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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Additively manufactured refractory high-entropy alloys with superior radiation resistance

Refractory high-entropy alloys (RHEAs) are promising candidates for next-generation nuclear and high-temperature applications. Among many approaches to manufacture RHEAs, additive manufacturing (AM) represents the most recent and advanced metal manufacturing method which allows near-net-shape manufacturing to reduce material waste and post-processing time. However, performance of AM RHEAs under complex irradiation conditions remains largely unexplored. Here, in this study, we demonstrate for the first time the response of directed energy deposition (DED) AM quaternary RHEAs (HfTaVW, CrTaVW) subjected to sequential dual-beam ion irradiation, consisting of helium pre-implantation followed by high-dose heavy ion bombardment. Compositions of DED AM RHEAs were selected using Monte Carlo (MC) simulations based on a cluster expansion (CE) Hamiltonian parameterized by density functional theory (DFT). Post-irradiation microstructural characterization revealed that the AM RHEA maintained remarkable stability, with suppressed helium bubble growth and reduced defect accumulation compared to conventional alloys. Even at high doses (∼100 dpa), the alloy exhibited no void swelling, a low density of dislocation loops, and no evidence of severe degradation. These results highlight the intrinsic ability of AM-derived microstructures and multicomponent chemistry to synergistically mitigate irradiation effects. Our findings establish AM RHEAs as a class of materials with superior resistance to radiation damage under conditions relevant to advanced fusion and fission environments and demonstrate the importance of sequential ion beam studies in evaluating their long-term performance.

36 MATERIALS SCIENCE↗
DOE OSTI2014

An analytical model to predict curvature effects of the carbon nanotube on the overall behavior of nanocomposites

In this study, analytical expressions are introduced to provide a better understanding of carbon nanotubes (CNTs) curvature on the overall behavior of nanocomposites. The curviness of CNT is modeled as the wave geometries, and the transformed physical characteristics are applied to micromechanical framework. Since five independent elastic constants of CNTs are essential to derive the waviness effect, atomistic molecular statics simulations with varying nanotube radii are conducted. Influences of CNT curviness on the effective stiffness of the nanocomposites are analyzed, noting that the curvature effect is significantly influential on the effective stiffness of the nanocomposites, and it may improve or reduce the reinforcing effect depending on the orientation of CNTs. In addition, the predictions are compared with experimental data of the CNT-reinforced nanocomposites to assess the reliability of the proposed method. The developed constitutive model is expected to be used to determine the volume concentration of the reinforcing CNTs and mechanical responses of CNT-reinforced composites under various CNT curvature, radius, and orientation conditions.

42 ENGINEERING↗
DOE OSTI2025

Electrically‐Driven Metal‐Insulator Transitions Emerging from Localizing Current Density and Temperature

Negative differential resistance (NDR) is a key electronic response enabling two‐terminal artificial neurons that can be achieved through different physical phenomena, including phase‐homogeneous current density and temperature (electro‐thermal) localizations and spatially‐localized metal‐insulator phase transitions (MITs). These two effects have been observed to occur sequentially in select electrically‐biased transition metal oxides. However, it is unknown why and under what conditions localizing behaviors precede MITs, particularly as a function of device length scale. To this end, the interplay between phase‐homogeneous electro‐thermal localizations and MITs is investigated in a 3D multiphysics simulation of a lateral thin film device, using the material properties of the prototype MIT material VO 2 . These findings demonstrate that the MIT is nucleated through dynamically localizing current density and temperature. A critical device width (≈0.7 µm in this study) is identified, below which both the electrically‐induced electro‐thermal and phase inhomogeneities cease to appear. It is demonstrated that the formation of spatial inhomogeneities directly relates to device dimensions, and demonstrate the decoupling of NDR from the MIT through device scaling relationships. These results provide insight into the material phenomena underlying the material's electrical responses, clarifying conditions under which spatial inhomogeneities form in electrically‐biased MIT materials.

