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DOE OSTI2024

Efficient sensitivity analysis of the thermal profile in powder bed fusion of metals using hypercomplex automatic differentiation finite element method

Rapid cyclic temperature fluctuation occurring in powder bed fusion of metals using a laser beam (PBF-LB/M) influences the formation of flaws in printed parts. Consequently, there is a pressing need to enhance the quality of printed parts by developing innovative methodologies that can predict thermal histories and help uncover the intricate relationships between process parameters and thermal profiles. Sensitivity Analysis (SA) emerges as an essential tool for this, offering the potential for process optimization and enhanced quality control. Nonetheless, conventional SA methodologies often incur in excessive computational costs and potential numerical approximation errors. Here, to address this technical challenge, we present a novel method for SA that integrates the HYPercomplex-based Automatic Differentiation (HYPAD) technique with transient thermal simulations conducted via the finite element method (FEM). Leveraging this methodology, we efficiently and accurately perform SA for PBF-LB/M processes in a post-processing step. Compared to traditional methods like Finite Differences (FD), HYPAD-FEM required 96 % less computational time for obtaining sensitivities for 22 process parameters, under a comparative study conducted within the context of the 2018–02 AM benchmark of the National Institute of Standards and Technology. In summary, HYPAD-FEM offers superior efficiency and accuracy in SA over conventional methods, delivering the best sensitivity of a model without the need for step-size selection and problem or parameter-based implementations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Minimizing thickness variation in monolithic U-10Mo fuel foil and Zr interlayer during hot rolling: A microstructure-based finite element method analysis

Low-enriched uranium alloyed with 10 wt. % molybdenum (U-10Mo) has been identified as a promising alternative to highly enriched uranium fuel for the United States’ high performance research reactors. The monolithic U-10Mo fuel plate consists of a metallic U-10Mo fuel foil with a 25 µm Zr interlayer and a relatively thick cladding of aluminum alloy 6061. The Zr interlayer is typically applied during the hot co-rolling process, and this process dictates the uniformity of the Zr interlayer. Thickness variation observed in the U-10Mo and Zr interlayer has been attributed to several sources: the initial grain size of the U-10Mo castings, can materials, rolling temperature, inhomogeneous molybdenum content, and porosity in the cast U-10Mo. This thickness variation limits the ability to meet the dimensional specification; thus, a better understanding of the factors causing the nonuniform thickness is needed. In this work, we used a novel, microstructure-based finite element method to model the hot rolling process to address these concerns. Grain microstructures in U-10Mo were tessellated and explicitly considered in the finite element model. Each grain was assigned a random material property to mimic the grain strength variations induced by different grain orientations. Simulations were performed using six steel can thicknesses, four grain sizes, and with or without a Zr interlayer to investigate the influences of those variables on the thickness nonuniformity. The simulation results showed that a thinner steel can and finer U-10Mo grain size reduce thickness variations in both the U-10Mo fuel foil and Zr interlayer. The direct findings from the simulations and analysis can be used to optimize the hot rolling schedule, reduce fabrication defects, and meet the dimensional specifications. The proposed microstructure-based finite element model can be also coupled with experimental microstructure characterization data, images, and models to simulate multi-pass hot rolling.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Factors and Considerations for Modeling Loss of a GaN-based Inverter

The article investigates the impacts of four often-neglected factors on the loss model of a GaN-based full-bridge inverter: parasitic capacitance of the devices, dynamics of junction temperature (Tj) under time-varying power dissipation (Ploss), case temperature estimation, and detailed considerations of the passive components. Procedures to calculate the converter loss considering the above factors are proposed and implemented. A 4.5-kW hard-switching inverter prototype using gallium nitrite (GaN) high-electron-mobility transistors is used to experimentally demonstrate the impact of each factor on the converter loss model. Furthermore, it is found that the accuracy of a converter loss model is mainly affected by the passive components at the light load condition, whereas the thermal and loss models of the active components become the major factors as the output power increases. The results show that after considering the above factors, the converter loss discrepancy between calculation and measurement can be reduced from 30.6 W (28%) to 2.5 W (less than 3%) at heavy load (Po = 4.5 kW), while at the light load condition (Po = 500 W), it is reduced from 3.9 W (28%) to 2.6 W (16%). Furthermore, the difference between simulated and measured case temperature of the GaN devices is within 6 °C.

