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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Minor titanium addition markedly improves the co-deformability of copper-tantalum composites

We investigated the microstructures of equal channel angular extrusion (ECAE) processed sintered composites of copper (Cu) and tantalum (Ta). These composites were produced with nominal Ta volume percentages ranging from 25% to 75%. Additional composites of the same nominal Ta content were prepared with a minor amount of titanium (Ti) added to facilitate interphase bonding. Ti addition was found to markedly improve the strength and co-deformability of the composites, allowing reliable extrusion of Cu-Ta composites with novel microstructures. A major influence of the Ti appears to be to soften the Ta, which contributes to improved co-deformability by reducing the flow stress mismatch between the composite constituents. Here, a change in the fracture surface morphology in the Ti-modified composite compared to the unmodified composite suggests that the Ti may also improve cohesion between Cu and Ta by reducing Ta surface oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Incorporating dynamic recrystallization into a crystal plasticity model for high-temperature deformation of Ti-6Al-4V

During hot deformation of (α + β) titanium alloys, the simultaneous action of strain and temperature in the (α + β) regime facilitates dynamic recovery, dynamic recrystallization (DRX), and phase transformations via non-equilibrium paths. DRX is manifested in the form of fine recrystallized α or β grains. Here, in the present study, a two-phase crystal plasticity finite element framework (CP-DRX) has been developed which incorporates DRX kinetics into the crystal plasticity (CP) model to predict the flow characteristics of Ti-6Al-4V alloys during thermo-mechanical processing. The CP slip system parameters, as well as elastic properties from both α and β phases of Ti, are calibrated for different strain rate conditions. An EBSD-informed two-phase microstructure representation has been utilized in the CP-DRX framework to explore the time-dependent evolution of DRX microstructure and crystal orientation for different strain rate conditions. The proposed CP-DRX can capture the evolution of crystal orientation and plastic flow stress–strain response of polycrystalline Ti-6Al-4V during the deformation process. Furthermore, the proposed model is able to capture the softening behavior, observed in average stress–strain response from experiments performed using a Gleeble thermomechanical simulator and predict the recrystallization texture.

(α+ β)-Titanium (Ti) Alloys↗
DOE OSTI2025

Understanding the deformation behavior of the γ rich transformative Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy using in situ synchrotron diffraction

In situ tensile testing coupled with synchrotron x-ray diffraction was used to study the deformation behavior of metastability-engineered Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy. Monitoring the evolution of phase fraction and strain hardening response allowed the determination of true critical stress for the onset of the transformation-induced plasticity (TRIP) to be ∼375 MPa, preceded by slip starting at ∼255 MPa. In situ EBSD was used to validate the critical stress for transformation at the microstructure level and observe slip traces to confirm prior slip activity before the transformation. Further, a modeling framework based on stacking fault energy (SFE) was developed to predict the critical stress for transformation. Modeling suggested the SFE of the alloy to fall nearly 15 mJ/m 2 , which agrees well with SFE values calculated using synchrotron peak shifting (12 mJ/m 2 ) and thermodynamic calculation (11 mJ/m 2 ). As a result of γ-fcc to ε-hcp phase transformation, new {0002} ε planes emerged parallel to unaligned {111} γ planes with the tensile loading following S-N orientation relationship. Such selective emergence of new diffraction rings corresponding to ε phase is understood based on the reorientation of γ crystals with reference to tensile axis. In conclusion, this approach can be extended to effectively design alloys based on critical stress required for activating different deformation mechanisms to further push the limits of the strength-ductility envelope.

Complex concentrated alloy↗
DOE OSTI2021

Clarification of creep deformation mechanism in heat-affected zone of 9Cr steels with In Situ experiments

This work quantified nonuniform creep deformation across the heterogeneous heat-affected zone (HAZ) of Grade 91 steel with sophisticated experiments, including an electric-thermal finite element model–assisted Gleeble thermomechanical simulation and a high-temperature creep testing with in situ digital image correlation (DIC). High temperature creep properties of HAZ sub-zones were quantitatively measured by the DIC. Furthermore, by utilizing peak temperature, hardness, local creep strain, and underlying microstructures, creep deformation mechanisms in HAZ were further understood. DIC measurements reveal a creep-vulnerable zone (CVZ) exposed to a peak temperature of 932°C (close to A C3 ) in the intercritical HAZ experienced the fastest creep strength degradation instead of the soft zone with the lowest hardness prior to creep. The significantly reduced precipitation strengthening from misplacement of undissolved and coarsened M 23 C 6 carbides led to a faster recrystallization of tempered martensite in the CVZ. Weak untransformed tempered martensite (ferrite grains) stabilized by local Cr enrichment from dissolved M 23 C 6 also harmed the CVZ's creep resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Neural network ensembles and uncertainty estimation for predictions of inelastic mechanical deformation using a finite element method-neural network approach

