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DOE OSTI2024

DiscoFluxM version 1.x

DiscoFluxM is software for modeling the deformation behavior of crystalline materials within the third-party finite-element based software, MOOSE. The software enables full-field crystal plasticity finite element simulations of deformation processes of metals and other crystalline materials. DiscoFluxM is an implementation of the DiscoFlux theoretical and algorithmic framework for coupling single-crystal plasticity with dislocation transport. The continuum mesoscale modeling framework is founded upon a nonlocal dislocation-density based crystal plasticity theory. The nonlocal theory couples continuum dislocation transport with an otherwise spatially-local single-crystal model employing nonlinear thermoelasticity and crystallographic plasticity. Dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. The configuration of geometrically necessary dislocation density gives rise to a back-stress that inhibits or accentuates the flow of dislocations.

Luscher, Darby↗

NASA NTRS1990

Asymmetric supersonic flow around cones with noncircular sections

The unsteady, compressible, single and double thin-layer, Navier-Stokes equations are used to solve for steady and unsteady, asymmetric, supersonic flow around pointed bodies with noncircular sections at high incidence and zero side slip. The equations are solved by using an implicit, upwind, flux-difference splitting finite-volume scheme. Since the flow is locally conical, the solutions are presented on a cross-flow plane at the axial station of unit. The grid is generated by using a modified Joukowski transformation. The computational applications cover noncircular sections with elliptic and diamond shapes. Unsteady asymmetric vortex shedding has been captured at large angles of attack. It is shown that for the same flow conditions and same cross-section fineness ratio, the diamond-section cones develop less flow asymmetry than the elliptic-section cones. Passive control of flow asymmetry was also demonstrated computationally.

Kandil, Osama A.↗

DOE OSTI2022

SLIP (Surrogate Launching and Integration Platform)

SLIP (Surrogate Launching and Integration Platform) is a software ecosystem for downloading and running ML/AI benchmarks. SLIP automatically downloads and sets up the code and data running a benchmark. The large data sets and model code are cached locally with a specific ID within a designated cache directory.

Brown, Cade↗

DOE OSTI2026

Slow Quasiparticle Dynamics and Anyonic Statistics in a Fractional Quantum Hall Fabry-Pérot Interferometer

Anyons are two-dimensional particles with fractional exchange statistics that emerge as elementary excitations of fractional quantum Hall phases. Experimentally, their exchange statistics can be measured in the edge-state Fabry-Pérot interferometer, wherein the presence of 𝑁 𝑞⁢𝑝 localized anyons contributes a phase 𝑁 𝑞⁢𝑝⁢ 𝜃 𝑎 to the interference pattern where 𝜃 𝑎 is twice the exchange phase. Here we report the observation of large, hysteretic phase jumps in a monolayer graphene Fabry-Pérot interferometer at 𝜈 = 1/3. When the filling factor is increased from 𝜈 < 1/3 toward the center of the plateau, we observe phase slips with magnitude Δ⁢𝜃 ≈ 2⁢𝜋/3, consistent with the addition of individual quasiparticles to the interferometer bulk. These phase slips occur as instantaneous jumps in the interference signal, with intervals between the jumps indicating quasiparticle equilibration times exceeding 20 min. We use this long timescale to investigate the effect of changes in interferometer area 𝐴 𝐼 and 𝑁 𝑞⁢𝑝 independently at fixed magnetic field, revealing a striking memory effect in the phase slip magnitude. In particular, as the 𝜈 =1/3 plateau is approached from higher filling, we observed phase slips with Δ⁢𝜃 significantly larger than 2⁢𝜋/3 over the same range of gate voltage where quantized jumps are seen for increasing 𝜈. We discuss this asymmetry in terms of bulk-edge coupling of quasiparticles localized near the edge or in the bulk, and argue that this effect can be qualitatively reconciled with theoretical expectations for strongly interacting quasiparticles in the presence of weak disorder and strongly nonequilibrium charge dynamics. Besides providing a replication of interferometric measurements sensitive to 𝜃 𝑎 , our results highlight the key role played by charge dynamics on signatures of the anyon phase, and demonstrate that fractional quasiparticles can be indefinitely localized in nonequilibrium configurations.

