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DOE OSTI2025

Temperature and Strain Sensing Characteristics of a 128° YX-Cut LiNbO 3 Rayleigh-Mode SAW Sensor From Room to Cryogenic Temperatures

Accurate, passive, and wireless monitoring of cryogenic hardware is essential for high-energy physics, space propulsion, and biomedical instrumentation. Here, this study quantifies the coupled temperature-strain behavior of Rayleigh-mode surface acoustic-wave (SAW) delay-line sensors fabricated on 128° YX-cut LiNbO 3 . A nonlinear finite element (FE) model incorporating Varshni-based elastic constants, higher-order thermal expansion, and temperature-dependent piezo- and dielectric coefficients was developed and validated experimentally between 280K and 80K. Free-standing (first test condition) and bonded/wired (second test condition) devices exhibited indistinguishable thermal responses; the average temperature coefficient of delay (TCD) in the critical cryogenic range from 130K down to 80K differed by only 0.15 ppm/K (0.32%), confirming that bonding-induced stress is negligible. Over 280-80K the measured TCD was 61.77 ppm/K, while the FE model predicted an equivalent temperature coefficient of frequency (TCF) of −62.74 ppm/K with an overall coefficient of determination R2 = 0.998. In the critical cryogenic interval 130-80K the TCD fell to 47.66 ppm/K, indicating improved thermal stability at low temperature. Controlled loading (0-300 με) revealed a strain coefficient of delay (SCD) that rises from 0.53 ± 0.02 ppm/με at 300K to 1.05 ± 0.02 ppm/με at 80K. This modest sensitivity confirms that, for temperature sensing, strain is a second-order perturbation above 135K but must be compensated at deeper cryogenic levels. Overall, this work establishes a predictive multiphysics model together with repeatable wired measurements that confirm the suitability of SAW sensors for temperature and strain monitoring in extreme cryogenic environments, while also providing a baseline for future wireless implementations.

25 ENERGY STORAGE↗

DOE OSTI2021

A Study on Computational Cost Reduction of Simulations of Phase-Change Material (PCM) Embedded Heat Exchangers

Thermal storage can be implemented using Phase-Change Materials (PCM), which absorb significant latent heat with a relatively small temperature change. PCM phase-change processes are transient and are driven by thermal diffusion and natural convection – the latter, especially for melting process. Modeling and simulation of PCM heat exchangers (HX’s) is typically computationally intensive due to the relatively complex time-dependent physics. Most of the PCM modeling work in the literature uses high-order modeling tools such as Computational Fluid Dynamics (CFD) and Lattice-Boltzmann Method (LBM). For design purposes, the existing PCM modeling approaches are not practical, limiting researchers in their ability to investigate new ideas and different PCM’s with faster turnarounds. This paper presents a study investigating the reduction of computational cost of PCM embedded HX’s CFD models by evaluating the feasibility of spatial reduction without losing accuracy. The analysis consists of comparing full and partial domain under full melting conditions. The subject of this study is a single straight tube with circular transverse fins in the vertical orientation, using PCM’s with 35oC nominal melting temperature. Different tube and fin dimensions are investigated. Results indicate that the reduced domain reproduces - in half the run time - the same behavior as the full domain since the buoyancy effects are localized and patterned. The outputs from the partial domain simulation were used to build a non-general correlation for the PCM heat transfer characteristics and demonstrated how it can be implemented in a Finite Control Volume Reduced Order Model (ROM). The ROM can accurately reproduce the CFD simulations at 4 to 5 orders of magnitude faster.