The finite element method (FEM) is widely used to simulate a variety of physics phenomena. Approaches that integrate FEM with neural networks (NNs) are typically leveraged as an alternative to conducting expensive FEM simulations in order to reduce the computational cost without significantly sacrificing accuracy. However, these methods can produce biased predictions that deviate from those obtained with FEM, since these hybrid FEM-NN approaches rely on approximations trained using physically relevant quantities. In this work, an uncertainty estimation framework is introduced that leverages ensembles of Bayesian neural networks to produce diverse sets of predictions using a hybrid FEM-NN approach that approximates internal forces on a deforming solid body. The uncertainty estimator developed herein reliably infers upper bounds of bias/variance in the predictions for a wide range of interpolation and extrapolation cases using a three-element FEM-NN model of a bar undergoing plastic deformation. This proposed framework offers a powerful tool for assessing the reliability of physics-based surrogate models by establishing uncertainty estimates for predictions spanning a wide range of possible load cases.

42 ENGINEERING↗
DOE OSTI2021

Quantification of Deformation-Induced Concentration Fluctuations in Polymeric Liquids by Small-Angle Neutron Scattering

This study demonstrates how the large concentration fluctuations of polymeric liquids under deformation and flow can be quantitatively studied by applying the spherical harmonic expansion technique to small-angle neutron scattering. Using a series of binary polymer blends, it is shown that the emergence of the so-called butterfly patterns is caused by the change of sign in the leading anisotropic component of the small-angle spectrum, when the scattering is dominated by intermolecular correlation associated with flow-induced demixing. The increasing spatial fluctuations of concentration are evidenced by the enhancement of the isotropic component of the scattering spectrum in the zero-angle limit and peak shift of the leading anisotropic coefficients toward low Q. Additionally, the spherical harmonic expansion framework permits real-space analysis of anisotropic scattering length density correlation in a convenient form. The methodology described in this work provides a concrete venue for quantitative studies of phase behavior of fluids under deformation and flow via small-angle scattering techniques, where mainly qualitative approaches were previously employed.

Chemical structure↗
DOE OSTI2021

Dynamic Tuning of Moiré Excitons in a WSe 2 /WS 2 Heterostructure via Mechanical Deformation

Moiré superlattices in van der Waals (vdW) heterostructures form by stacking atomically thin layers on top of one another with a twist angle or lattice mismatch. The resulting moiré potential leads to a strong modification of the band structure, which can give rise to exotic quantum phenomena ranging from correlated insulators and superconductors to moiré excitons and Wigner crystals. Here, in this study, we demonstrate the dynamic tuning of moiré potential in a WSe 2 /WS 2 heterostructure at cryogenic temperature. We utilize the optical fiber tip of a cryogenic scanning near-field optical microscope (SNOM) to locally deform the heterostructure and measure its near-field optical response simultaneously. The deformation of the heterostructure increases the moiré potential, which leads to a red shift of the moiré exciton resonances. We observe the interlayer exciton resonance shifts up to 20 meV, while the intralayer exciton resonances shift up to 17 meV.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Antielectrophoretic Response-Driven Bending–Tilting Deformation of Cationic Polyelectrolyte Brushes Drives Nonlinear Electroosmotic Transport in Brush-Grafted Nanochannels

In this paper, we use all-atom molecular dynamics (MD) simulations to describe a non-linearly enhanced electroosmotic (EOS) flow, where, in a nanochannel grafted with cationic PMETAC ([Poly(2-(Methacryloyloxy)Ethyl) Trimethylammonium Chloride]) brushes, a two-fold increase in the electric field strength leads to a several-fold (more than two-fold) increase in the EOS flow strength and volume flow rate. The electric field enforces the PMETAC brushes to undergo a bending-tilting driven deformation with a significant portion of the brush layer becoming parallel to the grafting surface. In response, a substantial fraction of the counterions leave the brush layer (hence become more mobile), but instead of going into the bulk, accumulate at the brush-bulk interface, i.e., stay in proximity of the brush segments aligned parallel to the grafting surface. This creates an interesting situation, where the counterions are not completely within the brush layer, yet they fully screen the brush charges. Such “freer” conditions enable the counterions to achieve very high velocity, thereby ensuring that the water solvating the counterions themselves move very fast triggering the significantly augmented EOS transport. Probing deeper we can identify that the bending-tilting driven brush deformation, enforcing the brushes to align parallel to the substrate, results from the anti-electrophoretic behavior of the brushes, where despite being positively charged, the brushes move against the electric field direction. Such an anti-electrophoretic behavior of the PE brushes, which has not been reported before, can be associated with the very fast velocities of the negatively charged counterions and the electrostatic and hydrodynamic coupling of the counterions with the positive functional groups of the brushes. Here, we anticipate that the findings of this paper will shed light on strategies for nanochannel flow, the anti-electrophoretic response of charged polymer chains, and the significance of capturing the detailed chemical architecture of polyelectrolytes in nanoscale science and engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering

Dimeric complexes composed of d 8 square planar metal centers and rigid bridging ligands provide model systems to understand the interplay between attractive dispersion forces and steric strain in order to assist the development of reliable methods to model metal dimer complexes more broadly. [Ir 2 (dimen) 4 ] 2+ (dimen = para-diisocyanomenthane) presents a unique case study for such phenomena, as distortions of the optimal structure of a ligand with limited conformational flexibility counteract the attractive dispersive forces from the metal and ligand to yield a complex with two ground state deformational isomers. Here, in this work, we use ultrafast X-ray solution scattering (XSS) and optical transient absorption spectroscopy (OTAS) to reveal the nature of the equilibrium distribution and the exchange rate between the deformational isomers. The two ground state isomers have spectrally distinct electronic excitations that enable the selective excitation of one isomer or the other using a femtosecond duration pulse of visible light. We then track the dynamics of the nonequilibrium depletion of the electronic ground state population—often termed the ground state hole—with ultrafast XSS and OTAS, revealing a restoration of the ground state equilibrium in 2.3 ps. This combined experimental and theoretical study provides a critical test of various density functional approximations in the description of bridged d 8 –d 8 metal complexes. The results show that density functional theory calculations can reproduce the primary experimental observations if dispersion interactions are added, and a hybrid functional, which includes exact exchange, is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Hyporheic Exchange in Sand Dunes Under a Freely Deforming River Water Surface

Bedform-driven hyporheic exchange is conditioned by the head gradients at the sediment-water interface. Local exchange phenomena between the surface and the subsurface are often driven by the dynamic forces related to the velocity distributions around sediment waves. In open channels, the static forces are represented by the water depth, yet most computational fluid dynamics models use a rigid-lid approximation. Here, we investigated whether and when the deformation of the river’s free-surface influences bedform-driven hyporheic exchange. This was done through simulations of coupled open channel and hyporheic flows with the air-water interface modeled either as a free-surface or a rigid-lid across increasing subcritical Froude numbers from ~0.05 to ~0.95. The normalized hyporheic flux was higher when considering free-surface deformation across most of the range of Froude numbers considered. When the Froude number was larger than 0.6 and smaller than 0.85, both hydrostatic and nonhydrostatic-driven fluxes increased significantly compared to the rigid-lid approach and the total flux was about five times that predicted with the rigid-lid. These results indicate that bedform-driven hyporheic fluxes are underestimated in most studies that use a rigid-lid assumption in subcritical flows.

58 GEOSCIENCES↗
DOE OSTI2021

Adjoint-Based Inversion of Geodetic Data for Sources of Deformation and Strain

An adjoint-based formulation leads to a particularly efficient approach for inverting geodetic measurements for the source of the deformation. Specifically, the quantities necessary to iteratively improve the fit to the observations can be computed with just three forward calculations, one to obtain the current residuals, another to solve the adjoint problem, and a third to compute the step length. An inversion algorithm utilizing the adjoint-based gradient is applied to a set of Interferometric Synthetic Aperture Radar (InSAR) data gathered between 2016 and 2018 over the Tulare Basin in California's Central Valley. Because the measured deformation is due to groundwater withdrawal, a penalty function is included in the inversion to avoid placing aquifer volume change in locations that are far from any documented wells. The solution of the inverse problem provides estimates of aquifer compaction that provide a match to the observed range changes while honoring the well data. The solution indicates an average aquifer volume loss of 2.17 km 3 /year over the two year period from January 2016 to January 2018, encompassing one drought year (2016) and one wet year (2017). Finally, this magnitude of lost volume is compatible with the 3.1 km 3 /year decrease in water volume for the entire Central Valley, estimated from GRACE satellite gravity data.

