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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Micro-mechanical investigation of the thermo-mechanical properties of micro-architectured tungsten coatings

The thermo-mechanical response of micro-architectured tungsten coatings is characterized in the temperature range of 293 to 673 K using both in situ micro-compression experiments inside a scanning electron microscope (SEM) as well as image-based crystal plasticity finite element method (CPFEM) simulations. The experiments were conducted on micropillar-like specimens that were focus ion beam milled into the coatings, while the simulations were conducted on columnar-grained micropillar simulation cells constructed based on the statistics of the coating’s microstructure. The experimental results show that the stress–strain response and deformation mode exhibit a strong temperature-dependence. At room temperature, catastrophic failure is observed shortly after yield and is manifested in the form of intergranular fracture and buckling of individual columnar grains. With increasing temperature, this catastrophic failure is gradually suppressed and the material exhibits a steadier strain hardening response at 693 K. The CPFEM simulations are also shown to be in good agreement with the experimental results, and these simulations indicate that the material response is strongly influenced by the local crystallographic anisotropy and microstructure inhomogeneity. Furthermore, the simulations capture the underlying mechanisms that control the temperature-dependent transition in deformation mode. The current results highlight that the micro-architectured microstructure offers a great combination of excellent mechanical strength and structural integrity at elevated temperatures, which is of importance for high temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A concurrent irradiation-mechanics multiscale coupling model

The vast majority of our current knowledge regarding the basic mechanisms controlling irradiation effect on mechanical properties is based almost entirely on the results of post-irradiation experiments or theoretical models. However, the concurrent effects of irradiation, mechanical stress, and thermal damage on the failure phenomena of materials and components remain largely unexplored due to its internal multiscale-multiphysics coupling nature. Here, we present here a concurrent irradiation-mechanics multiscale coupling model. The concurrent evolutions of nanoscale irradiation defect clusters, microscale dislocation configurations, and mechanical responses are well captured based on coupling cluster dynamics, discrete dislocation dynamics, and the finite element methods using an effective time marching scheme. Model predictions of defect densities and size are in general agreement with experimental observations. Irradiation hardening is shown to take place also in samples undergoing concurrent irradiation-mechanical loading, similar to samples tested post-irradiation. However, the occurrence of plastic flow localization and dislocation channel formation is not accompanied with apparent yield drop (softening) under concurrent irradiation-mechanical loading conditions, which is different from the post-irradiation case.

42 ENGINEERING↗
DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗
DOE OSTI2022

A level set approach for the computational study of a yield stress fluid filling a thin mold

Many important engineering and scientific applications such as cement slurries, foams, crude oil, and granular avalanches involve the concept of yield stress. Therefore, modeling yield stress fluids in different flow configurations, including the accurate prediction of the yield surface, is important. In this paper, we present a computational model based on the finite element method to study the flow of yield stress fluids in a thin mold and compare the results with data from flow visualization experiments. Here, we use the level set method to describe the interface between the filling fluid and air. We use polypropylene glycol as a model Newtonian fluid and Carbopol for the model yield stress fluid, as the Carbopol solution demonstrates yielding without thixotropy. To describe the yielding and shear-thinning behavior, we use a generalized Newtonian constitutive equation with a Bingham–Carreau–Yasuda form. We compare the results obtained from the mold filling experiments with the results from the three-dimensional (3D) model and from a reduced-order Hele-Shaw (HS) model that is two-dimensional, including the effect of shear-thinning along the thin direction only approximately. We show that both the 3D and the HS model can capture the experimental meniscus shape reasonably well for all the fluids considered at three different flow rates. This indicates that the shape evolution is insensitive to the dimensionality of the model. However, the viscosity and yield surfaces predicted by the 3D and HS models are different. The HS model underestimates the high viscosity and unyielded regions compared to the estimation by the 3D model.