artificial neuron↗
DOE OSTI2025

Probing Hydrogen-Bond Anharmonicity in Cocrystals with Colossal Thermal Expansion

Organic cocrystals with sizable anisotropic thermal expansion (TE) are attractive building blocks for thermally responsive soft actuators. Such materials often display intermolecular H-bonding, whose thermal strength fluctuations are frequently overlooked if displacements and/or conformational changes are visible during TE. In this work, we employed variable-temperature single-crystal synchrotron diffraction to investigate the linear expansion coefficients of two organic cocrystals, 1 and 2, which exhibit colossal thermal expansivity exceeding 140 MK –1 . Despite such pronounced TE, solid-state 2 H and 13 C NMR experiments show no evidence of fast internal reorientations or large-amplitude molecular displacement during expansion. Although nondirectional π–π stacking dominates the colossal TE, our results indicate that hydrogen bonds play a non-negligible role in the anisotropic response. Molecular dynamics simulations reveal a temperature-dependent broadening of H-bond length distributions, which arises from the increased thermal sampling of an anharmonic potential energy surface. Our data support an expansion mechanism based on cooperativity in π-π interactions, accompanied by thermal softening and fluctuation-driven stretching of directional hydrogen bonds in these molecular solids. This mechanism underscores the significance of directional interactions in organic cocrystals, which is a key factor in the design of organic thermoresponsive crystalline materials.

Hernández-Morales, Ernesto A. [Univ. Nacional Auto↗
DOE OSTI2022

304L Can Crush Validation Studies

Accurate prediction of ductile behavior of structural alloys up to and including failure is essential in component or system failure assessment, which is necessary for nuclear weapons alteration and life extensions programs of Sandia National Laboratories. Modeling such behavior requires computational capabilities to robustly capture strong nonlinearities (geometric and material), rate- dependent and temperature-dependent properties, and ductile failure mechanisms. This study's objective is to validate numerical simulations of a high-deformation crush of a stainless steel can. The process consists of identifying a suitable can geometry and loading conditions, conducting the laboratory testing, developing a high-quality Sierra/SM simulation, and then drawing comparisons between model and measurement to assess the fitness of the simulation in regards to material model (plasticity), finite element model construction, and failure model. Following previous material model calibration, a J 2 plasticity model with a microstructural BCJ failure model is employed to model the test specimen made of 304L stainless steel. Simulated results are verified and validated through mesh and mass-scaling convergence studies, parameter sensitivity studies, and a comparison to experimental data. The converged mesh and degree of mass-scaling are the mesh discretization with 140,372 elements, and a mass scaling with a target time increment of 1.0e-6 seconds and time step scale factor of 0.5, respectively. Results from the coupled thermal-mechanical explicit dynamic analysis are comparable to the experimental data. Simulated global force vs displacement (F/D) response predicts key points such as yield, ultimate, and kinks of the experimental F/D response. Furthermore, the final deformed shape of the can and field data predicted from the analysis are similar to that of the deformed can, as measured by 3D optical CMM scans and DIC data from the experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Characterization of Depleted-Uranium Strength and Damage Behavior