58 GEOSCIENCES↗
DOE OSTI2021

Bayesian Poroelastic Aquifer Characterization From InSAR Surface Deformation Data. 2. Quantifying the Uncertainty

Uncertainty quantification of groundwater (GW) aquifer parameters is critical for efficient management and sustainable extraction of GW resources. These uncertainties are introduced by the data, model, and prior information on the parameters. We develop a Bayesian inversion framework that uses Interferometric Synthetic Aperture Radar (InSAR) surface deformation data to infer the laterally heterogeneous permeability of a transient linear poroelastic model of a confined GW aquifer. The Bayesian solution of this inverse problem takes the form of a posterior probability density of the permeability. Exploring this posterior using classical Markov chain Monte Carlo (MCMC) methods is computationally prohibitive due to the large dimension of the discretized permeability field and the expense of solving the poroelastic forward problem. However, in many partial differential equation (PDE)-based Bayesian inversion problems, the data are only informative in a few directions in parameter space. For the poroelasticity problem, we prove this property theoretically for a one-dimensional problem and demonstrate it numerically for a three-dimensional aquifer model. Here we design a generalized preconditioned Crank-Nicolson (gpCN) MCMC method that exploits this intrinsic low dimensionality by using a low-rank-based Laplace approximation of the posterior as a proposal, which we build scalably. The feasibility of our approach is demonstrated through a real GW aquifer test in Nevada. The inherently two-dimensional nature of InSAR surface deformation data informs a sufficient number of modes of the permeability field to allow detection of major structures within the aquifer, significantly reducing the uncertainty in the pressure and the displacement quantities of interest.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Simulating Sea-Ice Deformation in Viscous-Plastic Sea-Ice Models With CD-Grids

Linear kinematic features (LKFs) are found everywhere in the Arctic sea-ice cover. They are strongly localized deformations often associated with the formation of leads and pressure ridges. In viscous-plastic (VP) sea-ice models, the simulation of LKFs depends on several factors such as the grid resolution, the numerical solver convergence, and the placement of the variables on the mesh. In this study, we compare two recently proposed discretization with a CD-grid placement with respect to their ability to reproduce LKFs. The first (CD1) is based on a nonconforming finite element discretization, whereas the second (CD2) uses a conforming subgrid discretization. To analyze their resolution properties, we evaluate runs from different models (e.g., FESOM, MPAS) on a benchmark problem using quadrilateral, hexagonal and triangular meshes. Our findings show that the CD1 setup simulates more deformation structure than the CD2 setup. This highlights the importance of the type of spatial discretization for the simulation of LKFs. Due to the higher number of degrees of freedom, both CD-grids resolve more LKFs than traditional A, B, and C-grids at fixed mesh level. This is an advantage of the CD-grid approach, as high spatial mesh resolution is needed in VP sea-ice models to simulate LKFs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The Effect of Hydrothermal Alteration and Microcracks on Hydraulic Properties and Poroelastic Deformation: A Case Study of the Blue Mountain Geothermal Field

Abstract Geothermal energy plays a vital role in decarbonizing electricity and heat supply. Effective utilization of geothermal resources hinges on identifying or generating permeable reservoir zones and understanding how effective pressure variations affect fluid circulation and reservoir properties by poroelastic deformation. Hydrothermal alteration can modify the petrophysical properties of geothermal reservoir rocks, which may increase or decrease its productivity. Understanding these alteration effects is essential to predict and optimize long‐term sustainable geothermal operations. Here, we investigate the impact of hydrothermal alteration on poroelastic and hydraulic properties of diverse lithologies in a series of deformation tests performed at several confining (0–80 MPa) and pore pressure (10–30 MPa) levels. Experimental results of hydrothermally altered dikes and phyllites obtained from the Blue Mountain geothermal field (Nevada, USA) are compared to thermally cracked La Peyratte granite (France) and correlated with petrophysical properties, mineral composition, and microstructures. Argillic alteration of dikes increases porosity and storage capacity but lowers thermal conductivity and increases pore compressibility. Conversely, silicate precipitation in phyllites increases stiffness and thermal conductivity but also reduces porosity and permeability. Experimentally determined effective pressure coefficients range from 0.1 to 0.9, differ for permeability and volumetric strain and decrease with increasing effective pressure. The presence of compliant microcracks and crack‐like pores significantly increases the stress sensitivity of La Peyratte granite and silicified phyllites. This study demonstrates how thermal and chemical alteration impacts poromechanical and petrophysical characteristics of geothermal targets, which ultimately govern reservoir stability and subsidence, induced seismicity as well as fluid and heat extraction efficiency during geothermal operations.