42 ENGINEERING↗
DOE OSTI2017

A nanomechanical Raman spectroscopy based assessment of stress distribution in irradiated and corroded SiC

Silicon carbide (SiC) composites are under consideration for cladding and structural materials in various types of reactors. The effects of ion irradiation and corrosion on stress distribution due to mechanical loading on chemical vapor deposited (CVD) SiC were investigated here in this paper by using nanomechanical Raman spectroscopy (NMRS). The stress distribution was analyzed as a function of the oxide formation on a corroded specimen and as a function of ion-induced irradiation damage in an irradiated specimen. A finite element method (FEM) based model was developed based on local mechanical properties measured using nanoindentation to predict the NMRS measured stress distribution. The stress distribution was also predicted theoretically by using a stress concentration factor, which is a function of sample geometry and boundary conditions. The maximum stress obtained theoretically was in good agreement with the FEM model and NMRS based measurements. FEM results captured the stress variation trends and maximum stress value in the analyzed samples. NMRS measurements predicted that corrosion had a greater influence on increasing the maximum value of stress in comparison to ion irradiation. The increase in stress attributed to corrosion in comparison to ion irradiated samples was approximately 10%–20%.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanistic verification of empirical UO 2 fuel fracture models

Standard UO 2 fuel pellets used in light-water reactors fracture during irradiation due to the large thermal gradient in the radial direction. Over the decades, numerous researchers have explored fuel cracking from experimental and modeling points of view. To date, there have been both empirical and mechanistic approaches to predict the number of fragments that form in UO 2 . The empirical models only consider maximum power and burnup as inputs. Existing mechanistic approaches for normal operation have not accounted for irradiation effects. Here, this work employs a mechanistic fuel cracking model using the extended finite element method to explore radial crack formation while including a sensitivity analysis that accounts for the randomization of tensile strength within the fuel, the strength randomization criteria (uniform or volume-weighted Weibull), power ramping rates, computational mesh density, maximum power level, and irradiation (burnup) effects. The results indicate that the uncertainty in this mechanistic modeling approach envelopes the predicted values from three different empirical correlations in almost all cases. This means that, for computationally intensive analyses involving UO 2 fragmentation, the empirical correlations can be used. However, since the mechanistic calculations bound those of the empirical correlations, there is confidence in the applicability of the mechanistic approach developed in this work to generate a correlation for fuel types where limited data exists (e.g., doped-UO 2 , U 3 Si 2 ).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Mesoscale modeling of microstructure-dependent thermal conductivity in U-Zr fuels

In uranium-zirconium (U-Zr) based metallic fuels, different phases can form at different compositions and temperatures. Typically, lamellar δ-UZr 2 and α-U phases are the dominant microstructures in U-rich U-Zr alloys at temperatures below 880 K. In this work, a finite element method based mesoscale modeling technique is used to calculate the effective thermal conductivities of such heterogeneous microstructures, using the thermal conductivities of two individual phases and their interphase thermal resistance (Kapitza resistance) as input parameters. The Kapitza resistance between δ-UZr 2 and α-U is determined at different temperatures, which shows an approximately T 3 dependence in the temperature range between 300 and 800 K. In addition, the Kapitza resistance exhibits a strong dependence on the aspect ratio of the δ-UZr 2 phase. Further, an analytical model is therefore developed to quantify the effects of both temperature and δ-UZr 2 aspect ratio on the Kapitza resistance. Using this newly developed Kapitza resistance model, the effective thermal conductivities of a number of δ-UZr 2 + α-U heterogeneous microstructures in U-Zr alloys, including non-lamellar microstructures, can be estimated accurately.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Microstructure-process relationships in monolithic U-10Mo fuel foil single-pass rolling: A parametric simulation study