25 ENERGY STORAGE↗

DOE OSTI2022

Calibration of a mesoscale tritium transport model for ceramic breeder materials in TMAP8 using experimental data

Due to the scarcity of the long-term external tritium supply, lithium-containing breeder materials are used in the blanket of fusion reactors to produce tritium faster than the deuterium-tritium fusion reaction consumes it. A cellular breeder is a promising material with higher lithium density and thermal conductivity than conventional ceramic pebbles and enhanced tritium extraction with interconnected pores. Although several experimental and modeling efforts have improved our understanding of tritium transport, the exact mechanisms governing tritium release from breeder materials are still unknown. As a result, current models cannot reliably assess the tritium breeding capabilities of cellular breeder materials. This work presents a tritium transport multiphysics model and calibrates it using experimental data of deuterium absorption and desorption from cellular breeder materials at different temperatures and pressures. This model accounts for ceramic and pore diffusion, trapping and detrapping, and several surface reactions at the pore surface. After calibrating the model and performing sensitivity analysis, we discuss pre-dominant mechanisms governing tritium release from cellular breeder materials. The model is part of the Tritium Migration Analysis Program [TMAP8], a multiscale, multiphysics framework for tritium transport based on the finite element multiphysics framework MOOSE. This study demonstrates some of TMAP8’s capabilities and provides insight into the mechanisms governing tritium transport in cellular ceramic breeder materials.

08 HYDROGEN↗

DOE OSTI2022

Trunk muscle forces and spinal loads while walking in persons with lower limb amputation: Influences of chronic low back pain

Persons with lower limb amputation (LLA) are at high risk for developing chronic low back pain (LBP), often with biomechanical factors considered as likely contributors. Here, trunk and pelvis kinematics, muscle forces, and resultant spinal loads were characterized in persons with LLA, with and without chronic LBP. Thirty-five persons with unilateral LLA – 19 with chronic LBP (“LLA-cLBP”), 16 without LBP (“LLA-nLBP”) – and 15 (uninjured) persons without LBP (“CTR-nLBP”) walked overground (1.3 m/s) while thorax and pelvis kinematics were tracked (and ranges of motion [ROM] computed), and used as inputs for a non-linear finite element model of the spine to estimate global and local muscle forces, and resultant spinal loads. In the frontal and transverse planes, thorax ROM were up to 66.6% smaller in LLA-nLBP versus LLA-cLBP (P < 0.001) and CTR-nLBP (P < 0.001). In the sagittal plane, pelvis ROM was 50.4% smaller in LLA-nLBP versus LLA-cLBP (P = 0.014). LLA-cLBP exhibited 45.5% and 34.2% greater peak local and global muscle forces, respectively, versus CTR-nLBP (P < 0.011). Up to 48.1% greater spinal loads were observed in LLA-cLBP versus CTR-nLBP (P < 0.013); peak compression and local muscle forces were respectively 20.2% and 41.0% larger in LLA-nLBP versus CTR-nLBP (P < 0.005). Despite differences in trunk and pelvis kinematics between LLA-cLBP and LLA-nLBP, trunk muscle forces and spinal loads were similar (P > 0.101) between these groups. Similar loading parameters regardless of LBP presence, while highly dependent on trunk muscle activation strategies, may mitigate further accumulation of mechanical fatigue. Finally, it remains important to understand the temporality of loading with respect to LBP onset following LLA.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Holographic duality for Ising CFT with boundary

We extend the holographic duality between 3d pure gravity and 2d Ising CFT proposed in ref. [1] to CFTs with boundaries. Besides the usual asymptotic boundary, the dual bulk spacetime now has a real cutoff, on which live branes with finite tension, giving Neumann boundary condition on the metric tensor. The strongly coupled bulk theory requires that we dress the well-known semiclassical AdS/BCFT answer with boundary gravitons, turning the partition function into the form of Virasoro characters. Using this duality, we relate the brane tensions to the modular S-matrix elements of the dual BCFT and derive the transformation between gravitational solutions with different brane tensions under modular S action.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Development of a Griffin model of the advanced test reactor