anyons↗

DOE OSTI2022

Intermetallic particle heterogeneity controls shear localization in high-strength nanostructured Al alloys

The mechanical behavior of two nanocrystalline Al alloys, Al-Mg-Y and Al-Fe-Y, is investigated with in-situ micropillar compression testing. Both alloys were strengthened by a hierarchical microstructure including grain boundary segregation, nanometer-thick amorphous complexions, carbide nanorod precipitates with sizes of a few nanometers, and submicron-scale intermetallic particles. The maximum yield strength of the Al-Mg-Y system is measured to be 950 MPa, exceeding that of the Al-Fe-Y system (680 MPa), primarily due to a combination of more carbide nanorods and more amorphous complexions. Both alloys exhibited yield strengths much higher than those of commercial Al alloys, and therefore have great potential for structural applications. However, some micropillar specimens were observed to plastically soften through shear banding. Post-mortem investigation revealed that intermetallic-free deformation pathways of a few micrometers in length were responsible for this failure. Further characterization showed significant grain growth within the shear band. The coarsened grains maintained the same orientation with each other, pointing to grain boundary mechanisms for plastic flow, specifically grain rotation and/or grain boundary migration. Here, the presence of intermetallic particles makes it difficult for both matrix and intermetallic grains to rotate into the same orientation due to the different lattice parameters and slip systems. Therefore, we are able to conclude that a uniform distribution of intermetallic particles with an average spacing less than the percolation length of shear localization can effectively prevent the maturation of shear bands, offering a design strategy for high-strength nanocrystalline Al alloys with both high strength and stable plastic flow.

36 MATERIALS SCIENCE↗

NASA NTRS1972

An elastic analysis of stresses in a uniaxially loaded sheet containing an interference-fit bolt

The stresses in a sheet with an interference-fit bolt have been calculated for two sheet-bolt interface conditions: a frictionless interface and a fixed (no-slip) interface. The stress distributions were calculated for various combinations of sheet and bolt moduli. The results show that for repeated loading the local stress range is significantly smaller if an interference bolt is used instead of a loosely fitting one. This reduction in local stress range is more pronounced when the ratio of bolt modulus to sheet modulus is large. The analysis also indicates that currently used standard values of interference cause yielding in the sheet.

Crews, J. H., Jr.↗

NASA NTRS1986

Tectonic escape in the evolution of the continental crust

The continental crust originated by processes similar to those operating today and continents consist of material most of which originated long ago in arc-systems that have later been modified, especially at Andean margins and in continental collisions where crustal thickening is common. Collision-related strike-slip motion is a general process in continental evolution. Because buoyant continental (or arc) material generally moves during collision toward a nearby oceanic margin where less buoyant lithosphere crops out, the process of major strike-slip dominated motion toward a 'free-face' is called 'tectonic escape'. Tectonic escape is and has been an element in continental evolution throughout recorded earth-history. It promotes: (1) rifting and the formation of rift-basins with thinning of thickened crust; (2) pervasive strike-slip faulting late in orogenic history which breaks up mountain belts across strike and may juxtapose unrelated sectors in cross-section; (3) localized compressional mountains and related foreland-trough basins.

Burke, K.↗

NASA NTRS1988

Anisotropic constitutive modeling for nickel-base single crystal superalloys

An anisotropic constitutive model was developed based on crystallographic slip theory for nickel base single crystal superalloys. The constitutive equations developed utilizes drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments were conducted to evaluate the existence of back stress in single crystal superalloy Rene N4 at 982 C. The results suggest that: (1) the back stress is orientation dependent; and (2) the back stress state variable is required for the current model to predict material anelastic recovery behavior. The model was evaluated for its predictive capability on single crystal material behavior including orientation dependent stress-strain response, tension/compression asymmetry, strain rate sensitivity, anelastic recovery behavior, cyclic hardening and softening, stress relaxation, creep and associated crystal lattice rotation. Limitation and future development needs are discussed.

