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At least 559 records · Page 31

Computational Evaluation of Thermal Response of Open-Cell Foam With Circular Pore (Computional Evaluation of Thermal Response of Open-Cell Foam with Circular Pore)

The evaluation of effective material properties in heterogeneous materials (e.g., composites or multicomponent structures) critically relevant to a wide spectrum of applications, including nuclear power, electronic packaging, flame retardants, hypersonics, and gas turbine power. The work described in this paper is centered around the numerical assessment of the thermal behavior of porous materials obtained from finite element thermal modeling and simulation. Here, two-dimensional, steady state analyses were performed on unit cells with centered, circular pores using a second order accurate Galerkin finite element method (FEM). The effective thermal conductivities of the porous systems were examined, encompassing a range of porosities from 4.9% to 60.1%. The geometries of the models were generated based on ordered circular pores for each modeled porosity level. The system response quantity (SRQ) under investigation was the dimensionless effective thermal conductivity across the unit cell. The dimensionless effective thermal conductivity was compared across all simulated cases, producing a trend between porosity and effective thermal conductivity. In the presented investigation, the method of manufactured solutions (MMS) was used to perform code verification, and the grid convergence index (GCI) was employed to estimate discretization uncertainty as solution verification. Code verification concluded an approximately second order accurate Galerkin FEM solver. It was found that the introduction of porosity to the unit cell material structure reduces effective thermal conductivity, as anticipated. Numerical results obtained in this study are compared to an analytical solution and to a sample of empirical data.

36 MATERIALS SCIENCE↗

Relating structure and composition with accessibility of a single catalyst particle using correlative 3-dimensional micro-spectroscopy

To understand how hierarchically structured functional materials operate, analytical tools are needed that can reveal small structural and chemical details in large sample volumes. Often, a single method alone is not sufficient to get a complete picture of processes happening at multiple length scales. Here we present a correlative approach combining three-dimensional X-ray imaging techniques at different length scales for the analysis of metal poisoning of an individual catalyst particle. The correlative nature of the data allowed establishing a macro-pore network model that interprets metal accumulations as a resistance to mass transport and can, by tuning the effect of metal deposition, simulate the response of the network to a virtual ageing of the catalyst particle. In conclusion, the developed approach is generally applicable and provides an unprecedented view on dynamic changes in a material’s pore space, which is an essential factor in the rational design of functional porous materials.

36 MATERIALS SCIENCE↗

Revealing hidden defects through stored energy measurements of radiation damage

With full knowledge of a material’s atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterization techniques. For example, electron microscopy is unable to detect the smallest and most numerous defects in irradiated materials. Instead of spatial characterization, we propose to detect and quantify defects through their excess energy. Differential scanning calorimetry of irradiated Ti measures defect densities five times greater than those determined using transmission electron microscopy. Our experiments also reveal two energetically distinct processes where the established annealing model predicts one. Molecular dynamics simulations discover the defects responsible and inform a new mechanism for the recovery of irradiation-induced defects. The combination of annealing experiments and simulations can reveal defects hidden to other characterization techniques and has the potential to uncover new mechanisms behind the evolution of defects in materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A GPU ‐Accelerated 3D Unstructured Mesh Based Particle Tracking Code for Multi‐Species Impurity Transport Simulation in Fusion Tokamaks

ABSTRACT This paper presents the multi‐species global impurity transport capability developed in a GPU‐accelerated fully 3D unstructured mesh‐based code, GITRm, to simultaneously track multiple impurity species and handle interactions of these impurities with mixed‐material surfaces. Different computational approaches to model particle‐surface interaction or surface response have been developed and compared. Sheath electric field is taken into account by employing a fast distance‐to‐boundary calculation, which is carried out in parallel on distributed or partitioned meshes on multiple GPUs without the need for any inter‐process communication during the simulation. Several example cases, including two for the DIII‐D tokamak, that is, one with the SAS‐V divertor and the other with the collector probes, are used to demonstrate the utility of the current multi‐species capability. For the DIII‐D probe case, the capability of GITRm to resolve the spatial distribution of particles in localized regions, such as diagnostic probes, within non‐axisymmetric tokamak geometries is demonstrated. These simulations involve up to 320 million particles and utilize up to 48 GPUs.