In the pursuit of a higher fidelity deterministic simulation capability of the Advanced Test Reactor, it is important to have a fast yet accurate deterministic neutronics model. Here, to achieve this, we employed an advanced two-step method. The first step involves generating homogenized cross sections using OpenMC, a cutting-edge Monte Carlo neutron transport code. OpenMC offers excellent modular capabilities, allowing for easy component integration and flexibility in incorporating new designs into the model. The second step involves deterministic transport calculations, which are performed using Griffin, a reactor physics application based on the Multiphysics Object-Oriented Simulation Environment (MOOSE). To ensure the accurate spatial resolution and assignment of material cross sections, a Cubit-generated mesh for the Advanced Test Reactor is utilized as an intermediate step between the OpenMC and Griffin models; Griffin utilizes the mesh for its finite element solution, while OpenMC material identifications are written to the mesh file to be used in Griffin material assignments. Additionally, a Python-based script converts the cross sections generated by OpenMC into the ISOXML format required by Griffin. Initial comparisons using the Griffin diffusion solver indicated good agreement between the neutron multiplication factors obtained from the standalone OpenMC model and the Griffin model, with differences of less than 10 pcm in the 2D geometry configuration; it was later determined that this agreement was likely due to compensating effect and was more likely on the order of –700 pcm relative to the OpenMC solution. However, in three-dimensional calculations, an unacceptably large error (almost 8,000 pcm) was found in the Griffin solution with the diffusion solver. Subsequent calculations using Griffin’s discrete ordinates solver demonstrated substantially improved agreement, within 116 pcm of the OpenMC solution used to generate the cross sections for Griffin. Building on this capability, future work will seek to perform more detailed validation calculations. The ultimate goal is to evaluate both transient and multiphysics simulations of the reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Behavioral simulations and experimental evaluations of stress induced spatial nonuniformity of dynamic bulk modulus in additive friction stir deposited AA 6061

Additive friction stir deposition (AFSD) is a rapidly developing solid-state additive manufacturing (AM) technology that enables the fabrication of customized products on a relatively large scale. The unique forge-liked process offers high quality products with refined equiaxed microstructure and exceptional mechanical performance. However, in AFSD, the spatially distributed mechanical properties within a deposited layer have not been established so far, due to the lack of a suitable large-scale mapping method. In the present work, an ultrasonic dynamic-elasticity mapping method was employed to map the distribution of physical properties in a AFSD 6061 Al. Strong spatial asymmetries in elastographies were mainly due to the residual stresses. The origin of the asymmetries was investigated through thermo-mechanical simulations of the AFSD process. It was observed that majority of the asymmetries were associated with the mechanical residual stresses instead of the symmetric thermal residual stresses during linear deposition of the AFSD process. However, the thermal residual stresses can be manipulated to become asymmetric with a 90° turn in the linear deposition path, due to the difference between the levels of cooling along the edges of the inner and outer corners. Hence, the mechanical and thermo-mechanical residual stresses can be additive or subtractive depending on the direction of the turns. Here, such numerically predicted behaviors were also experimentally observed on the AFSD fabricated samples by ultrasonic elastography. Furthermore, additional preliminary studies on multi-layer AFSD fabrications show the asymmetric mechanical stresses generated during the deposition process on different layers generate constructive or destructive interference which results to spatially variable dynamic bulk modulus depending on the deposition orientations of layers.

36 MATERIALS SCIENCE↗

DOE OSTI2022

LES of HCCI combustion of iso-octane/air in a flat-piston rapid compression machine

Homogeneous Charge Compression Ignition (HCCI) engines promise better efficiency and cleaner emissions than conventional piston engines, but can be challenging to control. Rapid compression machines (RCM) provide a simplified configuration for investigating HCCI combustion behavior, which is necessary for effective control of engine ignition timing and peak pressures. Here, in this study, we assess the utility of large eddy simulations (LES) for predicting HCCI combustion in a 3-D configuration. To this end, LES with finite-rate chemistry employing a 99-species iso-octane/air mechanism of two RCM operating conditions are performed. The RCM configuration under consideration was designed by Strozzi et al. with a flat piston to introduce large amounts of thermal stratification representative of realistic HCCI engine conditions, through the generation of corner vortices. It is shown that the simulation provides reasonable agreement with temperature fluctuations (7% difference), as well as ignition delay in the short ignition case (1 ms difference), while the long ignition case (35 ms difference) highlights more substantial deficiencies that are still within the expected uncertainty from the employed chemical mechanism. Flame propagation modes predicted by LES agree with experimental observations: spontaneous ignition is seen in the short ignition case, while deflagration is more prominent in the long ignition case. Analysis of global and local quantities classify the short ignition case in a mixed ignition regime, and the long ignition case in the mild ignition regime. These results demonstrate the utility of FRC-LES for investigations of multimode combustion regimes of HCCI combustion in a 3-D configuration.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Probing the Damage Zone at Parkfield

