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At least 271 records · Page 15

LAROMance Grade 91 Model Integration in NEML2

New reactor designs are targeting higher operating temperatures for increased thermal efficiency when compared to the current fleet of light water reactors. Designing structural components for these high temperature environments with reliable long-term operations requires material models that can accurately capture the deformation mechanisms active in these environments. The LAROMance surrogate material models are based on a database of mechanistic crystal plasticity simulations for high-temperature conditions. Inputs to the LAROMance models reflect the microstructural pedigree of the material, like dislocation densities and precipitate contents. Based on the evolution of these microstructural features, the LAROMance model provides the engineering scale constitutive model response. The LAROMance model was recently parameterized for Grade 91, a high temperature alloy. In the present work, the Grade 91 LAROMance model is implemented in the New Material Model Library, version 2 (NEML2). NEML2 provides a modular way to build material models from smaller blocks and was developed to vectorize the material update to efficiently run on modern computational architectures with graphics processing unit accelerators. NEML2 constitutive models can be used in simulations based on the multiphysics object-oriented simulation environment (MOOSE). This report provides details on the implementation of the Grade 91 LAROMance model in NEML2 and its verification of engineering scale finite element simulations in MOOSE.

42 - ENGINEERING↗

Evolution of Microstructure and Creep Behavior in an Fe-Ni-Cr-Nb-C Alloy during Service in Hydrocarbon Cracker Tubes

Heat resistant, cast austenitic Fe-Ni-Cr-Nb-C alloy tubes are used by the petrochemical industry to transport hydrocarbons at temperatures between 850 and 1050 °C. Exposure to carbon from the process stream and nitrogen from the air causes severe carburization and nitridation in the tube walls, which influences creep resistance and degrades their ductility. A better understanding of these processes would enable their service life to be extended. To this end, we report the results of an experimental and computational study of the changes in microstructure and creep behavior in a representative alloy during service. The microstructure of the fresh material is compared to that of 8- and 10-year-old tubes. The results confirm the presence of M{sub 23}C{sub 6}, M{sub 7}C{sub 3}, and M{sub 2}(CN) phases reported in prior studies, and also reveal the nucleation and growth of the carbo-nitride phase M{sub 6}(CN). We show that the spatial variations of carbide and nitride particle volume fractions in aged tubes can be predicted by a simple reaction–diffusion equation. In addition, the uniaxial compressive creep response of the fresh and aged tubes was obtained as functions of temperature and strain rate. The materials deform by power-law creep, with strain rate versus stress relation as ε-dot =Aσ{sup n}. Aging reduces the stress exponent from n = 8 in fresh tubes to n = 5 in aged tubes, and also reduces the pre-exponential coefficient A. Tests on model alloys with composition identical to that of the matrix combined with finite element simulations of creep in model microstructures reveal that Cr depletion is responsible for the change in stress exponent, while the change in A is caused by the increase in particle volume fraction. By combining the microstructure-scale simulations of creep with the predictions of the reaction–diffusion model of microstructure evolution, the creep behavior of tubes left in service beyond 10 years is estimated.

36 MATERIALS SCIENCE↗

Real-space simulations of the hyperbolic plasmon polaritons in 1T′ tungsten ditelluride

Recent discoveries of hyperbolic surface plasmon polaritons (SPPs) in 1T′ WTe 2 have garnered significant attention in 2D materials and nanophotonics. In this study, we employ finite-element simulations to investigate the real-space characteristics of hyperbolic SPPs in thin WTe 2 flakes. Our results show that the SPPs exhibit a pronounced sensitivity to excitation energy and sample thickness. By analyzing the plasmonic field patterns, we extract key plasmonic parameters including plasmon wavelengths, hyperbolic angles, and plasmonic figures of merit. In addition, we examine SPP modes in stacked WTe 2 flakes with varying twist angles, demonstrating that the plasmonic field patterns can be effectively tuned by adjusting the twist angle. Notably, as the twist angle increases, the SPPs undergo a topological transition from open hyperbolic modes to closed elliptic modes. This twist-engineering capability offers promising potential for the development of tunable plasmonic devices based on WTe 2 .

