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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Extended Barton–Bandis model for rock joints under cyclic loading: Formulation and implicit algorithm

In this paper, the Barton–Bandis model for rock joints is extended to cyclic loading conditions, without any new material parameter. Also developed herein is an implicit solution algorithm for the extended Barton–Bandis model, which can also be used for the original Barton–Bandis model for which an implicit algorithm has been unavailable. To this end, we first cast the Barton–Bandis model into an incremental elasto-plastic framework, deriving an expression for the elastic shear stiffness being consistent with the original model formulation. We then extend the model formulation to cyclic loading conditions, incorporating the dependence of shear stress and dilation on the joint position and the shearing direction. The extension is achieved by introducing a few state-dependent variables which can be calculated with the existing material parameters. For robust and accurate utilization of the model, we also develop an implicit algorithm based on return mapping, which is unconditionally stable and guarantees the satisfaction of the strength criterion. We verify that the proposed model formulation and algorithm produce virtually the same results as the original Barton–Bandis model under monotonic shearing conditions. Here, we then validate the extended Barton–Bandis model against experimental data on natural rock joints under cycling loading conditions. The present work thus enables the Barton–Bandis model, which has been exceptionally popular in research and practice, to be applicable to a wider range of problems in rock mechanics and rock engineering.

58 GEOSCIENCES↗
DOE OSTI2022

PARTICLE RESOLVED DNS STUDY OF TURBULENCE EFFECTS ON HYPORHEIC MIXING IN RANDOMLY PACKED SEDIMENT BEDS

Pore-resolved direct numerical simulations (DNS) are used to investigate the interactions between stream-water flow turbulence and groundwater flow through a porous sediment bed in the hyporheic zone. Two permeability Reynolds numbers (2.56 and 5.17), representative of aquatic systems and representing ratio of permeability to viscous length scales, were simulated to understand its influence on the momentum exchange at the sediment-water interface (SWI). A doubleaveraging methodology is used to compute the Reynolds stresses, form-induced stresses, and pressure fluctuations. It is observed that both shear layer and turbulent shear stress penetration increases with ReK. Reynolds and form-induced bed-normal stresses increase with ReK. The peak values of the form-induced stresses for the lower (2.56) and higher (5.17) ReK happen within the top layer of the sediment bed. The sum of turbulent and form-induced pressure fluctuations, analyzed at their respective zero-displacement planes, are statistically similar and can be well approximated by a t location-scale distribution fit providing with a model that could potentially be used to impose boundary conditions at the SWI in reach scale simulations.

Karra, Shashank↗
DOE OSTI2022

Thermodynamic and electrical transport properties of UTe 2 under uniaxial stress

Despite intense experimental efforts, the nature of the unconventional superconducting order parameter of UTe 2 remains elusive. This puzzle stems from reports of either a single or a double superconducting transition at ambient pressure as well as a complex pressure-temperature phase diagram. To address this issue, we measured the heat capacity and electrical resistivity of UTe 2 under compressive uniaxial stress σ applied along different crystallographic directions. We find that the critical temperature T c of the single observed bulk superconducting transition decreases with σ along [100] and [110] but increases with σ along [001]. Aside from its effect on T c , c-axis stress leads to a significant piezoresistivity. Importantly, an in-plane shear stress σ xy does not induce any observable splitting of the superconducting transition over a stress range of σ xy ≈ 0.17GPa. Furthermore, this result suggests that the superconducting order parameter of UTe 2 may be single component at ambient pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Microscopic activated dynamics theory of the shear rheology and stress overshoot in ultradense glass-forming fluids and colloidal suspensions

We formulate a particle and force level, activated dynamics-based statistical mechanical theory for the continuous startup nonlinear shear rheology of ultradense glass-forming hard sphere fluids and colloidal suspensions in the context of the elastically collective nonlinear Langevin equation approach and a generalized Maxwell model constitutive equation. Activated structural relaxation is described as a coupled local-nonlocal event involving caging and longer range collective elasticity which controls the characteristic stress relaxation time. Theoretical predictions for the deformation-induced enhancement of mobility, the onset of relaxation acceleration at remarkably low values of stress, strain, or shear rate, apparent power law thinning of the steady-state structural relaxation time and viscosity, a nonvanishing activation barrier in the shear thinning regime, an apparent Herschel–Buckley form of the shear rate dependence of the steady-state shear stress, exponential growth of different measures of a yield or flow stress with packing fraction, and reduced fragility and dynamic heterogeneity under deformation were previously shown to be in good agreement with experiments. The central new question we address here is the defining feature of the transient response—the stress overshoot. In contrast to the steady-state flow regime, understanding the transient response requires an explicit treatment of the coupled nonequilibrium evolution of structure, elastic modulus, and stress relaxation time. We formulate a new quantitative model for this aspect in a physically motivated and computationally tractable manner. Theoretical predictions for the stress overshoot are shown to be in good agreement with experimental observations in the metastable ultradense regime of hard sphere colloidal suspensions as a function of shear rate and packing fraction, and accounting for deformation-assisted activated motion appears to be crucial for both the transient and steady-state responses.