Rocks are heterogeneous materials that exhibit nonlinear elastic (anelastic) behavior at scales ranging from the laboratory to Earth. In the laboratory, typical, complex relationships exist between stress and strain that include hysteresis, finite relaxation times, strain rate, and history dependence. These behaviors are linked to important characteristics such as stress, porosity, permeability, material integrity, and material failure. In this work, we adopted a “pump-probe” type experiment common in laboratory studies, using solid earth tides as the low-frequency pump and empirical Green's function as the high-frequency probe. By probing the velocity at different points in the pump cycle, we constrained important information about the strain-modulus relationship. Near the San Andreas Fault, we observed strongly nonlinear elastic behavior that characterizes the damage zone. We also constrained important aspects of hysteretic behavior that are related to damage properties and possibly pore pressure. Away from the fault, the nonlinear behavior is diminished.

58 GEOSCIENCES↗

DOE OSTI2022

Fluid and hybrid simulations of the ionization instabilities in Hall thruster

Low-frequency axial oscillations in the range of 5–50 kHz stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large-scale oscillations of neutral and plasma density, the exact mechanism(s) of the instabilities remain unclear. To gain further insight into the physics of the breathing mode and evaluate the role of kinetic effects, a one-dimensional time-dependent full nonlinear low-frequency model describing neutral atoms, ions, and electrons is developed in full fluid formulation and compared to the hybrid model in which the ions and neutrals are kinetic. Both models are quasi-neutral and share the same electron fluid equations that include the electron diffusion, mobility across the magnetic field, and the electron energy evolution. The ionization models are also similar in both approaches. Further, the predictions of fluid and hybrid simulations are compared for different test cases. Two main regimes are identified in both models: one with pure low-frequency behavior and the other one, where the low-frequency oscillations coexist with high-frequency oscillations in the range of 100–200 kHz, with the characteristic time scale of the ion channel fly-by time, 100–200 kHz. The other test case demonstrates the effect of a finite temperature of injected neutral atoms, which has a substantial suppression effect on the oscillation amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Leveraging neural control variates for enhanced precision in lattice field theory

Results obtained with stochastic methods have an inherent uncertainty due to the finite number of samples that can be achieved in practice. In lattice QCD this problem is particularly salient in some observables like, for instance, observables involving one or more baryons and it is the main problem preventing the calculation of nuclear forces from first principles. The method of control variables has been used extensively in statistics and it amounts to computing the expectation value of the difference between the observable of interest and another observable whose average is known to be zero but is correlated with the observable of interest. Recently, control variates methods emerged as a promising solution in the context of lattice field theories. In our current study, instead of relying on an educated guess to determine the control variate, we utilize a neural network to parametrize this function. Using 1 + 1 dimensional scalar field theory as a testbed, we demonstrate that this neural network approach yields substantial improvements. Notably, our findings indicate that the neural network ansatz is particularly effective in the strong coupling regime. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2021