2D materials↗

Parametric analysis of plastic strain and force distribution in single pass metal spinning

Metal spinning also known as spin forming is one of the sheet metal working processes by which an axis-symmetric part can be formed from a flat sheet metal blank. Parts are produced by pressing a blunt edged tool or roller on to the blank which in turn is mounted on a rotating mandrel. This paper discusses about the setting up a 3-D finite element simulation of single pass metal spinning in LS-Dyna. Four parameters were considered namely blank thickness, roller nose radius, feed ratio and mandrel speed and the variation in forces and plastic strain were analysed using the full-factorial design of experiments (DOE) method of simulation experiments. For some of these DOE runs, physical experiments on extra deep drawing (EDD) sheet metal were carried out using En31 tool on a lathe machine. Simulation results are able to predict the zone of unsafe thinning in the sheet and high forming forces that are hint to the necessity for less-expensive and semi-automated machine tools to help the household and small scale spinning workers widely prevalent in India.

36 MATERIALS SCIENCE↗

Ultrasonic estimation of the contact angle of a sessile droplet

Radiation of energy by large amplitude leaky Rayleigh waves is regarded as one of the key physical mechanisms regulating the actuation and manipulation of droplets in surface acoustic wave (SAW) microfluidic devices. The interaction between a SAW and a droplet is highly complex and is presently the subject of extensive research. This paper investigates the existence of an additional interaction mechanism based on the propagation of quasi-Stoneley waves inside sessile droplets deposited on a solid substrate. In contrast with the leaky Rayleigh wave, the energy of the Stoneley wave is confined within a thin fluid layer in contact with the substrate. The hypothesis is confirmed by three-dimensional finite element simulations and ultrasonic scattering experiments measuring the reflection of Rayleigh waves from droplets of different diameters. Moreover, real-time monitoring of the droplet evaporation process reveals a clear correlation between the droplet contact angle and the spectral information of the reflected Rayleigh signal, thus paving the way for ultrasonic measurements of surface tension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

THE ROLE OF FRACTURE PROPERTIES ON LAP JOINT STRENGTH OF FRICTION STIR WELDED AA7055-T6 SHEETS

Friction stir lap welded (FSLW) joints have weight-saving potential in aluminum-intensive automotive assembly. However, FSLW also modifies the material microstructure close to the joint. Optimizing the FSLW process requires understanding the relationship between the strength and the joint's microstructure. In previous studies, efforts have been dedicated to determining the effects of local softening, the shape of the oxide line, and porosity. However, the impact of changes to the fracture properties on the joint's strength has not been studied. In this work, strength testing, and simulations, aided by material characterization, were used to determine the role of fracture properties on the shear strength of a 3-sheet (aluminum alloys 7055-7055-6022) lap joint. Characterization involved testing for fracture properties in the weld region. This data was then implemented into finite element simulations. As a result, the joint strength was predicted with a deviation of less than 6% from the experimental value. Comparison with strength prediction using only the base metal properties indicates that fracture property in the nugget region determines the strength of AA7055 FSLW.

Finite element analysis, Friction stir welding, ma↗

Shear-horizontal surface acoustic wave phononic device with high density filling material for ultra-low power sensing applications

Finite element simulations of a phononic shear-horizontal surface acoustic wave (SAW) sensor based on ST 90°-X Quartz reveal a dramatic reduction in power consumption. The phononic sensor is realized by artificially structuring the delay path to form an acoustic meta-material comprised of a periodic microcavity array incorporating high-density materials such as tantalum or tungsten. Constructive interference of the scattered and secondary reflected waves at every microcavity interface leads to acoustic energy confinement in the high-density regions translating into reduced power loss. Tantalum filled cavities show the best performance while tungsten inclusions create a phononic bandgap. Based on our simulation results, SAW devices with tantalum filled microcavities were fabricated and shown to significantly decrease insertion loss. Our findings offer encouraging prospects for designing low power, highly sensitive portable biosensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Three Dimensional Constraint Effects on the Estimated (Delta)CTOD during the Numerical Simulation of Different Fatigue Threshold Testing Techniques

