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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers

Neural network potentials (NNPs) can greatly accelerate atomistic simulations relative to ab initio methods, allowing one to sample a broader range of structural outcomes and transformation pathways. In this work, we demonstrate an active sampling algorithm that trains an NNP that is able to produce microstructural evolutions with accuracy comparable to those obtained by density functional theory, exemplified during structure optimizations for a model Cu–Ni multilayer system. We then use the NNP, in conjunction with a perturbation scheme, to stochastically sample structural and energetic changes caused by shear-induced deformation, demonstrating the range of possible intermixing and vacancy migration pathways that can be obtained as a result of the speedups provided by the NNP. The code to implement our active learning strategy and NNP-driven stochastic shear simulations is openly available at https://github.com/pnnl/Active-Sampling-for-Atomistic-Potentials .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Knots are not for naught: Design, properties, and topology of hierarchical intertwined microarchitected materials

Lightweight and tough engineered materials are often designed with three-dimensional hierarchy and interconnected structural members whose junctions are detrimental to their performance because they serve as stress concentrations for damage accumulation and lower mechanical resilience. We introduce a previously unexplored class of architected materials, whose components are interwoven and contain no junctions, and incorporate micro-knots as building blocks within these hierarchical networks. Tensile experiments, which show close quantitative agreements with an analytical model for overhand knots, reveal that knot topology allows a new regime of deformation capable of shape retention, leading to a ~92% increase in absorbed energy and an up to ~107% increase in failure strain compared to woven structures, along with an up to ~11% increase in specific energy density compared to topologically similar monolithic lattices. Our exploration unlocks knotting and frictional contact to create highly extensible low-density materials with tunable shape reconfiguration and energy absorption capabilities.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Coherent Strain-Inhibiting Phase Construction of Lithium-Rich Manganese-Based Oxide Toward High Mechanochemical Stability

A layered lithium-rich manganese-based oxide cathode, containing $R\overline{3}m$ (LiTMO 2 , TM = Mn, Ni, Co) and $C2/m$ (Li 2 MnO 3 ) nanodomains, utilizes both transition metals and oxygen redox to yield substantial energy density. However, the inherent heterogeneous nature and distinct nanodomain redox chemistries of layered lithium-rich oxides will inevitably cause pernicious lattice strain and structural displacement, which can hardly be eliminated by conventional doping or coating strategies and result in accelerated performance decay. Herein, we incorporate a strain-inhibiting perovskite phase coherently grown within the layered structure to effectively restrain the displacement and lattice strain during uneven Li-ion extraction. The enhanced mechanochemical stability of the designed cathode benefits the persistent structure and reversible oxygen redox, thereby achieving high initial Coulombic efficiency and stable cycling and voltage profiles. In conclusion, our approach of lattice engineering alleviates the strain and displacement caused by inhomogeneous reactivity between heterogeneous nanodomains and promotes the development of advanced cathode materials with long durability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Investigation of high-pressure turbulent jets using direct numerical simulation

Direct numerical simulations of free round jets at a Reynolds number (Re D ) of 5000, based on jet diameter (D) and jet-exit bulk velocity (U e ), are performed to study jet turbulence characteristics at supercritical pressures. The jet consists of nitrogen (N 2 ) that is injected into N 2 at the same temperature. To understand turbulent mixing, a passive scalar is transported with the flow at unity Schmidt number. Two sets of inflow conditions that model jets issuing from either a smooth contraction nozzle (laminar inflow) or a long pipe nozzle (turbulent inflow) are considered. By changing one parameter at a time, the simulations examine the jet-flow sensitivity to the thermodynamic condition (characterized in terms of the compressibility factor ($Z$) and the normalized isothermal compressibility), inflow condition and ambient pressure (p ∞ ) spanning perfect- to real-gas conditions. The inflow affects flow statistics in the near field (containing the potential core closure and the transition region) as well as further downstream (containing fully developed flow with self-similar statistics) at both atmospheric and supercritical p ∞ . The sensitivity to inflow is larger in the transition region, where the laminar-inflow jets exhibit dominant coherent structures that produce higher mean strain rates and higher turbulent kinetic energy than in turbulent-inflow jets. Decreasing $Z$ at a fixed supercritical p ∞ enhances pressure and density fluctuations (non-dimensionalized by local mean pressure and density, respectively), but the effect on velocity fluctuations depends also on the local flow dynamics. When $Z$ is reduced, large mean strain rates in the transition region of laminar-inflow jets significantly enhance velocity fluctuations (non-dimensionalized by local mean velocity) and scalar mixing, whereas the effects are minimal in jets from turbulent inflow.