Sheh, Michael Y.↗

DOE OSTI2023

A data driven approach for cross-slip modelling in continuum dislocation dynamics

Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that is a function of the screw segment length and the stress acting on the dislocation. In continuum dislocation dynamics (CDD), the information regarding the length of the screw dislocation segment and local stress state on dislocations are lost due to the coarse-grained representation of the density. Here, in this work, a data driven approach to characterize the lost information by analyzing the discrete dislocation configurations is proposed to enable cross-slip modeling in the CDD framework in terms of the coarse-grained dislocation density and stress fields. The analysis showed that the screw segment length follows an exponential distribution, and the stress fluctuations, defined as the difference between the stress on the dislocations and the mean field stress in CDD, follows a Lorentzian distribution. A novel approach for cross slip implementation in CDD employing the screw segment length and stress fluctuation statistics was proposed and rigorously tested by comparing the CDD cross-slip rates with discrete dislocation dynamics (DDD) rates. This approach has been applied in conjunction with three cross-slip models used in DDD simulations differing mainly in the functional form of cross slip activation energy. It was found that different cross-slip activation energy formulations yielded different cross-slip rates, yet the effect on mechanical stress-strain response and dislocation density evolution was minimal for the [001] type loading.

42 ENGINEERING↗

NASA NTRS2000

Flow in the Proximity of the Pin-Tool in Friction Stir Welding and Its Relation to Weld Homogeneity

In the Friction Stir Welding (FSW) process a rotating pin inserted into a seam literally stirs the metal from each side of the seam together. It is proposed that the flow in the vicinity of the pin-tool comprises a primary rapid shear over a cylindrical envelope covering the pin-tool and a relatively slow secondary flow taking the form of a ring vortex about the tool circumference. This model is consistent with a plastic characterization of metal flow, where discontinuities in shear flow are allowed but not viscous effects. It is consistent with experiments employing several different kinds of tracer: atomic markers, shot, and wire. If a rotating disc with angular velocity w is superposed on a translating continuum with linear velocity omega, the trajectories of tracer points become circular arcs centered upon a point displaced laterally a distance v/omega from the center of rotation of the disc in the direction of the advancing side of the disc. In the present model a stream of metal approaching the tool (taken as the coordinate system of observation) is sheared at the slip surface, rapidly rotated around the tool, sheared again on the opposite side of the tool, and deposited in the wake of the tool. Local shearing rates are high, comparable to metal cutting in this model. The flow patterns in the vicinity of the pin-tool determine the level of homogenization and dispersal of contaminants that occurs in the FSW process. The approaching metal streams enfold one another as they are rotated around the tool. Neglecting mixing they return to the same lateral position in the wake of the tool preserving lateral tracer positions as if the metal had flowed past the tool like an extrusion instead of being rotated around it. (The seam is, however, obliterated.) The metal stream of thickness approximately that of the tool diameter D is wiped past the tool at elevated temperatures drawn out to a thickness of v/2(omega) in the wiping zone. Mixing distances in the wiping zone are multiplied in the unfolded metal. Inhomogeneities on a smaller scale than the mixing length are obliterated, but structure on a larger scale may be transmitted to the wake of a FSW weld.

Nunes, Arthur C., Jr.↗

DOE OSTI2025

Constraining Interlayer Slipping in P2-Type Layered Oxides with Oxygen Redox by Constructing Strong Covalent Bonds

Lattice oxygen redox (LOR) in P2-type layered oxides is an effective strategy to break through the limit of energy density of conventional cathodes due to its high redox potential (>4 V vs. Na + /Na) as well as extra capacity. Nevertheless, LOR induced local structure distortion and irreversible phase transitions cause serious electrochemical performance degradation, hindering the practical applications. In this work, we propose that the generation of the OP4 phase can be replaced with the Z phase by introducing Sb element with higher ionic potential and strong covalent bonds within the TMO 6 octahedron. Z phase transition is realized by constraining interlayer slipping between adjacent TM layers compared to OP4, which reduces the strain in the layered structure, lowers the Na+ diffusion energy barrier and creates more efficient Na+ diffusion channels. Consequently, Sb-substituted oxides demonstrates excellent kinetics, rate capability (79 mAh g -1 at 1 A g -1 ) in half cell and a high energy density of 487 Wh kg -1 (on cathode) in full cell.