The intent of this report is to document the status of our knowledge of the mechanical and damage behavior of Depleted Uranium(DU hereafter). This report briefly summaries the motivation of the experimental and modeling research conducted at Los Alamos National Laboratory(LANL) on DU since the early 1980’s and thereafter the current experimental data quantifying the strength and damage behavior of DU as a function of a number of experimental variables including processing, strain rate, temperature, stress state, and shock prestraining. The effect of shock prestraining on the structure-property response of DU is described and the effect on post-shock mechanical behavior of DU is discussed. The constitutive experimental data utilized to support the derivation of two constitutive strength (plasticity) models, the Preston-Tonks-Wallace (PTW) and Mechanical Threshold Stress (MTS) models, for both annealed and shock prestrained DU are detailed and the Taylor cylinder validation tests and finite-element modeling (FEM) utilized to validate these strength models is discussed. The similarities and differences in the PTW and MTS model descriptions for DU are discussed for both the annealed and shock prestrained conditions. Quasi-static tensile data as a function of triaxial constraint and spallation test data are described. An appendix additionally briefly describes low-pressure equation-of-state data for DU utilized to support the spallation experiments. The constitutive behavior of DU screw/bolt material is presented. The response of DU subjected to dynamic tensile extrusion testing as a function of temperature is also described. This integrated experimental technique is planned to provide an additional validation test in the future. The damage data as a function of triaxiality, tensile and spallation data, is thereafter utilized to support derivation of the Tensile Plasticity (TEPLA) damage model and simulations for comparison to the DU spallation data are presented. Finally, a discussion of future needs in the area of needed DU strength and damage research at LANL is presented to support the development of physically-based predictive strength and damage modeling capability.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Coupling of Mechanical Behavior of Lithium Ion Cells to Electrochemical-Thermal Models for Battery Crush; NREL (National Renewable Energy Laboratory)

Propagation of failure in lithium-ion batteries during field events or under abuse is a strong function of the mechanical response of the different components in the battery. Whereas thermal and electrochemical models that capture the abuse response of batteries have been developed and matured over the years, the interaction between the mechanical behavior and the thermal response of these batteries is not very well understood. With support from the Department of Energy, NREL has made progress in coupling mechanical, thermal, and electrochemical lithium-ion models to predict the initiation and propagation of short circuits under external crush in a cell. The challenge with a cell crush simulation is to estimate the magnitude and location of the short. To address this, the model includes an explicit representation of each individual component such as the active material, current collector, separator, etc., and predicts their mechanical deformation under different crush scenarios. Initial results show reasonable agreement with experiments. In this presentation, the versatility of the approach for use with different design factors, cell formats and chemistries is explored using examples.

25 ENERGY STORAGE↗
DOE OSTI2022

Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations

Explicit time-dependent electronic structure theory methods are increasingly prevalent in the areas of condensed matter physics and quantum chemistry, with the broad-band optical absorptivity of molecular and small condensed-phase systems nowadays routinely studied with such approaches. Here, in this paper, it is demonstrated that electronic dynamics simulations can similarly be employed to study cross sections for the scattering-induced electronic excitations probed in nonresonant inelastic X-ray scattering and momentum-resolved electron energy loss spectroscopies. A method is put forth for evaluating the electronic dynamic structure factor, which involves the application of a momentum boost-type perturbation and transformation of the resulting reciprocal space density fluctuations into the frequency domain. Good agreement is first demonstrated between the dynamic structure factor extracted from these electronic dynamics simulations and the corresponding transition matrix elements from linear response theory. The method is then applied to some extended (quasi)one-dimensional systems, for which the wave vector becomes a good quantum number in the thermodynamic limit. Finally, the dispersion of many-body excitations in a series of hydrogen-terminated graphene flakes (and twisted bilayers thereof) is investigated to highlight the utility of the presented approach for capturing morphology-dependent effects in the inelastic scattering cross sections of nanostructured and/or noncrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Synergy between phase transformation and domain switching in two morphotropic phase boundary ferroelectrics

We present that many applications of ferroic materials take advantage of the microstructural redistribution under an external stimulus. Despite extensive studies on the microstructural evolution during both domain switching and phase transformations of high-performance ferroelectrics near morphotropic phase boundaries (MPBs), the synergetic interactions between both leading factors remain unclear. Herein, we have illustrated and discerned the correlative response of phase transformation and domain switching in an archetypical piezoceramic of PbTiO 3 -BiScO 3 using a combination of in situ high-energy synchrotron x-ray diffraction and phase-field simulations. The direct structural evidence and domain development from simulations reveal a significant reversible orientation-dependent emerging phase transformation and enhanced domain switching. Increasingly populated polarization variants aligned with the applied electric field owing to this strong synergistic interaction play an important role in enhancing the piezoelectric performances of MPB ferroelectrics. Lastly, in addition to providing further insight into the microstructures of ferroelectrics, the present results have the potential to guide the design of high-performance materials.