42 ENGINEERING↗

DOE OSTI2022

An IIPG-based finite element framework in MOOSE for modeling fiber reinforced composite failure governed by extrinsic cohesive laws

Fiber reinforced composites (FRC) are widely applied to many important engineering structures such as silicon carbide ceramic matrix composite (SiC CMC) of nuclear fuel claddings. Many material and structure failures are initiated at the interface between two distinctive materials, such as the debonding of interfaces of matrix/fiber of composites or bulk matrix/inclusion in metals at micro-scales. Accurate and robust modeling of these interface failures is critical to the development of novel material and structure with improved functionality. This paper presents a discontinuous Galerkin (DG) finite element method based on the Incomplete Interior Penalty scheme and its implementation in MOOSE for modeling material interface behaviors. The proposed method naturally accommodates important extrinsic cohesive zone material models and is capable of modeling the failures of material interfaces across which material properties are highly distinctive. We demonstrate a good performance of the proposed method using single fiber and multiple fiber debonding problems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Assessing the Impact of a Novel TBC Material on Heat Transfer in a Spark Ignition Engine through 3D CFD-FEA Co-Simulation Routine

Thermal barrier coatings (TBCs) have been of interest since the 1970s for application in internal combustion (IC) engines. Thin TBCs exhibit a temperature swing phenomenon wherein wall temperatures dynamically respond to the transient working-gas temperature throughout the engine cycle, thus reducing the temperature difference driving the heat transfer. Determining these varying wall temperatures is necessary to evaluate and study the effect of coatings on wall heat transfer. This study focuses on developing a 3D computational fluid dynamics (CFD)-finite element analysis (FEA) coupled simulation, or co-simulation, routine to determine the wall temperatures of a piston coated with a thin TBC layer subject to spark ignition combustion heat flux. A CONVERGE 3D-CFD model was used to simulate the combustion process in a single-cylinder, light-duty experimental spark ignition (SI) engine. Transient piston heat transfer analysis was conducted using ABAQUS, a FEA package, under the simulated combustion heat flux load. The effect of the temperature swing phenomenon due to this TBC layer was observed in a CFD simulation by implementing the FEA results as the piston thermal boundary conditions. The boundary conditions were passed between the CFD and FEA tools until a quasi-steady state solution was achieved. Furthermore, a reduction in wall heat transfer was observed due to a reduced temperature difference between the wall and the working gas.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Microwave Cavity Simulation Using Ansys HFSS

The design of microwave cavity detectors for axion dark matter research is often accomplished using advanced full-wave electromagnetic simulation software tools. These tools provide a cost-effective approach to evaluate a wide variety of cavity configurations, frequency tuning mechanisms, and conductive or dielectric materials and coatings. One simulation software package used for this application is Ansys High Frequency Structure Simulator (HFSS), which is based upon the well-established finite element method. HFSS includes numerous features useful for microwave cavity design such as parametric geometry modeling, adaptive meshing algorithm, curvilinear mesh elements, driven modal and eigenmode matrix solvers, and optimization algorithms. This paper describes the use of the HFSS software to simulate microwave cavities for axion haloscope detectors, with an example tutorial for a cylindrical cavity. Excellent agreement between the simulated and analytical results is shown for the resonant frequency, quality factor, and form factor.

Ansys HFSS, Cavity simulation, finite element mode↗

DOE OSTI2022

Measurement and Simulation of the Magnetic Fields from a 555 Timer Integrated Circuit Using a Quantum Diamond Microscope and Finite-Element Analysis

Quantum diamond microscope (QDM) magnetic field imaging is an emerging interrogation and diagnostic technique for integrated circuits (ICs). To date, the ICs measured with a QDM have been either too complex for us to predict the expected magnetic fields and benchmark the QDM performance or too simple to be relevant to the IC community. In this paper, we establish a 555 timer IC as a “model system” to optimize QDM measurement implementation, benchmark performance, and assess IC device functionality. To validate the magnetic field images taken with a QDM, we use a spice electronic circuit simulator and finite-element analysis (FEA) to model the magnetic fields from the 555 die for two functional states. Furthermore, we compare the advantages and the results of three IC-diamond measurement methods, confirm that the measured and simulated magnetic images are consistent, identify the magnetic signatures of current paths within the device, and discuss using this model system to advance QDM magnetic imaging as an IC diagnostic tool.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