Nath, Dhyanjyoti D. [Scientific Computation Resear↗

The mechanical response of micron-sized molecular crystals

Abstract Microstructures and corresponding properties of compacted powders ultimately depend on the mechanical response of individual particles. In principle, computational simulations can predict the results of powder compaction processes, but the selection of appropriate models for both particle–particle interactions and particle deformations across all relevant length scales remain nontrivial tasks, especially in material systems lacking detailed mechanical property information. The work presented here addresses these issues by conducting uniaxial compressions in situ inside of a scanning electron microscope to characterize the mechanical response of individual micron-sized particles of a molecular crystal, hexanitrohexaazaisowurtzitane (CL-20). This experimental approach enabled the collection of quantitative force and displacement data alongside simultaneous imaging to capture morphology changes. The results reveal information about elastic deformation, yield, plastic deformation, creep, and fracture phenomena. Accordingly, this work demonstrates a generalizable approach for assessing the mechanical response of individual micron-sized molecular crystal particles and utilizing those responses in particle-level models. Graphic abstract

36 MATERIALS SCIENCE↗

Unraveling radiation damage and healing mechanisms in halide perovskites using energy-tuned dual irradiation dosing

Perovskite photovoltaics have been shown to recover, or heal, after radiation damage. Here, we deconvolve the effects of radiation based on different energy loss mechanisms from incident protons which induce defects or can promote efficiency recovery. We design a dual dose experiment first exposing devices to low-energy protons efficient in creating atomic displacements. Devices are then irradiated with high-energy protons that interact differently. Correlated with modeling, high-energy protons (with increased ionizing energy loss component) effectively anneal the initial radiation damage, and recover the device efficiency, thus directly detailing the different interactions of irradiation. We relate these differences to the energy loss (ionization or non-ionization) using simulation. Dual dose experiments provide insight into understanding the radiation response of perovskite solar cells and highlight that radiation-matter interactions in soft lattice materials are distinct from conventional semiconductors. These results present electronic ionization as a unique handle to remedying defects and trap states in perovskites.

14 SOLAR ENERGY↗

Equation of state, adiabatic sound speed, and Gruneisen coefficient of boron carbide along the principal Hugoniot to 700 GPa

We describe a new equation of state (EOS) experimental technique that enables the study of thermodynamic derivatives into the TPa regime and apply it to boron carbide (B4C). The data presented here are the first principal Hugoniot sound speed measurements reported using a laser-driven shock platform, providing a new means to explore the high-pressure off-Hugoniot response of opaque materials. Furthermore, the extended B4C Hugoniot suggests the presence of a new high-pressure phase, as recently predicted by molecular dynamics simulations, adding to the complexity of the existing phase diagram.

36 MATERIALS SCIENCE↗

Electric field control of chirality

Polar textures have attracted substantial attention in recent years as a promising analog to spin-based textures in ferromagnets. Here, using optical second-harmonic generation–based circular dichroism, we demonstrate deterministic and reversible control of chirality over mesoscale regions in ferroelectric vortices using an applied electric field. The microscopic origins of the chirality, the pathway during the switching, and the mechanism for electric field control are described theoretically via phase-field modeling and second-principles simulations, and experimentally by examination of the microscopic response of the vortices under an applied field. The emergence of chirality from the combination of nonchiral materials and subsequent control of the handedness with an electric field has far-reaching implications for new electronics based on chirality as a field-controllable order parameter.

36 MATERIALS SCIENCE↗

Simulated Energy Response in a Multiplicity Detector

Neutron multiplicity analysis is used for many applications, including nonproliferation and criticality safety. Multiplicity detectors have advantages over total neutron counting as they provide the ability to assess both multiplication and mass in fissionable material. In addition, multiplicity detectors can generate real-time information, e.g., dose estimation. The ability to evaluate the detector efficiency in each application is of primary importance in producing meaningful analyses. Multiplicity detectors usually house 3 He tubes within a polyethylene moderator. If the tubes are located behind different thickness of polyethylene, they will have different energy responses. This paper assesses 3 He tube efficiency as a function of neutron energy for a specific multiplicity detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Computational Approach for Improving Three-Dimensional Sub-Surface Earth Structure for Regional Earthquake Hazard Simulations in the San Francisco Bay Area