42 ENGINEERING↗

NASA NTRS1989

The space microwave interferometer and the search for cosmic background gravitational wave radiation

Present and planned investigations which use interplanetary spacecraft for gravitational wave searches are severely limited in their detection capability. This limitation has to do both with the Earth-based tracking procedures used and with the configuration of the experiments themselves. It is suggested that a much improved experiment can now be made using a multiarm interferometer designed with current operating elements. An important source of gravitational wave radiation, the cosmic background, may well be within reach of detection with these procedures. It is proposed to make a number of experimental steps that can now be carried out using TDRSS spacecraft and would conclude in the establishment of an operating multiarm microwave interferometer. This interferometer is projected to have a sensitivity to cosmic background gravitational wave radiation with an energy of less than 10(exp -4) cosmic closure density and to periodic waves generating spatial strain approaching 10(exp -19) in the range 0.1 to 0.001 Hz.

Anderson, Allen Joel↗

NASA NTRS2001

Modified Mode-I Cracked Sandwich Beam (CSB) Fracture Test

Five composite sandwich panels were fabricated using vacuum assisted resin transfer molding (VARTM). Four of these panels had E-glass/vinylester facesheets and one had carbon/epoxy facesheets. The sandwich panels had different density PVC foam cores. The four E-glass panels had core densities of 80, 100, 130, 200 kg/cu m. The sandwich with carbon/epoxy 3 facesheets had a core with density of 100 kg/cu m. Fracture tests were conducted using a modified Cracked Sandwich Beam (CSB) test configuration. Load displacement curves were obtained for loading and unloading of the specimens during crack growth. Various increments of crack growth were monitored. Critical Strain Energy Release Rates (SERR) were determined from the tests using the area method. The critical values of SERR can be considered the fracture toughness of the sandwich material. The fracture toughness ranged 367 J/sq m to 1350 J/sq m over the range of core densities. These results are compared to the Mode-I fracture toughness of the PVC foam core materials and values obtained for foam-cored sandwiches using the TSD specimen. Finite-element analyses (FEA) were performed for the test configuration and Strain Energy Release Rates were calculated using the Virtual Crack Closure Technique (VCCT). The SERR values determined from the FEA were scaled to the fracture loads, or critical loads, obtained from the modified CSB tests. These critical loads were in close agreement with the test values.

Smith, S. A.↗

DOE OSTI2025

Correlating energy density induced residual stress, porosity, and mechanical property variations in directed energy deposition using neutron diffraction and imaging techniques

In a directed energy deposition (DED) process, the energy density deposited into the materials drives the structure and properties. The energy density is influenced by several printing parameters, such as laser power, hatch spacing, scanning speed, etc. In this study, 316L stainless steels samples were fabricated with varying hatch spacing aiming to induce variations in sample microstructure and properties. A combination of techniques including engineering neutron diffraction, neutron computed tomography, and tensile testing, were employed to correlate the structure and macroscopic properties. Porosity was predominantly observed at the bottom of the deposited materials and was effectively reduced by decreased hatch spacing. Correlatively, compressive residual stress was observed at the bottom of the specimens, while internal stress is largely determined by the hatch spacing. The residual stress in general decreases as the hatch spacing decreases. The maximum ultimate tensile strength (UTS) was found to increase from 517.4 to 528.6 MPa with a strain increased from 0.847 to 0.897 as the hatch spacing decreased from 0.45 to 0.42 mm. However, further increase in energy density by reducing the hatch spacing resulted in a significant decrease in UTS (as low as 452 MPa). This work provides new insights from bulk non-destructive techniques into correlating energy density induced residual stress, porosity, and mechanical property variations in directed energy deposition.

316L stainless steel↗

DOE OSTI2025

Tailoring Mechanical Properties of a Multi-Principle-Element Alloy by a Multi-Length-Scale Approach

A multiscale strengthening approach was employed to tailor the mechanical properties of a NiCoCr-based multi-principal element alloy (MPEA). Initially, the addition of Mo was utilized to strengthen the alloys by achieving grain size refinement, severe lattice distortion, and a reduction in stacking fault energy (SFE). Subsequently, the Suzuki segregation phenomenon was leveraged by carefully controlling stacking fault (SF) density via pre-straining and a subsequent 500°C heat treatment. Consequently, the Mo-added MPE alloys that were pre-strained and subsequently heat-treated exhibited a true yield stress of 2.3 GPa, with a corresponding fracture elongation of 12%. The Mo promotes complex SF interactions and the SFs formed during prior straining serve as sites for Suzuki segregation during subsequent heat treatment, varying the local SFE with Cr segregation, creating a roughened landscape and hindering dislocation dynamics. This multiscale strengthening approach presents a promising route for achieving desired mechanical properties in MPEAs.