36 MATERIALS SCIENCE↗
NASA NTRS2020

An Improved Plastically Dilatant Unified Viscoplastic Constitutive Formulation for Multiscale Analysis of Polymer Matrix Composites Under High Strain Rate Loading

Polymer matrix composites are commonly used to fabricate energy-absorbing structures expected to experience impact loading. As such, a detailed understanding of the dynamic response of the constituent materials is necessary. Since the rate, temperature, and pressure dependence of carbon fiber reinforced polymer matrix composites are primarily manifestations of the rate, temperature, and pressure dependence of the polymer matrix, it is crucial that the constitutive behavior of the matrix be accurately characterized. In this work, an existing unified viscoplastic constitutive formulation is extended to ensure thermodynamic consistency and to more accurately account for the tension-compression asymmetry observed in the response of polymeric materials. A new plastic potential function is proposed, and elementary loading conditions are utilized to determine relations between model constants to ensure nonnegative plastic dissipation, a necessary thermodynamic requirement. Expressions for plastic Poisson’s ratios are derived and are bounded by enforcing nonnegative plastic dissipation. The model is calibrated against available experimental data from tests conducted over a range of strain rates, temperatures, and loading cases on a representative thermoset epoxy; good correlation between simulations and experimental data is obtained. Temperature rises due to the conversion of plastic work to heat are computed via the adiabatic heat energy equation. The viscoplastic polymer model is then used as a constitutive model in the generalized method of cells micromechanics theory to investigate the effects of matrix adiabatic heating on the high strain rate response of a unidirectional composite. The thermodynamic consistency of the model ensures plastic dissipation can only cause an increase in temperature. Simulation results indicate that significant thermal softening due to the conversion of plastic work to heat is observed in the composite for matrix dominated deformation modes.

Impact loading↗
DOE OSTI2024

Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy

Abstract Geometrically necessary dislocation (GND) content is measured from mm 3 -scaled Ti7Al three-dimensional (3D) microstructural data using a theory extended for hexagonal close packed crystals, which accounts for basal, prismatic and pyramidal ⟨ c + a ⟩ type dislocation content. The Ti7Al samples have been mechanically pre-strained to two different strain levels, and will then be strained along the same axis in uniaxial tension during simulation. Both inter- and intragranular GNDs across the microstructures have been characterized, with a large contribution of pyramidal ⟨ c + a ⟩ GNDs, consistent with the relative slip activity involved in pre-straining. The spatially resolved crystallographic GND distributions within the 3D microstructures are used to instantiate a microstructure model for forward modeling deformation simulations by a dislocation density hardening elasto-viscoplastic fast Fourier transform framework. Coarsening the voxel resolution during the initial microstructure construction procedure is shown to strongly impact both the magnitude and spatial distribution of the GNDs and in turn the forward deformation response of the pre-strained material. This study indicates that the voxel resolution desired when transferring from measured to model microstructures need not only be proportionally scaled with the microstructure but also sufficiently fine to capture the subgranular orientation gradients that may already be present in the material.

Materials Science↗
DOE OSTI2026

RADAI: A Large-Scale Realistic Dataset for Radiation Detection Algorithm Development

Open, realistic datasets are essential for developing and benchmarking radiation detection algorithms, yet they remain scarce. The Radiological Anomaly Detection and Identification (RADAI) project was develop to create datasets that meet the training and testing needs for sophisticated radiation detection algorithms. The RADAI dataset is a large-scale synthetic resource that integrates high-fidelity Monte Carlo simulations with realistic urban scenarios to capture both background variability and source signatures. RADAI models construction-material NORM, people and vehicles, urban clutter, and dynamic environmental effects such as cosmic-ray and rain-induced transients, and they provide list-mode detector data with motion and response modeling suitable for algorithm training and evaluation. The RADAI project resulted in three publicly-released complementary datasets together with an online scoring portal for standardized performance assessment and an open software toolkit that supports data access, augmentation, model development, and evaluation. These resources enable reproducible comparisons across methods and promote rigorous studies at the scale required by contemporary machine learning. By grounding algorithm development in realistic, well-documented conditions, RADAI supports progress toward more robust detection, identification, and localization in complex urban environments.