Mechanics↗
DOE OSTI2022

Simultaneous inference of plate boundary stresses and mantle rheology using adjoints: large-scale 2-D models

SUMMARY Plate motions are a primary surface constraint on plate and mantle dynamics and rheology, plate boundary stresses and the occurrence of great earthquakes. Within an optimization method, we use plate motion data to better constrain uncertain mantle parameters. For the optimization problem characterizing the maximum a posteriori rheological parameters we derive gradients using adjoints and expressions to approximate the posterior distributions for stresses within plate boundaries. We apply these methods to a 2-D cross section from the western to eastern Pacific, with temperature distributions and fault zone geometries developed primarily from seismic and plate motion data. We find that the best-fitting stress exponent, n, is about 2.8 and the yield stress about 100 MPa or less. The normal stress on the interplate fault zones is about 100 MPa and the shear stresses about 10 MPa or less.

Rudi, Johann (ORCID:0000000265639265)↗
DOE OSTI2026

Controlling Deformation in Al/Ti: How Interface Roughness and Orientation Drive Bimetal Mechanics

The microstructural characteristics and morphology of interfaces in metals can be crucial in governing the initiation of plasticity and early deformation mechanisms under extreme conditions. During high-strain-rate deformation, these interfaces significantly affect dislocation nucleation, twinning, and other mechanisms that directly impact material strength and failure. Despite their importance, a substantial knowledge gap remains between the observed macroscopic material behavior and the underlying role of bimetal interfaces in plasticity initiation. Here, to address this gap, large-scale molecular dynamics simulations are performed on Al/Ti bimetal structures to examine the effect of interface characteristics on the onset of plasticity under uniaxial compression. Specifically, this study investigates how interface roughness (flat vs waveform interfaces) modifies the initiation of plastic events in the microstructure. Atomistic simulations indicate that interface roughness (a microscopic behavior) reduces the stress required for dislocation nucleation, thereby reducing the peak stress relative to a flat interface. For the square interface, the step height strongly influences plasticity initiation by setting the separation of locally flat regions. Varying the interface rotation relative to the loading direction (macroscopic behavior) reveals that the peak stress for both flat and waveform interfaces initially decreases and then increases with rotation, accompanied by a shift in dominant mechanisms—from Al twinning (flat) to interface sliding and Ti-dominated phase transformation and twinning at lower angles. The change in the stress-strain slope during initial compression reflects how rotation alters the resolved shear stress and activates different slip systems. Overall, the study provides valuable insights into the role of bimetal interfaces in controlling plasticity initiation and early deformation pathways for Al/Ti under extreme loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measurements of the inert Hugoniot and observation of mechanical ignition in Ni(V) + Al reactive multilayers via x-ray diffraction

This study investigates the inert Hugoniot response, mechanical ignition, and reaction dynamics of Ni(V)+Al multilayers during longitudinal, laser-driven shock compression experiments. Ni(V)+Al multilayers, known for their self-propagating exothermic reactions, were subjected to longitudinal stresses exceeding 50 GPa using the laser shock facility within the Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS). In situ x-ray diffraction (XRD) revealed that Ni(V) and Al were not in equilibrium during compression, with stress discrepancies attributed to twinning, grain structure effects, and/or dislocation density. However, the measured inert Hugoniot closely matched prior experimental and computational studies, confirming the utility of XRD for measuring the equation of state of thin, complex materials. Additionally, reaction was observed at significantly higher stresses than reported previously using laser-launched flyers. This discrepancy suggests a strong influence of externally imposed shear stress on reaction thresholds, which likely arose from deviations in flyer planarity during past experiments. Full reaction of the multilayer occurred within 40 ns after shock-wave passage, evidenced by complete melting of the constituents. Eulerian hydrocode simulations replicated experimental conditions, providing insights into equilibrium dynamics and experimental artifacts. The results highlight how even small shear forces facilitate ignition in Ni(V)+Al multilayers at lower stresses.