Variation in constraint through the thickness of a specimen effects the cyclic crack-tip-opening displacement (DELTA CTOD). DELTA CTOD is a valuable measure of crack growth behavior, indicating closure development, constraint variations and load history effects. Fatigue loading with a continual load reduction was used to simulate the load history associated with fatigue crack growth threshold measurements. The constraint effect on the estimated DELTA CTOD is studied by carrying out three-dimensional elastic-plastic finite element simulations. The analysis involves numerical simulation of different standard fatigue threshold test schemes to determine how each test scheme affects DELTA CTOD. The American Society for Testing and Materials (ASTM) prescribes standard load reduction procedures for threshold testing using either the constant stress ratio (R) or constant maximum stress intensity (K(sub max)) methods. Different specimen types defined in the standard, namely the compact tension, C(T), and middle cracked tension, M(T), specimens were used in this simulation. The threshold simulations were conducted with different initial K(sub max) values to study its effect on estimated DELTA CTOD. During each simulation, the DELTA CTOD was estimated at every load increment during the load reduction procedure. Previous numerical simulation results indicate that the constant R load reduction method generates a plastic wake resulting in remote crack closure during unloading. Upon reloading, this remote contact location was observed to remain in contact well after the crack tip was fully open. The final region to open is located at the point at which the load reduction was initiated and at the free surface of the specimen. However, simulations carried out using the constant Kmax load reduction procedure did not indicate remote crack closure. Previous analysis results using various starting K(sub max) values and different load reduction rates have indicated DELTA CTOD is independent of specimen size. A study of the effect of specimen thickness and geometry on the measured DELTA CTOD for various load reduction procedures and its implication in the estimation of fatigue crack growth threshold values is discussed.

Seshadri, Banavara R.↗

Elevated temperature contact creep and friction of nickel-based superalloys using machine learning assisted finite element analysis

Nickel-based superalloys with superior thermochemical, mechanical, and tribological properties are highly utilized for critical components in several high temperature applications such as gas turbines and nuclear reactors. Inconel 617, in particular, is considered as one of the main candidate superalloys for tribo-components in very-high-temperature gas-cooled nuclear reactors. Recent findings indicate that this alloy grows unique surface oxide especially in a high-temperature helium environment with distinctive wear, friction, and contact properties. Here, this study investigates the high temperature contact area evolution and frictional behavior of Inconel 617 using finite element simulation and provides predictive models for the contact and friction performance at different normal loads, dwell times, and temperatures. High temperature helium-aged Inconel 617 top surface properties (up to 600 °C) are utilized along with a single asperity-based deformable elastic-plastic contact model under combined normal and tangential loading. Machine learning is used to assist the finite element results and to predict friction coefficient as well as contact area evolution. While a small difference is observed in the instantaneous friction coefficient (no dwell time) for all temperatures, friction coefficient increases considerably with dwell time. This shows that the effect of contact creep for longer dwell times significantly dominants the effect of high temperature variation in basic mechanical parameters such as modulus and yield strength. It is found that increasing temperature and dwell times lead to the friction coefficient increase, yet the dominance of dwell time effects decreases at higher temperatures and loads. While the analysis is presented for Inconel 617, the methodology is easy to be generalized and can be applied to other HT alloys.