In this work, a previously validated coupling of Kinetic Monte Carlo (KMC) Potts Model and finite element method (FEM) simulations was implemented to investigate the effects of microstructural features in as-cast and homogenized monolithic U-10Mo foils on the emergent microstructure after rolling and reheating. Parameters that could potentially affect recrystallization behavior of the rolled U-10Mo foils were considered: grain size distribution, uranium carbide (UC) size distribution, UC volume fraction, spatial distribution of UC, and rolling reduction magnitude. Grain structure and the magnitude of rolling reduction have the strongest influence on recrystallization kinetics and the fabricated grain size distribution. The UC distribution had only a weak effect on the recrystallization kinetics and final microstructures. While particle-stimulated nucleation (PSN) occurred in simulation more frequently as grain size increased, its incidence did not appear to considerably affect the recrystallization kinetics or grain size distribution.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

On the in-plane vibrations and electromechanical resonance characteristics of non-uniformly polarized rectangular piezoelectric wafers: Selective mode-type excitation and specific mode enhancement

Here, we investigate the in-plane vibrations and electromechanical resonance characteristics of non-uniformly polarized rectangular piezoelectric wafers. Non-uniform polarization is represented as a non-uniform electromechanical coupling coefficient using a polarization function. Governing equations are derived for the forced in-plane vibrations of a thin wafer under the assumption of generalized plane stress. The effect of non-uniform polarization is explicitly obtained in the forcing terms of the governing equations. These equations are then recast into a variational weak form that is then solved using the finite element method to obtain the displacement fields for different modes. The electromechanical response of a non-uniformly polarized piezoelectric wafer is derived in terms of the out-of-plane displacement profile on the surface of the wafer. Using the derived analytical expression, a necessary and sufficient condition for the presence/absence of a vibrational mode in the electromechanical impedance spectrum is obtained. Based on this condition, criteria for selective mode-type excitation and specific mode enhancement of vibrational modes in the electromechanical impedance spectrum are postulated. Selective mode-type excitation of in-plane extensional and shear modes is demonstrated for a square wafer and that of in-plane bending modes is demonstrated for a rectangular wafer. Specific mode enhancement is demonstrated for both square and rectangular wafers. In addition, it is also demonstrated how the criteria can be used to suppress specific vibrational modes in the electromechanical impedance spectrum. The proposed methodology of using non-uniformly polarized piezoelectric wafers finds application in the design of single element transducers with multi-frequency operation, frequency-tuned receivers/sensors, acoustic holograms, designing acoustic beams of prescribed shape/lobes, and other non-traditional applications such as information storage.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Dynamic energy absorption characteristics of hollow microlattice structures

Hollow microlattice structures are promising candidates for advanced energy absorption and their characteristics under dynamic crushing are explored. The energy absorption can be significantly enhanced by inertial stabilization, shock wave effect and strain rate hardening effect. In this paper we combine theoretical analysis and comprehensive finite element method simulation to decouple the three effects, and then obtain a simple model to predict the overall dynamic effects of hollow microlattice structures. Inertial stabilization originates from the suppression of sudden crushing of the microlattice and its contribution scales with the crushing speed, v. Shock wave effect comes from the discontinuity across the plastic shock wave front during dynamic loading and its contribution scales with e. The strain rate effect increases the effective yield strength upon dynamic deformation and increases the energy absorption density. A mechanism map is established that illustrates the dominance of these three dynamic effects at a range of crushing speeds. Compared with quasi-static loading, the energy absorption capacity a dynamic loading of 250 m/s can be enhanced by an order of magnitude. The study may shed useful insight on designing and optimizing the energy absorption performance of hollow microlattice structures under various dynamic loads. (C) 2014 Elsevier Ltd. All rights reserved.

Liu, YL↗
DOE OSTI2025

Fatigue life prediction of powder bed fused–laser beam AlSi10Mg: Incorporating critical defects via crystal plasticity modelling

The current study provides a microstructurally-based computational framework to predict the fatigue life of additive manufactured (AM), i.e., powder bed fused–laser beam (PBF-LB), AlSi10Mg specimens using the crystal plasticity finite element method (CPFEM). The fractography analysis, electron backscatter diffraction (EBSD), uniaxial and cyclic responses, and fatigue life of specimens were used to inform the computational framework. CPFE simulation was used to compute fatigue indicator parameters (FIPs) as fatigue driving forces. A new fatigue criterion is introduced based on FIPs, which was calibrated using experimental fatigue data. The proposed fatigue measure was evaluated versus the specimens with critical defects of various sizes and locations subjected to different stress amplitudes. The results show that the developed framework can capture the fatigue life of samples with different critical defect locations and sizes along with different stress amplitudes for both high-cycle fatigue (HCF) and very high-cycle fatigue (VHCF) regimes.