25 ENERGY STORAGE↗

DOE OSTI2026

Distinguishing Single and Linked Ruptures in the Laboratory and Nature

Earthquakes can grow either monotonically from a single, stressed patch or through linking multiple stressed regions. The distinction has implications for magnitude predictability with single ruptures requiring knowledge of the local stress state, while linked ruptures require knowing the global stress and energy distribution. Here, we use a laboratory fault that allows direct observation of slip to determine which fault conditions promote linked ruptures, and how to observationally evaluate their likelihood. Higher concentrations of normal stress due to increased normal force, applied stress asperities, or larger heterogeneity between the samples, all lead to significant increases in linked rupture likelihood. The mean radiated energy enhancement factor (REEF) of large events is an excellent proxy for linked event likelihood, and a combination of REEF and duration can identify the rupture style of some but not all events. The results imply that globally observed variations of REEF can be interpreted as variations in stress concentration.

earthquakes↗

NASA NTRS1975

An improved source flow characteristic technique for the analysis of scramjet exhaust flow fields

The process is discussed of designing a nozzle for a hypersonic airbreathing vehicle which involves a complex study of the inter-relationship among many parameters: internal-external expansion, vehicle lift, drag, pitching moments, and structural and weight limitations. The source flow characteristic approach to the design process was extended and improved, and streamline interpolation procedure was incorporated. All characteristic and boundary calculations were made compatible with frozen, equilibrium and ideal gas thermodynamic options, while slip surface calculations (cowl interaction) were extended to underexpanded flow conditions. Since viscous forces can significantly influence vehicle forces, pitching moments and structural/weight considerations, a local integration via flat plate boundary layer skin friction and heat transfer coefficients was included. These effects are calculated using the Spalding and Chi method, and all force and moment calculations are performed via integration of the local forces acting on the specified vehicle wetted areas.

Delguidice, P. D.↗

DOE OSTI2020

Variations of Stress Parameters in the Southern California Plate Boundary Around the South Central Transverse Ranges

We examine the stress field in Southern California with a focus on the region near the South Central Transverse Ranges (SCTR), using a refined stress inversion methodology. We independently invert declustered and aftershocks focal mechanisms from the years 1981 to 2017. Comparisons between the stress field orientations and the stress ratios from these inversions provide information on local sources of the stress field. Regionally, the SHmax tends to be toward NNE and the stress ratios vary from transtensional stress regime near the Eastern California Shear Zone (ECSZ), to strike-slip faulting near the SCTR, and toward transpression near the Western Transverse Ranges. Detailed analysis of stress parameters near the SCTR indicates deviations from the regional strike-slip faulting including the following: (1) The San Bernardino Mountain area shows S Hmax direction toward NNW and transpressional stress components likely associated with the motions of the San Andreas Fault and ECSZ; (2) the Cajon Pass and San Gorgonio Pass show transpressional stress regime near the bottom of the seismogenic zone likely associated with the elevated topography; and (3) in Crafton Hills, rotation of the principal stress plunges and SHmax direction and transtensional stress regime below ~10 km, along with lower estimated apparent friction coefficient, suggest a weak fault possibly associated with deep creep. The performed multiscale analysis resolves effects of regional and local loadings. The average stress parameters in the analyzed 37 years do not show significant temporal variations of stress field near the SCTR region.