36 MATERIALS SCIENCE↗

An implementation of the phase-field model based on coupled thermomechanical finite element solvers for large-strain twinning, explicit dynamic fracture and the classical Stefan problem

The implementation of a phase-field model in finite elements usually requires significant expertise and involves the development of a user element with additional degrees of freedom. An alternative implementation of the phase-field model within a thermo-mechanical finite element simulation package was presented in (Cho et al 2012 Int. J. Solids Struct. 49 1973–1992), where the phase-field variable is treated as the temperature degree of freedom. However, this approach has only been used for small strain phase-field modelling of martensitic transformations and quasistatic phase-field modelling of fracture. Here, we present a phase-field finite element implementation via the temperature degree of freedom for several additional cases from the literature: (i) the large-strain phase-field description of deformation twinning presented in (Clayton and Knap 2011 Physica D 240 841–858), (ii) phase-field description of brittle fracture with inertial effects based on the theory from (Molnár and Gravouil 2017, Finite Elem. Anal. Des. 130 27–38) and (Miehe et al 2010 Int. J. Numer. Methods Eng. 83 1273–1311) and (iii) the classical Stefan problem of solidification presented in (Mackenzie and Robertson 2002 J. Comput. Phys. 181 526–544). The last problem involves the temperature and phase-field variables as unknowns.

36 MATERIALS SCIENCE↗

Rolling Process Modeling Report. Finite-Element Model Validation and Parametric Study on various Rolling Process parameters

Pacific Northwest National Laboratory (PNNL) has been investigating manufacturing processes for the uranium-10% molybdenum alloy plate-type fuel for high-performance research reactors in the United States. This work supports the U.S. Department of Energy National Nuclear Security Administration’s Office of Material Management and Minimization Reactor Conversion Program. This report documents modeling results of PNNL’s efforts to perform finite-element simulations to predict roll-separating forces for various rolling mill geometries for PNNL, Babcock & Wilcox Co., Y-12 National Security Complex, Los Alamos National Laboratory, and Idaho National Laboratory. The model developed and presented in a previous report has been subjected to further validation study using new sets of experimental data generated from a rolling mill at PNNL. Simulation results of both hot rolling and cold rolling of uranium-10% molybdenum coupons have been compared with experimental results. The model was used to predict roll-separating forces at different temperatures and reductions for five rolling mills within the National Nuclear Security Administration Fuel Fabrication Capability project. This report also presents initial results of a finite-element model microstructure-based approach to study the surface roughness at the interface between zirconium and uranium-10% molybdenum.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Design, Analysis, Comparison, and Experimental Validation of Insulated Metal Substrates for High-Power Wide-Bandgap Power Modules

Direct bonded copper (DBC) substrates used in power modules have limited heat spreading and manufacturing capability due to ceramic properties and manufacturing technology. The ceramic and copper bonding is also subject to high mechanical stress due to coefficient of thermal expansion mismatch between the copper and the ceramic. For wide-bandgap (WBG) devices, it is of interest exploring new substrate technologies that can overcome some of the challenges of direct bonded copper substrates. In this technical paper, the design, analysis, and comparison of insulated metal substrates (IMSs) for high-power wide-bandgap semiconductor-based power modules are discussed. This paper starts with technical description and discussion of state-of-the-art DBC substrates with different ceramic insulators such as aluminum nitride (AlN), Al 2 O 3 , and Si 3 N 4 . Next, an introduction of IMSs and their material properties, and a design approach for SiC (silicon carbide) metal-oxide-semiconductor field-effect transistor (MOSFET)-based power modules for high-power applications is provided. The influence of dielectric thickness on the power handling capability of the substrate are also discussed. The designed IMS and DBC substrates were characterized in terms of steady-state and transient thermal performance using finite element simulation. Finally, the performance of the IMS and DBC are validated in an experimental setup under different loading and cooling temperature conditions. We report the simulation and experimental results showed that the IMS can provide high steady-state thermal performance for high-power modules based on SiC MOSFETs. Furthermore, the IMS provided enhanced transient thermal performance, which provided a reduced junction temperature when the module is operated at low fundamental output frequencies in traction drive systems.

42 ENGINEERING↗

Numerical models for the prediction of failure for multilayer fusion Al-alloy sheets

Initiation and propagation of cracks in monolithic and multi-layer aluminum alloys, called “Fusion”, is investigated. 2D plane strain finite element simulations are performed to model deformation due to bending and to predict failure. For this purpose, fracture strains are measured based on microscopic pictures of Nakajima specimens. In addition to, micro-structure of materials is taken into account by introducing a random grain distribution over the sheet thickness as well as a random distribution of the measured yield curve. It is shown that the performed experiments and the introduced FE-Model are appropriate methods to highlight the advantages of the Fusion material, especially for bending processes.