CARDINAL

Cardinal is a code that automates the workflow for iteratively solving neutral particle transport via the OpenMC code and computational fluid dynamics via the NekRS code within the Multiphysics Object Oriented Simulation Environment (MOOSE), a finite element framework for solving general partial differential equations. Cardinal establishes a mapping between the Monte Carlo geometry representation used in OpenMC and the spectral element mesh used in NekRS to other physics applications built upon the MOOSE framework, allowing high-resolution particle transport and fluid dynamics physics feedback to the MOOSE application ecosystem. Heat generation rates as solved by OpenMC are used as heat sources in MOOSE, while the temperature and density fields from NekRS are used as conjugate heat transfer boundary conditions and/or source fields in MOOSE. OpenMC, Nek5000, and MOOSE are open source, community-developed simulation codes.

NOVAK, APRILJEAN RODGERS↗

DOE OSTI2020

Validation of high-fidelity ion cyclotron range of frequencies antenna coupling simulations in full 3D geometry against experiments in the ASDEX Upgrade tokamak

We address the validation of finite elements ion cyclotron range of frequencies (ICRF) antenna coupling simulation against experiments performed in the ASDEX Upgrade tokamak. Measurements of the loading resistance in ICRF-heated, magnetically-perturbed 3D plasma discharges are compared against numerical predictions of the RAPLICASOL code. To this end, the 3D induction field and the 3D density profile are modeled by concatenating the PARVMEC, BMW and EMC3-EIRENE codes. The 3D density is input to RAPLICASOL, where full-wave simulations are performed on a finite element mesh retaining full 3D geometry in the ICRF antenna model and the plasma description. The results are further compared with RAPLICASOL simulations using a 1D density profile as measured at the outboard midplane in the same experiments. We find that simulations using a 1D density profile overestimate the change in loading resistance by a factor of ~197 -248%, while simulations using the full 3D density profile are in agreement with experiments within a factor ~16%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Evaluation of accuracy and convergence of numerical coupling approaches for poroelasticity benchmark problems

Accurate modeling of subsurface flow and transport processes is vital as the prevalence of subsurface activities such as carbon sequestration, geothermal recovery, and nuclear waste disposal increases. Computational modeling of these problems leverages poroelasticity theory, which describes coupled fluid flow and mechanical deformation. Although fully coupled monolithic schemes are accurate for coupled problems, they can demand significant computational resources for large problems. In this work, a fixed stress scheme is implemented into the Sandia Sierra Multiphysics toolkit. Two implementation methods, along with the fully coupled method, are verified with one-dimensional (1D) Terzaghi, 2D Mandel, and 3D Cryer sphere benchmark problems. The impact of a range of material parameters and convergence tolerances on numerical accuracy and efficiency was evaluated. Overall the fixed stress schemes achieved acceptable numerical accuracy and efficiency compared to the fully coupled scheme. However, the accuracy of the fixed stress scheme tends to decrease with low permeable cases, requiring the finer tolerance to achieve a desired numerical accuracy. For the fully coupled scheme, high numerical accuracy was observed in most of cases except a low permeability case where an order of magnitude finer tolerance was required for accurate results. Finally, a two-layer Terzaghi problem and an injection–production well system were used to demonstrate the applicability of findings from the benchmark problems for more realistic conditions over a range of permeability. Simulation results suggest that the fixed stress scheme provides accurate solutions for all cases considered with the proper adjustment of the tolerance. Furthermore, this work clearly demonstrates the robustness of the fixed stress scheme for coupled poroelastic problems, while a cautious selection of numerical tolerance may be required under certain conditions with low permeable materials.

58 GEOSCIENCES↗

DOE OSTI2020

HPC for the EEC: Industrial Trade Tools for the Aging Energy Infrastructure

The petrochemical and refining sectors are challenged with reliably delivering safer and cleaner energy to US consumers, while meeting an ever-growing global demand. The petrochemical and refining infrastructure in the USA is aging, and corrosion and damage mechanisms are constant threats to mechanical integrity, safety, and profitability. However, governments and industry stakeholders are reluctant to replace or upgrade the existing infrastructure due to the immense cost. To better understand and mitigate the risks of aging energy infrastructure, strong technical analysis capabilities, combined with optimized monitoring and decision making, is critical. Today, this is accomplished via complex simulations and data analysis. To this end, advanced High-Performance-Computing (HPC) software will be leveraged and integrated in easy-to-use industrial trade tools, to lower the barrier for new users, increase the ease of access for experienced users, and allow for smarter decisions to be made in the midstream and downstream energy sectors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Computationally inexpensive part-scale thermal history of additive friction-stir deposition