58 GEOSCIENCES↗

NASA NTRS1991

Nonequilibrium chemical and radiation coupling phenomena in AOTV flowfields

A flowfield model for the nonequilibrium stagnation region of high altitude entry vehicles which includes nonequilibrium chemistry, multitemperature, viscous, conduction, and diffusion effects is presented. It contains coupled nongray nonequilibrium radiative transfer for atoms and molecules and local thermodynamic nonequilibrium phenomena. Comparison with Fire 2 flight data verifies that the model is reasonably accurate; and it has been applied to two AFE trajectory points, a high speed return from Mars, a series of points at 80 km for 12 to 16 km/sec, and three altitudes at 16 km/sec. Based on these results shock slip is significant, radiation cooling/coupling is minor at AFE conditions but important by 14 km/sec and dominant at 16 km/sec, radiation for the AFE is small but important and primarily molecular, above 12 km/sec atomic radiation is a significant or dominant portion of the total heating, and local thermodynamic nonequilibrium is important and should be included in all models.

Carlson, Leland A.↗

NASA NTRS1988

Anisotropic constitutive modeling for nickel base single crystal superalloys using a crystallographic approach

A micromechanical model based on crystallographic slip theory was formulated for nickel-base single crystal superalloys. The current equations include both drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments have been conducted to evaluate the effect of back stress in single crystals. The results showed that (1) the back stress is orientation dependent; and (2) the back stress state variable in the inelastic flow equation is necessary for predicting anelastic behavior of the material. The model also demonstrated improved fatigue predictive capability. Model predictions and experimental data are presented for single crystal superalloy Rene N4 at 982 C.

Stouffer, D. C.↗

DOE OSTI2022

Investigation of crossed-twin structure formation in magnesium and magnesium alloys

In this work, the effect of alloying addition on the propensity for twin-twin interactions to transform into crossed-twin structures in magnesium alloys is investigated. A full-field elasto-viscoplastic fast Fourier transform (EVP-FFT) framework combined with a discrete twin model and dislocation density-based hardening law for slip strengths is used to calculate the micromechanical fields in the crystalline matrix around the interacting twins. AZ31 and MgLi alloys are selected along with pure Mg to study the influence of plastic anisotropy in connection with alloying elements. These alloys were selected since their plastic anisotropy measure, which is defined as the ratio between the critical resolved shear stress for pyramidal $\langle$c +a$\rangle$ and basal $\langle$a$\rangle$ slip modes, spanned a wide range. To quantify the role of twin thicknesses, we probe a range of impinging twin thicknesses while fixing the recipient twin thickness. The analysis reveals that: (i) the local driving stress for crossed twin structure formation generated from the interaction of the two twins is lower in a low plastically anisotropic material, like a MgLi alloy, than a high plastically anisotropic material like pure Mg and (ii) the critical impinging twin thickness needed to form the crossed twin structure in pure Mg, AZ31 and MgLi alloys is ~0.5, ~0.75 and ~1.5 times the recipient twin thickness. We propose a relationship between the tendency for crossed twin structure formation and the experimentally observed higher ductility in MgLi alloys compared to pure Mg. Finally, one key implication of the findings is that crossed- twin structure formation can be hindered and the ductility of magnesium alloy thereby improved by properly choosing alloying elements that lower the slip strength for pyramidal $\langle$c + a$\rangle$ slip.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dislocation channel broadening–A new mechanism to improve irradiation-assisted stress corrosion cracking resistance of additively manufactured 316 L stainless steel

Additively manufactured (AM) 316 L stainless steel (SS) after hot isostatic pressing (HIP) was found to exhibit superior resistance to irradiation-assisted stress corrosion cracking (IASCC) in high-temperature water, as compared to wrought 316 L SS. The well-accepted IASCC factors of radiation-induced segregation (RIS) and radiation hardening are not accurate descriptions of IASCC susceptibility in this case. A decreased strain localization along grain boundaries, caused by dislocation channel broadening, was confirmed to suppress crack initiation. A unique distribution of irradiation-induced defects in HIP AM 316 L SS eased dislocation cross-slip compared to those in the wrought counterpart, thus increasing the channel width near the grain boundaries. Here for the first time, this study highlights the importance of dislocation channel broadening as a potential mechanism to further improve the IASCC resistance of 316 L SS and provides direct experimental evidence based on commercial-grade materials.

316L stainless steel↗