Schuster, Valerian [Helmholtz Centre Potsdam GFZ G↗
DOE OSTI2025

Deformation of Hydrous Phases Egg [AlSiO 3 (OH)], δ [AlO(OH)] and Stishovite [Si 1‐n H 4n O 2 ] Relevant to Anisotropy of the Earth's Mantle

Seismic anisotropy of the Earth's mantle has been mostly attributed to crystallographic preferred orientation (CPO) generated during subduction and convection of an anhydrous mantle. But some hydrous phases are also stable at mantle conditions. Here we present results from diamond-anvil cell deformation experiments at high pressure and temperature on hydrous phases Egg [AlSiO 3 (OH)], δ [AlO(OH)] and hydrous stishovite [Si 1-n H 4n O 2 ], transformed from the clay mineral kaolinite. They develop strong CPO during axial compression, suggesting that they likely contribute to seismic anisotropy and heterogeneity in the mantle. Comparing experimental results with viscoplastic polycrystal plasticity models suggest that phase Egg deforms dominantly by (001) slip, δ by (010) slip and stishovite by {100} slip which could be incorporated in future models of mantle geodynamics.

58 GEOSCIENCES↗
DOE OSTI2024

Bayesian blacksmithing: discovering thermomechanical properties and deformation mechanisms in high-entropy refractory alloys

Finding alloys with specific design properties is challenging due to the large number of possible compositions and the complex interactions between elements. This study introduces a multi-objective Bayesian optimization approach guiding molecular dynamics simulations for discovering high-performance refractory alloys with both targeted intrinsic static thermomechanical properties and also deformation mechanisms occurring during dynamic loading. The objective functions are aiming for excellent thermomechanical stability via a high bulk modulus, a low thermal expansion, a high heat capacity, and for a resilient deformation mechanism maximizing the retention of the BCC phase after shock loading. Contrasting two optimization procedures, we show that the Pareto-optimal solutions are confined to a small performance space when the property objectives display a cooperative relationship. Conversely, the Pareto front is much broader in the performance space when these properties have antagonistic relationships. Density functional theory simulations validate these findings and unveil underlying atomic-bond changes driving property improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modification of Ni-20Cr corrosion dealloying behavior in molten fluorides via cold work induced plastic deformation

The corrosion dealloying behavior of cold-worked (CW) Ni20Cr alloy (wt%) was studied in molten LiF-NaF-KF (or FLiNaK) salts at 600 °C, equal to a homologous temperature (TH) of 0.52. Alloys were cold-rolled to achieve reductions of thickness of 10%, 30%, and 50% introducing plastic deformation and a high density of dislocations. Potentiostatic holds (Eapplied) were applied in two different electrode potential regimes. At 1.75VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$, Cr dealloying to Cr(II) and Cr(III) is predominant, while at 1.90 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$, both Ni and Cr are oxidized in molten FLiNaK at 600 °C. In these potential regimes, dealloyed Ni20Cr displayed bicontinuous porosity within the grain interior and at grain boundaries, driven by the high driving force for Cr dissolution and sustained by defect mediated outward solid state diffusion of Cr in parallel with surface diffusion of Ni. The bicontinuous porous structure developed was observed to undergo further coarsening and densification of the Ni-rich ligaments at a higher electrode potential. The main effect of CW observed is the introduction of plastic deformation and dislocation substructures that serve as short-circuit paths for Cr solid state diffusion to surfaces exposed to FLiNaK. This modified the evolution of the bicontinuous porous structure which increased with CW substantially. Kinetic analysis reveals that the Cr dealloying at +1.75 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ and 1.90 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ is initially charge transfer controlled, except for the 50% CW condition at 1.90 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$, where the process becomes limited by slow Cr defect mediated bulk diffusion. The rate determining factors are explored and compared to experimental results.

Chan, Ho Lun↗
DOE OSTI2023

Dendritic deformation modes in additive manufacturing revealed by operando x-ray diffraction

Abstract Dynamic solidification behavior during metal additive manufacturing directly influences the as-built microstructure, defects, and mechanical properties of printed parts. How the formation of these features is driven by temperature variation (e.g., thermal gradient magnitude and solidification front velocity) has been studied extensively in metal additive manufacturing, with synchrotron x-ray imaging becoming a critical tool to monitor these processes. Here, we extend these efforts to monitoring full thermomechanical deformation during solidification through the use of operando x-ray diffraction during laser melting. With operando diffraction, we analyze thermomechanical deformation modes such as torsion, bending, fragmentation, assimilation, oscillation, and interdendritic growth. Understanding such phenomena can aid the optimization of printing strategies to obtain specific microstructural features, including localized misorientations, dislocation substructure, and grain boundary character. The interpretation of operando diffraction results is supported by post-mortem electron backscatter diffraction analyses.

Dass, Adrita (ORCID:000000019100635X)↗