This study presents an analytical model for steady-state power generation and tool heat loss in additive friction-stir deposition (AFSD), developed to enable part-scale thermal simulation while remaining computationally inexpensive. The model predicts total generated power, yielding 3.7–4.7 kW across deposition temperature setpoints of 400–460 °C for the deposition of AA6061 with a Be-Cu tool. This corresponds to 90–95% of the reported spindle power. Tool heat loss is experimentally determined by calibrating a steady-state energy balance between the generated power, the substrate-deposition thermal gradient, and a temperature dependent tool heat loss term: q tool (T) = a + b (T - 400°C) with a = 2.7 x 10 6 Wm -2 and b = 9.5 x 10 3 Wm -2 K -1 . The calibration indicates that about 69% of the generated heat is conducted into the tool for this configuration, which is much higher than previously reported. The calibrated heat-source is implemented in finite element software (Adamantine) to simulate the transient thermal history of a 100 cm 3 representative build in 8 min on a standard desktop (at 0.635 mm build-height resolution). For the first three layers, the substrate temperatures between simulation and experiment are within 10% mean absolute percentage error. Sensitivity analysis indicates that uncertainties in average deposition temperature and deformation localization (stir-zone geometry, depth, and spatial dependance of strain-rate and flow stress) dominate model variance, motivating additional experimental verification.

Additive Friction-Stir Deposition↗

DOE OSTI2025

Mechanistic Multiscale Uncertainty Propagation in Support of Accelerated Fuel Qualification

Taking a nuclear fuel concept through the research, development, and qualification stages has historically taken on the order of 20 to 25 years because of extensive irradiation tests required for a variety of conditions. The concept of accelerated fuel qualification (AFQ) has been proposed to increase the innovation pace for nuclear fuels. The goal of AFQ is not to replace the traditional qualification approach but rather to reduce the total number of experiments required to ensure approval from the regulatory authority. Of the many AFQ approaches being explored, advanced modeling—and, in particular, mechanistic modeling—is in a uniquely cross-cutting position to reduce the number of required integral tests through the inclusion of separate-effects testing, while helping to extrapolate reactor performance during rare events. We make the case that propagation of uncertainty through various computational length scales helps contextualize mechanistic modeling. We will utilize UO 2 fission gas diffusion predictions from the atomistically informed cluster dynamics code Centipede to inform fuel performance rodlet simulations using the BISON finite element code as the metric for showing how multiscale mechanistic uncertainty quantification can help reduce uncertainty in fuel performance. In conclusion, by quantifying uncertainty and its reduction through multiscale modeling, the qualification process may be accelerated through the reduction of costly irradiation experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Simulation studies of a full-ring, CZT SPECT system for whole-body imaging of 99m Tc and 177 Lu

Single photon emission computed tomography (SPECT) is an imaging modality that has demonstrated its utility in a number of clinical indications. Despite this progress, a high sensitivity, high spatial resolution, multi-tracer SPECT with a large field of view suitable for whole-body imaging of a broad range of radiotracers for theranostics is not available. With the goal of filling this technological gap, we have designed a cadmium zinc telluride (CZT) full-ring SPECT scanner instrumented with a broad-energy tungsten collimator. The final purpose is to provide a multi-tracer solution for brain and whole-body imaging. Our static SPECT does not rely on the dual- and the triple-head rotational SPECT standard paradigm, enabling a larger effective area in each scan to increase the sensitivity. We provide a demonstration of the performance of our design using a realistic model of our detector with simulated body-sized phantoms filled with 99m Tc and 177 Lu. Our SPECT design can resolve 7.9 mm rods for 99m Tc (140 keV) and 9.5 mm for 177 Lu (208 keV) in a hot-rod Derenzo phantom with a 3-min exposure and reach an image contrast of 78% for 99m Tc and 57% for 177 Lu using the NEMA IQ phantom with a 6-min exposure. Our modified scatter correction shows an improved contrast-recovery ratio compared to a standard correction. In this paper, we demonstrate the good performance of our design for whole-body imaging purposes. This adds to our previous demonstration of improved qualitative and quantitative 99m Tc imaging of brain perfusion and 123 I imaging of dopamine transport with respect to state-of-the-art NaI dual-head cameras. We show that our design provides similar IQ and contrast to the commercial full-ring SPECT VERITON for 99m Tc. Regarding 177 Lu imaging of the 208 keV emissions, our design provides similar contrast to that of other state-of-the-art SPECTs with a significant reduction in exposure. In conclusion, the high sensitivity and extended energy range up to 250 keV makes our SPECT design a promising alternative for clinical imaging and theranostics of emerging radionuclides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