mechanical properties↗

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 NTRS2001

Model For Bending Actuators That Use Electrostrictive Graft Elastomers

Recently, it was reported that an electrostrictive graft elastomer exhibits large electric field-induced strain (4%). Combined with its high mechanical modulus, the elastomer can offer very promising electromechanical properties, in terms of output mechanical energy density, for an electroactive polymeric material. Therefore, it has been considered as one of the candidates that can be used in high performance, low mass actuation devices in many aerospace applications. Various bilayer- based bending actuators have been designed and fabricated. An analytic model based on beam theory in the strength of materials has been derived for the transverse deflection, or curvature, and the longitudinal strain of the bi-layer beam. The curvature and strain are functions of the applied voltage and the thickness, width, and Young s modulus of the active and passive layers. The model can be used to optimize the performance of electrostrictive graft elastomer-based actuators to meet the requirements of various applications. In this presentation, optimization and sensitivity studies are applied to the bending performance of such actuators.

Costen, Robert C.↗

DOE OSTI2020

A Physically-Based Model for Thermo-Oxidative and Hydrolytic Aging of Elastomers

A computationally efficient model is proposed to capture the loss of mechanical performance due to chemical aging that are formed as the competition of chain scission and cross-link formation/dissolution, such as thermo-oxidative aging or hydrolytic aging. The model should be considered an extension of our recent models [1, 2, 3] which further simplifies the matrix behavior based on the assumption of independence of environmental and mechanical damage. The model uses this assumption to reduce the necessary material parameters needed to model constitutive and inelastic behavior of elastomers during aging. To this end, the model can provide accurate predictions of the material performance with the significantly fewer number of fitting parameters. The model is relevant for all decay mechanisms formed by the occurrence of two simultaneous micro-mechanisms; (i) formation/reduction of the cross-links, and (ii) chain scission, both of which are present in thermo-oxidation and hydrolytic aging. Assuming the alteration of the chain density along the aging trajectory is identical to the peroxide cross-link density for thermo-oxidation, and the change of the average molecular weight for hydrolysis, the strain energy of polymer matrix can be rewritten as a function of deformation, deformation history, storage time and aging temperature. Next, the modified network alteration model is formulated for implementation into Finite Element (FE) simulations. The model is built on the presumption of homogeneous and consistent oxygen/water absorption and thus is mainly relevant for relatively thin samples exposed to environmental loads for a long time. The proposed model includes only six physically inspired material parameters. Therefore, while it is computationally efficient, it shows good agreement with own experimental data, which performed on various range of accelerated aging temperatures and times. With respect to its computational efficiency, simplicity, accuracy, and interpret-ability, the model is the right choice for advanced implementations in FE programs.

42 ENGINEERING↗

DOE OSTI2020

Effect of grain structure and strain rate on dynamic recrystallization and deformation behavior: A phase field-crystal plasticity model

Herein, a phase field (PF)-crystal plasticity (CP) model has been developed to study the effects of initial grain structures, recrystallized grain orientation, and strain rates on dynamic recrystallization and deformation behavior under stress states typical of the Shear Assisted Processing and Extrusion (ShAPE) process. The model takes the geometrically necessary dislocation density as the nucleation criterion for recrystallization and minimizes the deformation energy as the driving force of recrystallized grain growth. Using this model, the effects of grain orientations and strain rates on dynamic recrystallization and deformation behavior were simulated. The results demonstrate that (1) a polycrystalline structure with the texture observed in ShAPE process has the lowest yield stress under the ShAPE stress conditions, (2) the recrystallized grains with the texture observed in ShAPE process largely soften the materials, and (3) higher shear strain rate or rotation speed results in larger magnitude of material softening.

36 MATERIALS SCIENCE↗

NASA NTRS2005

Strained Hydrocarbons as Potential Hypergolic Fuels

A storable combination of high-energy hypergolic fuel and oxidizer is advantageous to the future of reusable launch vehicles (RLVs). The combination will allow an increase in energy per unit volume of fuel and eliminate the need for an external ignition system. Strained systems have been studied as potential high-density fuels. Adding hypergolic functional groups, such as amino groups, to these hydrocarbons will potentially allow auto ignition of strained systems with hydrogen peroxide. Several straight chain amines and their strained counterparts containing an equivalent number of carbon atoms have been purchased and synthesized. These amines provide initial studies to determine the effects of fuel vapor pressure, strain energy, fuel miscibility, and amine substitution upon fuel ignition time and hypergolicity with hydrogen peroxide as an oxidizer.