Additive manufacturing↗
DOE OSTI2018

Bond-associated deformation gradients for peridynamic correspondence model

Non-ordinary state-based peridynamic correspondence material model is known to have issues with material instability, i.e. the existence of zero-energy modes, due to non-unique mapping between deformation states and force states via the conventional peridynamic deformation gradient. In this paper, an alternative approach in which the deformation gradient hence force state are computed specifically for each individual bond is proposed to eliminate the material instability. Bond-associated deformation gradient is calculated based on deformation states of material points within an individual bond’s proximity, termed here as the bond-associated family, rather than a material point’s whole family. This bond-associated deformation gradient can better represent the force state of each individual bond from the deformation states of material points in its proximity, and hence inherently resolves issues of material instability in the conventional correspondence material model. Parametric study on bond-associated horizon size indicates that the optimal size should be no less than the material point’s horizon size but smaller than two times of that value. Comparisons against reference solutions using finite element method establish the validity and accuracy of the proposed formulation.

42 ENGINEERING↗
DOE OSTI2015

Phase-field modeling of the beta to omega phase transformation in Zr–Nb alloys

A three-dimensional elastoplastic phase-field model is developed, using the Finite Element Method (FEM), for modeling the athermal beta to omega phase transformation in Zr–Nb alloys by including plastic deformation and strain hardening of the material. The microstructure evolution during athermal transformation as well as under different stress states, e.g. uni-axial tensile and compressive, bi-axial tensile and compressive, shear and tri-axial loadings, is studied. The effects of plasticity, stress states and the stress loading direction on the microstructure evolution as well as on the mechanical properties are studied. The input data corresponding to a Zr – 8 at.% Nb alloy are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that the four different omega variants grow as ellipsoidal shaped particles. Our results show that due to stress relaxation, the athermal phase transformation occurs slightly more readily in the presence of plasticity compared to that in its absence. The evolution of omega phase is different under different stress states, which leads to the differences in the mechanical properties of the material. The variant selection mechanism, i.e. formation of different variants under different stress loading directions, is also nicely captured by our model.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Coupled strain-induced alpha to omega phase transformation and plastic flow in zirconium under high pressure torsion in a rotational diamond anvil cell

Strain-induced α → ω phase transformation (PT) in the zirconium (Zr) sample under compression and plastic shear in a rotational diamond anvil cell (RDAC) is investigated using the finite element method (FEM). The fields of the volume fraction of the ω phase, all components of the stress tensor, and plastic strain are presented. Before torsion, PT barely occurs. During torsion under a fixed applied force, PT initiates at the center of the sample, where the pressure first reaches the minimum pressure for strain-induced α → ω PT, p d ε , and propagates from the center to the periphery and from the symmetry plane to the contact surface. Salient increase of the shear friction stress and pressure at the center of a sample, so-called pressure self-multiplication effect observed experimentally for some other materials, is predicted here for Zr. It is caused by much higher yield strength of the phase in comparison with the phase. Except at the very center of a sample, the total contact friction stress is equal to the yield strength in shear of the mixture of phases and the plastic sliding occurs there. Due to the reduction in sample thickness and radial material flow during torsion, the ω phase can be observed in the region where pressure is lower than p d ε , which may lead to misinterpretation of the experimental data for p d ε . For the same applied force, torsion drastically promotes PT in comparison with the compression without torsion. However, the PT process in RDAC is far from optimal: (a) due to the pressure self-multiplication effect, the pressure in the transformed region is much higher than that required for PT; (b) the region in which PT occurs is limited by the pressure p d ε and cannot be expanded by increasing a shear under a fixed force; and (c) the significant reduction in thickness during torsion reduces the total mass of the high-pressure phase. These drawbacks can be overcome by placing a sample within a strong gasket with an optimized geometry. It is shown that, due to strong pressure heterogeneity, characterization of α → ω and α → β PTs based on the averaged pressure contains large errors. Furthermore, the obtained results, in addition to providing an improved understanding of the strain-induced PTs, may be beneficial for the optimum design of experiments and the extraction of material parameters, as well as optimization and control of PTs by varying the geometry and loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Impact-induced twinning in a magnesium alloy under different stress conditions