36 MATERIALS SCIENCE↗

Large-scale parametric modeling of spent nuclear fuel dynamics in the 30 cm package drop scenario

Packages used to transport spent nuclear fuel (SNF) are required by the U.S. Code of Federal Regulations 10 CFR 71.71 to demonstrate satisfactory performance during a drop scenario. While the CFR is meant to ensure safe package function, it does not evaluate survival of the SNF within. The U.S. Department of Energy Spent Fuel and Waste Science and Technology program is working on closing the knowledge gap related to the response of SNF to external mechanical loads, including the hypothetical 30 cm package drop scenario in the CFR. In support of this effort, LS-DYNA finite element simulations were developed by Pacific Northwest National Laboratory (PNNL) to model generic drop scenarios at both the package and fuel assembly level. The models were validated against one-third scale package and full scale fuel assembly drop test data and were exercised to predict fuel cladding strains in a narrow range of model configurations. This work describes a large-scale parametric study conducted by PNNL using the previously developed and validated PWR finite element model, with the addition of a new generic BWR assembly model. The motivation for the parametric study was to characterize the broad range of SNF responses in the 30 cm package drop scenario. This was accomplished by varying the drop orientation, fuel assembly type (17x17 PWR and 10x10 BWR), burnup, cladding temperature, spacer grid buckling load, package mass, impact limiter stiffness, and mechanical gap conditions within the basket. A MATLAB framework was developed to automate LS-DYNA model generation and execution on PNNL institutional computing resources. In total, over 2000 simulations were performed. For each simulation, the SNF response was quantified in terms of permanent grid deformation, fuel rod contact pressure, and strains within the fuel rods, guide tubes, and water rods. The results provide valuable insight into the range of responses that could be reasonably expected from SNF in the hypothetical drop scenario, as well as the sensitivity to each input parameter. The results of this parametric study are a key component of the testing and modeling strategy the Spent Fuel and Waste Science and Technology program is using to close the external loads knowledge gap.

Kadooka, Kevin↗

Channel cracks in atomic-layer and molecular-layer deposited multilayer thin film coatings

Metal oxide thin film coatings produced by atomic layer deposition have been shown to be an effective permeation barrier. The primary failure mode of such coatings under tensile loads is the propagation of channel cracks that penetrate vertically into the coating films. Recently, multi-layer structures that combine the metal oxide material with relatively soft polymeric layers produced by molecular layer deposition have been proposed to create composite thin films with desired properties, including potentially enhanced resistance to fracture. In this paper, we study the effects of layer geometry and material properties on the critical strain for channel crack propagation in the multi-layer composite films. Using finite element simulations and a thin-film fracture mechanics formalism, we show that if the fracture energy of the polymeric layer is lower than that of the metal oxide layer, the channel crack tends to penetrate through the entire composite film, and dividing the metal oxide and polymeric materials into thinner layers leads to a smaller critical strain. However, if the fracture energy of the polymeric material is high so that cracks only run through the metal oxide layers, more layers can result in a larger critical strain. For intermediate fracture energy of the polymer material, we developed a design map that identifies the optimal structure for given fracture energies and thicknesses of the metal oxide and polymeric layers. These results can facilitate the design of mechanically robust permeation barriers, an important component for the development of flexible electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Simulating the Cranfield geological carbon sequestration project with high-resolution static models and an accurate equation of state