Source record↗

DOE OSTI2025

A phase-field fracture formulation for generalized standard materials: The interplay between thermomechanics and damage

Accurately modeling fracture of ductile materials poses open challenges in the field of computational mechanics due to the multiphysics nature of their failure processes. Integrating the interplay between thermodynamics and damage into ductile fracture models is vital for predicting critical failure modes. Here, in this paper, we develop a versatile phase-field (PF) framework for modeling ductile fracture, taking into account finite-strain elasto-plasticity. The framework stems from a variational formulation of constitutive relations for generalized standard materials (GSMs), whose response is described by a Helmholtz free energy and a dissipation pseudo-potential. Its variational structure is based on a minimum principle for a functional that expresses the sum of power densities for reversible and irreversible processes. By minimizing this functional with a constraint on a von Mises yield function, we derive the evolution equation for the equivalent plastic strain and an associative flow rule. This constrained optimization problem is analytically solved for a wide class of thermo-viscoplasticity models. The key innovations of the current work include (i) a cubic plastic degradation function that accounts for a non-vanishing damage-dependent yield stress, (ii) closed-form expressions of the Helmholtz free energy and dissipation pseudo-potential for three thermo-viscoplasticity models, (iii) an extended Johnson–Cook plasticity model with a nonlinear hardening law, and (iv) a plastic work heat source that depends on the plastic degradation function and a variable Taylor–Quinney (TQ) coefficient. The capabilities of the proposed framework are tested with the aid of four ductile fracture problems, including the Sandia Fracture Challenge. In each of these problems, we examine the evolution of relevant field variables such as the PF order parameter, the equivalent plastic strain, the temperature, and the internal power dissipation density, in addition to the overall structural response quantified by the force–displacement curve. These numerical studies demonstrate that the proposed framework effectively represents ductile fracture, yielding computational results that exhibit good agreement with experimental data.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Ultrasonic wave propagation in two-phase media: Spherical inclusions

The scattering theory, recently developed via the extended method of equivalent inclusion, is used to study the propagation of time-harmonic waves in two-phase media of elastic matrix with randomly distributed elastic spherical inclusion materials. The elastic moduli and mass density of the composite medium are determined as functions of frequencies when given properties and concentration of the spheres and the matrix. Velocity and attenuation of ultrasonic waves in two-phase media are determined for cases of distributed spheres and localized damage. An averaging theorem that requires the equivalence of the strain energy and the kinetic energy between the effective medium and the original matrix with spherical inhomogeneities is employed to derive the effective moduli and mass density. The functional dependency of these quantities upon frequencies and concentration provides a method of data analysis in ultrasonic evaluation of material properties. Numerical results or moduli, velocity and/or attenuation as functions of concentration of inclusion material, or porosity, are graphically displayed.

Fu, L. S.↗

NASA NTRS1984

Ultrasonic wave propagation in two-phase media - Spherical inclusions

Fu, L. S.↗

DOE OSTI2024

Strain-Driven Surface Reactivity in Magnesium-Ion Battery Cathodes

Successful deployment of a Mg-ion battery requires cathodes that can achieve reversible Mg intercalation and high energy density. Recent theoretical and experimental studies indicated that the overall transport is likely limited by sluggish Mg transport at the cathode-electrolyte interface and not Mg diffusion through bulk. Here, in this work, we investigated the surface electrochemical activity of Mg ions by using a spinel-structured manganese oxide thin-film model system and in situ X-ray scattering. In combination with post-mortem microscopy analysis, we found that magnesium insertion was more favorable than subsequent extraction near the surface of the Mg x Mn 2 O 4 film, resulting in overmagnesiation, and eventually amorphization of the surface. This structural irreversibility and high overpotential required for Mg extraction could explain significant voltage hysteresis and Mg surface enrichment previously observed in bulk cathodes. Density functional theory calculations suggested that the tendency for the Mg surface enrichment could be associated with Mg diffusion kinetics, which varies with the strain state evolved due to constrained film volume change during Mg insertion and extraction. Particularly, out-of-plane Mg migration was predicted to be favorable in the tensile strain rather than in the compressive case.

25 ENERGY STORAGE↗

DOE OSTI2021

A Modified Network Alteration Model to Predict Quasi-Static Behavior of the Cross-Linked Polymers During Hydrolytic Aging

Abstract The network alteration theory is utilized to capture the effects of hydrolytic aging on the mechanical integrity of the polymer matrix. Hydrolytic degradation generally considered as a result of two simultaneous chemical phenomena; (i) reduction of the cross-links, and (ii) active chain loss. Assuming the alteration of the chain density is identical to the change of the number average molecular weight along the aging trajectory, the strain energy of polymer matrix can be rewritten as a function of deformation, deformation history, storage time, and aging temperature. The proposed model includes only five physically inspired material parameters. Thus, while it is computationally efficient, it shows good agreement with own experimental data, which performed on various range of accelerated aging temperatures and times. With respect to its computational efficiency, simplicity, accuracy, and interpret-ability, the model is a good choice for advanced implementations in FE programs.

Bahrololoumi, Amir↗