Crystallography↗
DOE OSTI2025

Fiber orientation and porosity in large-format extrusion process: The role of processing parameters

Controlling fiber orientation and porosity in short-fiber thermoplastic composites is important for enhancing mechanical, electrical and thermal properties in large-format additive manufacturing. This study employs a factorial design of experiments (DoE) to assess the effects of nozzle diameter (5.08 mm–10.16 mm), temperature (230–250 °C), and extruder screw speed (150–280 rpm) on flow rate, shear rate, porosity, fiber orientation, fiber length and tensile strength in 20 % carbon fiber-filled acrylonitrile butadiene styrene. ANOVA results show that screw speed significantly impacts flow rate, while nozzle diameter and temperature have lesser effects. Shear rate increases with smaller nozzles and higher speeds. Porosity decreases from 5.58 % with a 10.16 mm nozzle to 3.11 % with a 5.08 mm nozzle at 150 rpm due to increased shear rates, which induce shear thinning, reducing viscosity and facilitating gas escape. Larger nozzles (10.16 mm) produce larger, more heterogeneous pores, while smaller nozzles (5.08 mm) yield smaller, uniform pores. Beads produced with the 5.08 mm nozzle exhibit longer fiber lengths due to reduced residence time, lower shear stress, and better alignment. Fiber orientation improves with smaller nozzles due to higher shear rates but decreases with higher screw speeds (280 rpm) due to shorter residence times. The highest fiber alignment (A xx ∼ 0.65) and low porosity (∼3%) were achieved with a 5.08 mm nozzle at 150 rpm, while equivalent additive manufacturing-compression molding samples exhibited better tensile strength (∼93 MPa) under these conditions. In conclusion, these findings emphasize the importance of optimizing processing parameters to enhance fiber alignment and reduce porosity for improved mechanical performance.

Design of experiments↗
DOE OSTI2025

Coupled geomechanical investigation of depletion-induced fault reactivation

Fault reactivation during subsurface fluid production pose significant challenges to safe and sustainable resource extraction. Here, this study presents a three-dimensional coupled geomechanical framework to investigate the processes driving fault reactivation, capturing the interactions between reservoir dynamics and geomechanical responses. Verification against theoretical estimations based on linear poroelasticity confirms the model's capacity in representing reservoir background stress responses. However, the study reveals that relying solely on background stress states can underestimate or overestimate fault reactivation potential, emphasizing the importance of including localized stress perturbations such as differential compaction and stress redistribution. Applied to a fault (M1) inspired by the geological characteristics of the Groningen field, the model shows slip initiation at 2965 m depth with 16.0 MPa depletion, aligning with field observations where seismicity occurred at approximately 3 km depth after 15.8 MPa depletion. Parametric studies reveal: (1) inelastic reservoir compaction delays fault reactivation and mitigates fault slip by reducing stress concentration, (2) higher intermediate in-situ stress magnitudes decrease the Coulomb Failure Stress (CFS) increase rate and reduce fault slip, (3) larger fault offsets amplify shear stress near the offset zone, promoting earlier reactivation and longer rupture propagation, and (4) fault permeability significantly influences pressure diffusion, with low-permeability faults leading to sharper stress changes and earlier fault destabilization. These insights highlight the critical role of geological and mechanical parameters in fault reactivation and provide a predictive framework for mitigating induced seismicity risks.

Coupled geomechanical modeling↗
DOE OSTI2022

Self-equilibrated backstresses induce compensation between hardening and softening: Micromechanical and microstructural features

For crystal plasticity formulation neglecting the strain gradients at the dislocation scale, backstresses are necessary to satisfy the mesoscopic stress equilibrium and strain compatibility requirements. Backstresses in a material point and those between neighboring points are treated separately. Physically backstresses can dynamically induce either hardening or softening effects to adjust the dislocation hardening of slip systems, whereas the sum of the stresses resulting in backstresses in the representative volume element (RVE) is zero. Backstress hardening suppresses certain slip activities, while backstress softening triggers excess dislocations. A two-phase brass is studied. Backstresses make the hard phase deform smaller and the soft phase deform more than those without employing backstresses in a model. In the former, more homogeneous lattice strain and higher yield stress are obtained. Backstress has limited effects on the evolution of the critical resolved shear stress and crystallographic texture. Furthermore, it is a major cause of the banded structures featuring sharp crystallographic contrasts which are not parallel to the slip planes. Tests indicate that backstress induces a serrated behavior at the early stages of deformation and induces the geometrically necessary bands (GNBs), which are parallel to the macroscopic axes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Shear Response of Ionizable Polymer Melts at the Crossover from Ionomers to Polyelectrolytes

