagnetic scattering from cylindrical, perfectly conducting surfaces are formulated and numerical results are presented. The results are compared with those obtained using approximate methods such as physical optics, geometrical optics, and perturbation theory. The integral equation solutions show that the surface radius of curvature must be greater than 2.5 wavelengths for either the physical optics or geometrical optics to give satisfactory results. It has also been shown that perturbation theory agrees with the exact fields as long as the root-mean-square surface roughness is less than one tenth of a wavelength.

Lentz, R. R.↗

NASA NTRS1983

A cylindrical shell with a stress-free end which contains an axial part-through or through crack

The interaction problem of a through or a part through crack with a stress free boundary in a semi-infinite cylindrical shell is considered. It is assumed that the crack lies in a meridional plane which is a plane of symmetry with respect to the external loads as well as the geometry. The circular boundary of the semi-infinite cylinder is assumed to be stress free. By using a transverse shear theory the problem is formulated in terms of a system of singular integral equations. The line spring model is used to treat the part through crack problem. In the case of a through crack the interaction between the perturbed stress fields due to the crack and the free boundary is quite strong and there is a considerable increase in the stress intensity factors caused by the interaction. On the other hand in the problem of a surface crack the interaction appears to be much weaker and consequently the magnification in the stress intensity factors is much less significant.

Erdogan, F.↗

NASA NTRS1985

A cylindrical shell with a stress-free end which contains an axial part-through or through crack

Erdogan, F.↗