We investigate deformation twinning in a highly textured magnesium alloy plate of Mg-3.1%Al-0.9%Zn-0.4%Mn under edge-on impact with in situ, synchrotron-based, ultrafast X-ray diffraction measurements, and corresponding stress states are simulated with the finite element method. Deformation twinning and its anisotropy under the triaxial stress condition are explained by a statistical analysis of resolved shear stress. The critical resolved shear stress criterion is applicable under complicated stress conditions induced by high strain rate impact loading. Three typical simple stress conditions are further explored as verification and application cases: uniaxial-stress, uniaxial-strain, and plane-stress. Extension twinning in the magnesium alloy is prone to occur for impact loading applied perpendicular to the crystallographic c-axis, regardless of the exact stress conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of scan strategy on porosity and microstructure of Ti-6Al-4V fabricated by electron beam powder bed fusion

Ti-6Al-4V is of high value in biomedical, aerospace, and industrial sectors and is ideal for additive manufacturing (AM) because of its poor machinability. In electron beam powder bed fusion of Ti-6Al-4V, a raster scan is commonly used and often results in porosity that is detrimental to the fatigue strength. In this paper, we demonstrate that spot melting can significantly minimize porosity but produces a coarser microstructure compared to raster melting. Process parameters can be optimized to achieve minimal porosity with tailored microstructures. A finite element method was used to rationalize these observations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Sequentially coupled flow and geomechanical simulation with a discrete fracture model for analyzing fracturing fluid recovery and distribution in fractured ultra-low permeability gas reservoirs

More accurate characterization and prediction of the in-situ distribution of fracturing fluid in fractured reservoirs are needed for enhancing well productivity. In this study, an implicit-sequentially coupled flow/geomechanics simulator incorporating an efficient discrete fracture model is developed to model fluid distribution and recovery performance of ultra-low permeability gas reservoirs. The finite-volume and finite-element methods are used for space discretization of the flow and geomechanics equations, respectively, while the backward Euler method is employed for time discretization. The flow and geomechanics equations are solved sequentially based on fixed-stress splitting. An efficient discrete-fracture model is used to explicitly model the fractured system. Flexible unstructured gridding is employed to model arbitrarily-oriented fractures. The interrelations among pore volume, permeability and geomechanical conditions are considered dynamically using two-way coupled flow and geomechanics computations. The geometry of fracture (networks) due to hydraulic fracturing has significant impacts on the fracturing fluid recovery efficiency and ensuing fluid distribution. Under the same injection volume, the fracturing fluid recovery is higher when the fracture geometry is planar. Fluid recovery is relatively lower whenever natural fractures are activated during fracturing treatments; flowback time is also shortened when complex fracture network with enlarged fracture interface is present. Fracturing fluid in hydraulic fractures may leak off into the natural fractures and subsequently imbibes into the surrounding matrix due to capillarity effects. The fracturing fluid recovery and in-situ fluid distribution are sensitive to the shut-in duration and fracture closure behavior. This study analyzes the coupled flow-geomechanical responses of fractured gas reservoirs during the post-fracturing periods. Understanding the fate of the fracturing fluid can provide insights on, to some extent, the stimulated fracture volume, size of the water invasion zone, and efficiency of the fracturing design. The simulation predictions can also provide more accurate initial reservoir conditions (e.g. distributions of different phases and pressure) for long-term well performance estimation.

42 ENGINEERING↗