Charge radii of the nucleon from its flavor dependent Dirac form factors

In this report we have determined the proton and the neutron charge radii from a global analysis of the proton and the neutron elastic form factors, after first performing a flavor decomposition of these form factors under charge symmetry in the light cone frame formulation. We then extracted the transverse mean-square radii of the flavor dependent quark distributions. In turn, these are related in a model-independent way to the proton and neutron charge radii but allow us to take into account motion effects of the recoiling nucleon for data at finite but high momentum transfer. In the proton case we find $\langle r_p \rangle$ = 0.852±0.002 (stat.) ± 0.009 (syst.) (fm), consistent with the proton charge radius obtained from muonic hydrogen spectroscopy. The current method improves on the precision of the $\langle r_p \rangle$; extraction based on the form factor measurements. Furthermore, we find no discrepancy in the $\langle r_p \rangle$ determination among the different electron scattering measurements, all of which, utilizing the current method of extraction, result in a value that is consistent with the smallest $\langle r_p \rangle$ extraction from the electron scattering measurements. Concerning the neutron case, past results relied solely on the neutron-electron scattering length measurements, which suffer from an underestimation of underlying systematic uncertainties inherent to the extraction technique. Utilizing the present method we have performed the first extraction of the neutron charge radius based on nucleon form factor data, and we find $\langle r^2_n \rangle$ = -0.122±0.004 (stat.) ± 0.010 (syst.) (fm 2 ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

QCD equation of state at finite chemical potentials for relativistic nuclear collisions

In this work, we review the equation of state of QCD matter at finite densities. We discuss the construction of the equation of state with net baryon number, electric charge, and strangeness using the results of lattice QCD simulations and hadron resonance gas models. Its application to the hydrodynamic analyses of relativistic nuclear collisions suggests that the interplay of multiple conserved charges is important in the quantitative understanding of the dense nuclear matter created at lower beam energies. Several different models of the QCD equation of state are discussed for comparison.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

FY23 Simulation of Elastic-Plastic Failure Propagation

This memo summarizes the simulation of ductile failure propagation work conducted under the ASC project “V&V of Ductile Failure” conducted during FY 23. Physically, the failure propagation consists of crack propagation in the material. In the numerical setting—specifically in a finite element model—propagation can be accomplished through element death when critical conditions occur locally at an element that is then deleted from the simulation. The validation of the finite element models is evaluated by direct comparison between the experimental and simulation results regarding the rate of crack growth and its influence on the load-deflection response of the specimens tested. This work considers two geometries that display stable crack propagation under displacement-controlled conditions. The first geometry consists of hat specimens loaded in compression with nominally identical geometries but made with three different materials: Steel A286, Al 7075-T651 and 304L stainless steel. The three materials represent a range of ductility values that affect the response and crack propagation within the specimen. The crack induced propagates under an essentially mode-II type of deformation. The second geometry consists of a pre-cracked 304L stainless steel compact tension test specimen loaded so as to induce a mode-I deformation at the crack.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Validating corrosion models: A comparison of governing equations

Experimental validation of Finite Element Method (FEM) models varying electrochemical governing equations, inclusion of chemical reactions, and time on the resultant damage profile for two galvanic couples is explored. Two anode materials (Magnesium AZ31 and Carbon Steel) in contact with a cathode (Stainless Steel 304 L) were modeled in/exposed to NaCl (1 and 0.1 M respectively for the anode materials) for up to one week. The physics approach, inclusion of chemical reactions, and the boundary conditions required to accurately represent the damage profile in FEM models depended on the galvanic couple materials and, ultimately, the corrosion rate. For high rates of corrosion (i.e., magnesium anode), the Nernst-Planck equation with Electroneutrality was sufficient to describe the damage, while, for low rates of corrosion (i.e., carbon steel anode), the Laplace equation was sufficient. In all cases, the most complete governing equation (Nernst-Planck-Poisson Equation) was not necessary to accurately describe the damage. Precipitation reactions in solution also played a critical role in the predicted damage profile, especially for high corrosion rate systems. Finally, for short time periods (< 6 h), the choice of governing equations does not significantly influence damage profile results. Overall, the choice of physics to reduce error in simulations relies on the boundary conditions, geometry, conductivity of the solution, electrochemical potential differences, and time of exposure. The above results are discussed with regard to accuracy and computational savings.