In our Exascale Computing Project (ECP) we seek to simulate earthquake ground motions at much higher frequency than is currently possible. Previous simulations in the SFBA were limited to 0.5-1 Hz or lower (Aagaard et al. 2008, 2010), while we have recently simulated the response to 5 Hz. In order to improve confidence in simulated ground motions, we must accurately represent the three-dimensional (3D) sub-surface material properties that govern seismic wave propagation over a broad region. We are currently focusing on the San Francisco Bay Area (SFBA) with a Cartesian domain of size 120 x 80 x 35 km, but this area will be expanded to cover a larger domain. Currently, the United States Geologic Survey (USGS) has a 3D model of the SFBA for seismic simulations. However, this model suffers from two serious shortcomings relative to our application: 1) it does not fit most of the available low frequency (< 1 Hz) seismic waveforms from moderate (magnitude M 3.5-5.0) earthquakes; and 2) it is represented with much lower resolution than necessary for the high frequency simulations (> 5 Hz) we seek to perform. The current model will serve as a starting model for full waveform tomography based on 3D sensitivity kernels. This report serves as the deliverable for our ECP FY2017 Quarter 4 milestone to FY 2018 “Computational approach to developing model updates”. We summarize the current state of 3D seismic simulations in the SFBA and demonstrate the performance of the USGS 3D model for a few selected paths. We show the available open-source waveform data sets for model updates, based on moderate earthquakes recorded in the region. We present a plan for improving the 3D model utilizing the available data and further development of our SW4 application. We project how the model could be improved and present options for further improvements focused on the shallow geotechnical layers using dense passive recordings of ambient and human-induced noise.

58 GEOSCIENCES↗

Final Report on the NA-22 sponsored project from FY17-19: Next-Generation Correlated Fission Event Simulations

Through this multi-organization correlated fission physics research and development project, the CGMF and FREYA fission event generators have been implemented into the MCNP6.2 code and released to the public while a variety of dedicated differential experiments on correlated fission signatures have been performed to help validate the complex fission theory and physics implemented in these codes. In addition to enabling these new capabilities, a multitude of efforts in modeling and transport simulation has been directed toward a variety of applications including general nuclear nonproliferation, subcritical neutron multiplication, and nuclear criticality safety applications. While there is still much more to be done in the area of correlated fission physics, including the study of b-delayed fission observables, more robust validation and an extension into more application spaces, one of the key successes of this project can be summarized as the delivery of a newly demonstrated and consistently integrated simulation capability spanning several complex nuclear physics codes. From the special nuclear materials source term to the radiation transport to the time-coincident detector response modeling, new and existing users around the world, especially throughout the nuclear nonproliferation communities, can now begin to model these kinds of highly complex special nuclear material applications. Another successful aspect of this project included fruitful collaborations, mentoring opportunities and community outreach. One extended collaboration workshop was held in Santa Fe, NM in March 2017. Two other limited collaboration meetings took place including a brief gathering during the mid-project Schubert review at LANL and a single all-day special session on “Correlated Fission Physics, Transport and Applications” held during the 2019 Annual Meeting of the Institute of Nuclear Materials Management (INMM) in Palm Desert, CA. Finally, as part of this project, we have mentored 14 undergraduate students, PhD candidates, and postdoctoral researchers listed in Appendix A. The remainder of this report contains detailed information followed by highlights of the goals and accomplishments in Appendix B broken down by task within this project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Advancing Multi-Hazard Risk and Safety Considerations for Aging Nuclear Facilities (Revision 1)