Nonlinear shear response of polymers is affected by inherent barriers for diffusive motion, including entanglements and topology. In ionizable polymers, ionic clusters further constrain the intrinsic dynamics of the polymers, significantly enhancing their viscosity. Here, using fully atomistic molecular dynamics simulations, the nonlinear shear response of ionizable polymers is presented, across the transition from the ionomer regime where distinctive clusters dominate the structure to the polyelectrolyte regime where clusters percolate, in polystyrene randomly sulfonated with fractions of SO 3 − groups of f = 0.20 and 0.35, in pristine and tetrahydrofuran (THF) swollen polyelectrolyte melts. For f = 0.20, the ionic clusters first fracture into smaller clusters followed by splitting into individual ionic groups and eventually reform. At higher f, the clusters morph in shape but do not break under high shear. At very high shear rates, all of the chains stretch and recoil rapidly. As the shear rate is reduced, some chains stretch and recoil, while others remain largely unaffected by the shear. Macroscopically, for all systems, the shear viscosity displays initially an elastic response, followed by nonlinear shear stress overshoot and, eventually, a steady state. The evolution of viscosity with time and shear reflects that of the ionizable domains.

cluster chemistry↗
DOE OSTI2024

Relative molecular orientation can impact the onset of plasticity in molecular crystals

Abstract Creating or moving dislocations is the first step to dissipating mechanical energy via plastic deformation under contact loading. In molecular crystals there is both a lattice that defines crystal orientation and a relative orientation of the basis of the molecules. We define a normalization parameter which relates strain at yield, the hardness of the bulk crystal, and a distance parameter analogous to a Burgers vector that nominally predicts the relative ease of initiating plasticity in this broad class of materials. Analyzing the yield behavior of 10 different molecular crystals of varying space groups shows the inter-molecular orientation predicts the experimentally observed applied stress needed to nucleate dislocations. When molecules are oriented ‘parallel’ relative to one another the normalized maximum shear stress at the onset of plasticity is on the order of 3–5 times lower than when molecules within the crystal are ‘anti-parallel’, and molecules with a more equiaxed shape fall in between these bounds. This provides an initial indication of a structural feature which predicts the relative ease of initiating plasticity during contact loading in molecular crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Fracture Toughness of Nuclear Graphite Grades, Revision 1

New measurements of graphite mode I critical stress intensity factor, K Ic (commonly referred to as the fracture toughness) and the mode II critical shear stress intensity, K IIc , are reported and compared with prior data for K Ic and K IIc . The new data are for graphite grades PCEA, IG-110 and 2114. Variations of K Ic and acoustic emission (AE) data with graphite texture are reported and discussed. The Codes and Standards applications of fracture toughness, K Ic , data are also discussed. A specified minimum value for nuclear graphite K Ic is recommended.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

The Function of Horn Ridges for Impact Damping

This study explores the damping effects of ram horn ridges on mechanical impacts resulting from ramming. We measured the amplitudes and frequencies of ridges along the axial (pitch) direction of the ridges of ram horns obtained from eight specimens across six different species. While the horns shared a similar spiral-shaped pattern with surface ridges, our findings show variations among the horns, including ridge spacing and growth trends. Additionally, we employed finite element analysis (FEA) to compare a ridged horn model with a non-ridged counterpart to provide an understanding of the damping characteristics of the surface ridges. Our FEA results reveal that the ridged horn decreased the initial ramming pressure by 20.7%, increased the shear stress by 66.9%, and decreased the axial strain by 27.3%, the radial strain by 16.7%, and the shear strain by 14.3% at a 50 ms impact duration compared to those of the non-ridged horn. The damping ratio was increased by 7.9% because of the ridges. This study elucidates three primary functions of the different species of ram horns’ spirals and ridges: (1) to transfer longitudinal waves into shear waves, (2) to filter shear waves, and (3) to stabilize the structure by mitigating excessive strain.

bio-inspired design↗
DOE OSTI2022

Flow and arrest in stressed granular materials

Flowing granular materials often abruptly arrest if not driven by sufficient applied stresses. Such abrupt cessation of motion can be economically expensive in industrial materials handling and processing, and is significantly consequential in intermittent geophysical phenomena such as landslides and earthquakes. Using discrete element simulations, we calculate states of steady flow and arrest for granular materials under the conditions of constant applied pressure and shear stress, which are also most relevant in practice. Here the material can dilate or compact, and flow or arrest, in response to the applied stress. Our simulations highlight that under external stress, the intrinsic response of granular materials is characterized by uniquely-defined steady states of flow or arrest, which are highly sensitive to interparticle friction. While the flowing states can be equivalently characterized by volume fraction, coordination number or internal stress ratio, to characterize the states of shear arrest, one needs to also consider the structural anisotropy in the contact network. Here, we highlight the role of dilation in the flow-arrest transition, and discuss our findings in the context of rheological transitions in granular materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Silicon Dioxide Deposited Using Atmospheric Pressure Plasma Chemical Vapor Deposition for Improved Adhesion and Water Intrusion Resistance for Lightweight Manufacturing