Carbon steel↗

DOE OSTI2021

Finite Element Analysis (FEA) for Water-Foam Fracturing of Granite Rock

In addition to the foam data that were obtained from literature and that were collected from the current study, simulation data was also generated from finite element analysis (FEA) conducted in this study using COMSOL Multiphysics software. The FEA models were built to simulate the experiments conducted at Oak Ridge National Laboratory (ORNL) on cement and granite samples. In these FEA models, temperature was kept at ambient while the pressure profile resembled the loading conditions during the ORNL experiments, where pressure was either monotonically increased or applied cyclically. The cement material was used as a model material and was used to study Von Mises stress and tensile stress distribution for different bore hole length geometry using a parametric sweep with water as fracturing fluid using solid-fluid interaction module. For the granite material, FEA models were developed for stress analysis of cylindrical samples with water or foam fluids. The solid mechanics module in COMSOL was implemented to solve for Von Mises stress and tensile stress. The fluid-structure interaction module was implemented to solve for water-foam interaction on granite cylinder with addition of fluid-loading on structure, i.e., large deformation in solid mechanics with no impact on fluid deformation. Foam was considered as a pseudo single-phase compressible fluid for which material properties were calculated from water and gas (nitrogen) phases. The density of foam is calculated as a function of the densities of water and nitrogen, while viscosity is a function of temperature. Four types of FEA analyses were modelled: 1. Monotonic injection with water 2. Monotonic injection with foam 3. Cyclic injection with water 4. Cyclic injection with foam All the COMSOL files are converted to a zip file which is save in .mph.

15 GEOTHERMAL ENERGY↗

DOE OSTI2023

An assessment of the utility of multirate time integration for the modeling of laser powder bed fusion

Finite element simulation of the laser powder bed fusion process is made challenging by the inherently multiscale nature of the process. When using the typical global time stepping techniques, slowly-evolving regions of the domain receive the same numerical treatment as the regions with the highest temperature rates. The current work details the implementation and evaluation of an implicit multirate method which is able to advance different regions of the domain with distinct time steps, depending on their current solution rate. Previous work indicates that this representation of the temporal scales of the problem can lead to significant reductions in wall clock run time, and it is shown herein that multirate time integration, when used with a uniform process-scale mesh, can result in speedups of approximately 19, 42, and 87 times, for domains with edge lengths of approximately 1 mm, 2 mm, and 5 mm, respectively. When used in conjunction with $\ h$-refinement (limited to two levels of refinement), the resulting speedups (taken relative to the uniform mesh) are around 28, 85, and 665 times. The method is demonstrated to converge as indicated by the literature, and its use with an AM-Bench domain is demonstrated.

42 ENGINEERING↗

DOE OSTI2023

Effect of sample size on the maximum value distribution of fatigue driving forces in metals and alloys

An analytical framework is presented to predict the effects of sample size on the maximum value distribution (MVD) of the driving forces for fatigue crack formation in metals and alloys. The distribution of the maximum driving force for fatigue crack formation over the domain follows the generalized extreme value theory in the limit as the domain size increases to infinity. Here, a simulation-based analysis of microstructure influences on fatigue resistance for polycrystalline metals and alloys is very costly, and reaching those limits is intractable. This work models the MVD of Fatigue Indicator Parameters (FIPs), which serve as surrogate measures for the driving force for fatigue crack formation, at finite sample sizes prior to their convergence to a limiting extreme value distribution. Large-scale crystal plasticity finite element (CPFE) simulations of FCC Al 7075-T6 with microstructure realizations of various sizes are incorporated to calibrate and evaluate the developed framework, and a total of ∼6.5 million grains of Al 7075-T6 are examined. The calibrated analytical solution agrees well with the brute force Monte Carlo simulation results extracted from the CPFE simulations. Furthermore, the developed formulation can predict the MVD of FIPs for different sample sizes using a size-dependent parameter, and it is capable of accurately extrapolating the MVD of FIPs for much larger microstructure sample sizes than the size used for its calibration.

Crystal plasticity↗