In this study, a field-scale carbon dioxide (CO 2 ) injection pilot project was conducted as part of the Southeast Regional Sequestration Partnership (SECARB) at Cranfield, Mississippi. We present higher-order finite element simulations of the compositional two-phase CO 2 -brine flow and transport during the experiment. High- resolution static models of the formation geology in the Detailed Area Study (DAS) located below the oil- water contact (brine saturated) are used to capture the impact of connected flow paths on breakthrough times in two observation wells. Phase behavior is described by the cubic-plus-association (CPA) equation of state, which takes into account the polar nature of water molecules. Parameter studies are performed to investigate the importance of Fickian diffusion, permeability heterogeneity, relative permeabilities, and capillarity. Simulation results for the pressure response in the injection well and the CO 2 breakthrough times at the observation wells show good agreement with the field data. For the high injection rates and short duration of the experiment, diffusion is relatively unimportant (high P clet numbers), while relative permeabilities have a profound impact on the pressure response. High-permeability pathways, created by fluvial deposits, strongly affect the CO 2 transport and highlight the importance of properly characterizing the formation heterogeneity in future carbon sequestration projects.

54 ENVIRONMENTAL SCIENCES↗

Surface participation and dielectric loss in superconducting qubits

We study the energy relaxation times (T{sub 1}) of superconducting transmon qubits in 3D cavities as a function of dielectric participation ratios of material surfaces. This surface participation ratio, representing the fraction of electric field energy stored in a dissipative surface layer, is computed by a two-step finite-element simulation and experimentally varied by qubit geometry. With a clean electromagnetic environment and suppressed non-equilibrium quasiparticle density, we find an approximately proportional relation between the transmon relaxation rates and surface participation ratios. These results suggest dielectric dissipation arising from material interfaces is the major limiting factor for the T{sub 1} of transmons in 3D circuit quantum electrodynamics architecture. Our analysis also supports the notion of spatial discreteness of surface dielectric dissipation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of Prolonged Ultraviolet Radiation Exposure on the Blast Response of Fiber Reinforced Composite Plates

An experimental study with corresponding numerical simulations was conducted to evaluate the blast response of composite plates after prolonged exposure to ultraviolet radiation. Two composite materials were used in this study, namely carbon fiber/epoxy and glass fiber/vinyl ester. The composite materials consisted of four unidirectional fiber plies oriented in a [± 45°]s layup. The plates were placed in a QUV Accelerated Weathering Tester for 500 h of exposure on each face, totaling 1000 h of ultraviolet radiation exposure, equivalent to 2.5 MJ/m{sup 2} of energy. The QUV Accelerated Weathering Tester was equipped with eight UVA-340 lamps to provide real service life exposure conditions. Material characterization experiments were performed on virgin specimens, as well as specimens exposed to ultraviolet radiation for 1000 h to determine its effect on the mechanical properties of the composites. Blast experiments were conducted on the composite plates to investigate the dynamic response before and after exposure to ultraviolet radiation. The plates were clamped on all edges and subjected to an air blast using a shock tube apparatus. Three-dimensional digital image correlation was coupled with high-speed photography to obtain full-field displacements of the specimens during blast loading. Furthermore, three piezoelectric pressure transducers were mounted on the shock tube apparatus and utilized to measure the pressure history of the shock wave loading. The quasi-static material characterization showed that the tensile modulus E{sub 1} had minimal change after exposure to ultraviolet radiation for 1000 h. However, matrix-dominated properties such as the in-plane shear modulus G{sub 12} increased after exposure to ultraviolet light for both the carbon and glass fiber composites, which resulted in lower out-of-plane displacements during blast loading. For the carbon fiber plates, the forced vibration frequency induced by the transverse blast load was higher in plates exposed to ultraviolet radiation when compared to virgin specimens. However, for the glass fiber plates exposed to ultraviolet radiation, the forced vibration frequency decreased when compared to virgin specimens. Finally, the finite element simulations were in good agreement with the experimental results. The simulations revealed that the glass fiber plates exposed to ultraviolet radiation had higher failure strains at the boundary than virgin specimens, despite having higher stiffness. A parametric study in which higher loading was simulated also showed that the glass fiber plates experienced more damage after 1000 h of ultraviolet radiation exposure.

36 MATERIALS SCIENCE↗