This work aims to demonstrate the barrier coating, and adhesion promoting properties of silica-based coatings deposited using an atmospheric pressure plasma torch (APPT). This is achieved by applying an industrial grade adhesive to silica thin films deposited, on the surfaces to be joined, using atmospheric pressure plasma chemical vapor deposition (APP-CVD), to make single joint lap shear samples of different metal combinations commonly found in lightweight manufacturing such as aluminum and magnesium as well as steel. To deposit these thin films, two separate silicon based organic precursors, hexamethyldisiloxane (HMDSO), and tetraehylorthosilicate (TEOS), are used. Here, samples are bonded using DuPont Betamate 1486 adhesive, and the lap shear results for these films are compared to the lap shear results of a chemically cleaned control using the same adhesive. The APPT uses a microwave power supply and gas mixtures of N 2 and Ar. The adhesion of the films are tested using lap shear, and elevated temperature water soaks are conducted on the joints as well to simulate environmental exposure. Lap shear results from samples with silica thin films max shear stress are 25%-115% increase compared to control samples depending on material. After exposure to water soak the max shear strength of the joints decreased by less than 15%, which demonstrates the films capabilities as a water barrier. Film morphology is examined using Scanning Electron Microscopy (SEM), and the film’s composition and approximate thickness are obtained using Rutherford Backscattering Spectroscopy (RBS).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Critical Shape for the Growth of Grain Boundary Twin Embryos in Mg and Mg Alloys: Crystal Plasticity Modeling

Application of polycrystalline hexagonal close packed (HCP) metals in engineering designs has been constrained by their anisotropic responses due to twinning and limited plasticity. In deformation, twins most often initiate at grain boundaries (GBs), and thicken and propagate across the grain. In this work, the GB twin embryos in Mg and Mg alloys, and the conditions that influence their propagation are investigated. Using a micromechanical crystal plasticity model, the role of embryo shape on the driving forces prevailing at the embryo boundaries that could support its expansion is studied. The modeled embryos are either planar, extending more in the shear direction than normal to the twin plane, or equiaxed. Results show that the thinner the embryo, the greater the driving forces for both thickening and forward propagation. Alloys with low prismatic-to-basal critical resolved shear stress (CRSS) ratios promote embryo thickening and large CRSS values for the slip mode that primarily accommodates the twin shear encourage propagation. The neighboring grains with orientations that enable local accommodation of the embryo twin shear by pyramidal slip promote forward propagation but have little effect on thickening. When two like embryos lie along the same GB, their paired interaction promotes forward propagation but hinders thickening.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bayesian estimations of orientation distribution functions from small-angle scattering enable direct prediction of mechanical stress in anisotropic materials

Properties of soft materials are influenced by their anisotropic structuring under nonequilibrium fields. Although anisotropic structure-property relationships have been extensively explored theoretically, comparison to experiments requires determination of the microstructural orientation probability distribution function (OPDF) of microstructural elements. Small angle scattering (SAS) measurements encode information about the OPDF, but tools to navigate this connection are incomplete. Here, we develop and validate an explicit framework to link arbitrary OPDFs to SAS measurements. Specifically, we propose, validate, and apply a method, maximum a posteriori scattering inference (MAPSI), whereby the OPDF may be obtained from SAS measurements using a Bayesian estimation method. Using this method, we obtain estimates of the full 3D OPDF for two model semidilute fd-virus (rodlike) dispersions at concentrations that are approximately equal to and twice the overlap concentration. From the OPDF, we calculate its second and fourth moments and compare these to predictions for a dilute suspension of rigid rods and to a recent theory for semidilute suspensions. Finally, we use both the theoretical and measured moments to calculate the stress, both for dilute and semidilute suspensions. These predictions are not only compared to each other, but also to measured values of the shear stress, and point to new insights into the behavior of suspensions of highly elongated particles in the transition between dilute and semidilute behavior. We also use this new framework to provide perspective on the connection between scalar parameterizations of scattering and the OPDF that have frequently been used in the past. Here, the new tools developed in this work provide an unprecedented path toward experimental validation of dynamical theories of rodlike colloids and polymers, and for measurement of nonequilibrium structures and stresses of other complex fluids and soft materials with SAS.

36 MATERIALS SCIENCE↗