This project will demonstrate a multi-hazard time-dependent probabilistic risk assessment (PRA) approach for nuclear facilities considering aging-related deterioration of structures. A generic pressurized water reactor (PWR) reactor subjected to seismic mainshock-aftershock sequences considering the aging of the containment structure will be used as a case study to demonstrate the multi-hazard PRA approach. Using advanced modeling and simulation, seismic mainshock-aftershock fragility functions will be simulated for the containment structure considering aging effects. A multi-hazard PRA model for a generic PWR reactor will be built to quantify the multi-hazard core damage frequency (CDF) and large early release frequency (LERF) with explicit time-dependent modeling of event sequences. To date, the cascading impacts of multi-hazards are not adequately accounted for in the PRA models for nuclear facilities. In addition, for both initial and periodic evaluation of facilities to withstand natural phenomena hazards (NPH), deterioration of the SSCs due to aging and other effects is not adequately considered. By advancing multi-hazard considerations accounting for aging effects, this project will contribute to improved understanding of the safety of aging nuclear facilities. Project outcomes such as the multi-hazard CDF and LERF will also allow facility owners to optimize upgrade and retrofit protocols. This project is divided into two components: (1) advanced modeling and simulations; and (2) multi-hazard PRA. For the first component, Idaho National Laboratory’s (INL) Multi-hazard Analysis for STOchastic time-DOmaiN phenomena (MASTODON) and BlackBear codes will be used to simulate the seismic response and damage of a containment structure under cascading mainshock-aftershock sequences with aging effects. Uncertainties related to the seismic inputs, material parameters, and environmental factors such as temperature and humidity will be identified and propagated to the fragility functions. These fragility functions, which consider aging effects, will be time dependent. The second component will take the fragility information from the first component to build a multi-hazard time-dependent PRA model starting from a generic PWR model to evaluate the multi-hazard CDF and LERF and characterize the associated consequences. For this component, OpenPRA Web Application and SAPHIRE code will be used. Events such as the Fukushima Daiichi accident have highlighted the importance of considering the cascading impacts of multi-hazards for PRA. Moreover, many of the reactors in the current nuclear fleet in the United States (US) are already operating well beyond their initially planned design life, and applications for further extensions to operating licenses are being considered. Therefore, considering multi-hazard effects and aging deterioration in the NPH risk assessment process will contribute to the safety of both existing and future nuclear facilities. Outcomes of this project will thus directly benefit the standards DOE-STD-1020-16 and DOE-HDBK-1224-18.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Nonlinear structural and life analyses of a combustor liner

Three-dimensional, nonlinear, finite element structural analyses were performed for a simulated aircraft combustor liner specimen in order to assess the capability of nonlinear analyses using classical inelastic material models to represent the thermoplastic-creep response of the component. In addition, the computed stress-strain history at the critical location was input into life prediction methods in order to evaluate the ability of these procedures to predict crack initiation life. It is concluded that: (1) elastic analysis is adequate for obtaining strain range and critical location; (2) inelastic analyses did not accurately represent cyclic behavior of materials; and (3) none of the crack initiation life prediction methods were satisfactory.

Kaufman, A.↗

Fiber Optic Bragg Grating Sensors for Thermographic Detection of Subsurface Anomalies

Conventional thermography with an infrared imager has been shown to be an extremely viable technique for nondestructively detecting subsurface anomalies such as thickness variations due to corrosion. A recently developed technique using fiber optic sensors to measure temperature holds potential for performing similar inspections without requiring an infrared imager. The structure is heated using a heat source such as a quartz lamp with fiber Bragg grating (FBG) sensors at the surface of the structure to detect temperature. Investigated structures include a stainless steel plate with thickness variations simulated by small platelets attached to the back side using thermal grease. A relationship is shown between the FBG sensor thermal response and variations in material thickness. For comparison, finite element modeling was performed and found to agree closely with the fiber optic thermography results. This technique shows potential for applications where FBG sensors are already bonded to structures for Integrated Vehicle Health Monitoring (IVHM) strain measurements and can serve dual-use by also performing thermographic detection of subsurface anomalies.

Allison, Sidney G.↗

Flowfield Analysis of a Small Entry Probe (SPRITE) Tested in an Arc Jet

Results of simulations of flow of an arc-heated stream around a 14-inch diameter 45 sphere-cone configuration are presented. Computations are first benchmarked against pressure and heat flux measurements made using copper slug calorimeters of different shapes and sizes. The influence of catalycity of copper on computed results is investigated. Good agreements between predictions and measurements are obtained by assuming the copper slug to be partially catalytic to atomic recombination. With total enthalpy estimates obtained from these preliminary computations, calculations are then performed for the test article, with the nozzle and test article considered as an integrated whole the same procedure adopted for calorimeter simulations. The resulting heat fluxes at select points on the test article (points at which fully instrumented plugs were placed) are used in material thermal response code calculations. Predicted time histories of temperature are compared against thermocouple data from the instrumented plugs, and recession determined. Good agreement is obtained for in-depth thermocouples.