An extended/generalized phase-field finite element method for crack growth with global-local enrichment

In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.

multiscale↗

DOE OSTI2021

On the competitive antagonism effect in combined chloride-sulfate attack: A numerical exploration

Highlights: • A chemo-physical-mechanical method based on thermodynamic modelling is implemented. • The contradicting findings from reported experiments are numerically explored. • The competitive antagonism effect is time-dependent rather than a conclusive term. • The competitive antagonism effect is quantifiable with a novel assessment criterion. It is of tremendous difficulty to draw a conclusive verdict on the complex process of mutual interference regarding the combined chloride-sulfate attack on concrete, where many have explored the topic, but contradicting results have been reported. In this paper, by taking advantages of the chemo-physical-mechanical method, based on the robust technique of thermodynamic modelling, the competitive antagonism effect in combined chloride-sulfate attack is investigated. Firstly, a range of reported tests are numerically modelled to demonstrate the effectiveness of the employed method in interpreting those opposing and diverse experimental outcomes. More importantly, a fresh conjecture incorporating a novel assessment criterion for the competitive antagonism effect is proposed and supported through a carefully designed illustrative example. Based on the numerical exploration, unique findings and implications for future engineering practices are revealed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

In-situ strain behavior and BISON simulations of Zircaloy cladding subjected to temperature cycling separate-effects tests in a steam environment

Understanding fuel system performance during anticipated transients without scram (ATWSs) in boiling water reactors (BWRs) is necessary for refining current and future safety limits. High-fidelity material models and simulations are fundamental to rigorous assessment of zirconium-based cladding performance. However, experimental thermomechanical data during simulated ATWSs to validate these modes are limited. To provide relevant in-situ data, Zircaloy-4 cladding was subjected to cyclic heating in a steam environment to simulate an out-of-pile BWR ATWS. Digital image correlation was used to capture the cladding strain behavior in-situ for comparison against simulations using the BISON finite element code. Conventional high-temperature models were compared using multiple schemes to gain a better understanding of the applicability of three BISON models to BWR ATWS: (1) the default combination of creep models in BISON, (2) the high-temperature Erbacher model alone, and (3) the low-temperature Limback-Andersson model alone. The cases run with the Limback-Andersson model alone produced the lowest root mean square error (RMSE). The lowest RMSE for the Limback-Andersson model alone was 0.659%, and the highest RMSE reported was 4.22%. A data gap within the model in the temperature regime of interest was also identified, and to account for this gap, the current model in BISON is linearly interpolated between two separate datasets. In conclusion, this evaluation highlights the need to either develop a new model or to improve the existing model to capture transient creep effects resulting from a cyclic temperature transient.

Anticipated transient without SCRAM↗

DOE OSTI2023

Confinement time and ambipolar potential in a relativistic mirror-confined plasma

Advanced aneutronic fusion fuels such as proton-Boron 11 tend to require much higher temperatures than conventional fuels like deuterium–tritium. For electrons, the bulk plasma temperature can approach a substantial fraction of the rest mass. In a mirror confinement system, where the electrons are confined by an ambipolar potential of at least five electron temperatures, the tail electrons which can escape the potential are fully relativistic, which must be taken into account in calculating their confinement. In this paper, simple estimates are employed to extend the scaling of the confinement time into the relativistic regime. By asymptotically matching this scaling to known solutions in the non-relativistic limit, accurate forms for the confinement time (and thus, the ambipolar potential) are obtained. Furthermore, these forms are verified using finite-element-based Fokker–Planck simulations over a wide range of parameters. Comparing relativistic and nonrelativistic mirror-confined plasmas with the same ratio of confining potential |eΦ| to electron temperature T e and the same mirror ratio R, the net result is a decrease in the confinement time due to relativistic effects by a factor of S ≡ (1 + 15T e /8m e c 2 )/(1 + 2|eΦ|/m e c 2 )⁠.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