Prabhu, Dinesh K.↗

Material-dependent photon ionizing radiation effects in Si and GaAs PIN diodes: A numerical investigation

We present a finite-element drift-diffusion-Poisson model in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework to compare the radiation response of silicon (Si) and gallium arsenide (GaAs) PIN diodes under high-energy photon irradiation. The model solves coupled carrier continuity and Poisson’s equations with Shockley-Read-Hall recombination, and is verified against standard analytical J-V behavior. Using a simplified 1D geometry with ideal Ohmic contacts, we quantify device response under forward and reverse bias with a 100 MeV photon flux. Under forward bias, Si exhibits markedly greater radiation sensitivity than GaAs, including larger increases in current density, stronger local field and carrier-product perturbations, and higher recombination. Under reverse bias, GaAs shows larger radiation-induced photocurrent and broader current-density peaks near junctions, indicating an advantage for photodetection. Integrated steady-state recombination is consistently higher in Si across voltages. Under periodic photon pulses, GaAs produces higher-amplitude photoresponse and settles more rapidly than Si. These results highlight material-dependent trade-offs for radiation-tolerant, high-speed optoelectronics and provide guidance for selecting PIN architectures in aerospace, nuclear, and high-energy physics environments.

36 MATERIALS SCIENCE↗

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗

Polarity effects and apparent ion recombination in microionization chambers

Purpose: Microchambers demonstrate anomalous voltage-dependent polarity effects. Existing polarity and ion recombination correction factors do not account for these effects. As a result, many commercial microchamber models do not meet the specification of a reference-class ionization chamber as defined by the American Association of Physicists in Medicine. The purpose of this investigation is to determine the cause of these voltage-dependent polarity effects. Methods: A series of microchamber prototypes were produced to isolate the source of the voltage-dependent polarity effects. Parameters including ionization-chamber collecting-volume size, stem and cable irradiation, chamber assembly, contaminants, high-Z materials, and individual chamber components were investigated. Measurements were performed with electrodes coated with graphite to isolate electrode conductivity. Chamber response was measured as the potential bias of the guard electrode was altered with respect to the collecting electrode, through the integration of additional power supplies. Ionization chamber models were also simulated using COMSOL Multiphysics software to investigate the effect of a potential difference between electrodes on electric field lines and collecting volume definition. Results: Investigations with microchamber prototypes demonstrated that the significant source of the voltage-dependent polarity effects was a potential difference between the guard and collecting electrodes of the chambers. The voltage-dependent polarity effects for each prototype were primarily isolated to either the guard or collecting electrode. Polarity effects were reduced by coating the isolated electrode with a conductive layer of graphite. Polarity effects were increased by introducing a potential difference between the electrodes. COMSOL simulations further demonstrated that for a given potential difference between electrodes, the collecting volume of the chamber changed as the applied voltage was altered, producing voltage-dependent polarity effects in the chamber response. Ionization chamber measurements and COMSOL simulations demonstrated an inverse relationship between the chamber collecting volume size and the severity of voltage-dependent polarity effects on chamber response. The effect of a given potential difference on chamber polarity effects was roughly ten times greater for microchambers as compared to Farmer-type chambers. Stem and cable irradiations, chamber assembly, contaminants, and high-Z materials were not found to be a significant source of the voltage-dependent polarity effects. Conclusions: A potential difference between the guard and collecting electrodes was found to be the primary source of the voltage-dependent polarity effects demonstrated by microchambers. For a given potential difference between electrodes, the relative change in the collecting volume is smaller for larger-volume chambers, illustrating why these polarity effects are not seen in larger-volume chambers with similar guard and collecting electrode designs. Thus, for small-volume chambers, it is necessary to reduce the potential difference between the guard and collecting electrodes in order to reduce polarity effects for reference dosimetry measurements.

60 APPLIED LIFE SCIENCES↗