Ghawaly, James M. [Division of Computer Science an↗
DOE OSTI2020

Tomographic Image Reconstruction for the Parallel-Slit Ring Collimator Fast Neutron Emission Tomography System

For the past three years, Oak Ridge National Laboratory (ORNL) has been developing a passive fast-neutron emission tomography capability. The goal of this development is the ability to quantify the neutron source strength of individual fuel pins (rods) in spent nuclear fuel assemblies. Such a system could be used to measure the burnup of each fuel pin in a spent fuel assembly in order to take burnup credit when loading dry storage casks or to count individual fuel pins in spent fuel assemblies for safeguards purposes. At present, a laboratory prototype imager is under construction. The purpose of this prototype is to demonstrate imaging capability sufficient to resolve individual fuel pins in spent fuel assemblies. This report documents the development of the iterative reconstruction code used to perform tomographic image reconstruction, the imager response calculation used by the reconstruction code, and the results of reconstructions of simulated tomographic imaging measurements for the prototype imager design.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Oak Ridge National Laboratory's Strategic Research and Development Insights for Digital Twins

Oak Ridge National Laboratory (ORNL) is pleased to provide our response to the NITRD RFI on Digital Twins Research and Development. Digital twins are virtual representations of physical systems, leveraging real-time data to simulate and predict behaviors. ORNL is advancing digital twin technology across various disciplines, including neutron scattering, networking, science ecosystems, supercomputing, secure facilities, mobility technologies, materials design and discovery, power systems, fusion reactors, biological sciences, and earth observation. These efforts aim to enhance scientific research, operational efficiency, and decision-making processes. ORNL facilities, such as the High Flux Isotope Reactor (HFIR), Grid-C, Spallation Neutron Source (SNS), and Oak Ridge Leadership Computing Facility (OLCF), provide the infrastructure to develop and demonstrate these digital twin technologies. In this document, we lay out key challenges, research gaps, and future opportunities based on our experience with digital twins that aim to serve as useful contributions towards a National Digital Twins R&D Strategic Plan. In the remaining document, we address nine of the thirteen topic areas specified in the RFI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Measurements of Mode I Interlaminar Properties of Carbon Fiber Reinforced Polymers Using Digital Image Correlation

Numerical models based on cohesive zones are usually used to model and simulate the mechanical behavior of laminated carbon fiber reinforced polymers (CFRP) in automotive and aerospace applications and require different interlaminar properties. This work focuses on determining the interlaminar fracture toughness (G IC ) under Mode I loading of a double cantilever beam (DCB) specimen of unidirectional CFRP, serving as prototypical material. The novelty of this investigation is the improvement of the testing methodology by introducing digital image correlation (DIC) as an extensometer and this tool allows for crack growth measurement, phenomenological visualization and quantification of various material responses to Mode I loading. Multiple methodologies from different international standards and other common techniques are compared for the determination of the evolution of G IC as crack resistance curves (R-curves). The primarily metrological sources of uncertainty, in contrast to material specific related uncertainties, are discussed through a simple sensitivity analysis. Additionally, the current work offers a detailed insight into the constraints and assumptions to allow exploration of different methods for the determination of material properties using the DIC measured data. The main aim is an improvement of the measurement technique and an increase in the reliability of measured data during static testing, in advance of future rate dependent testing for crashworthiness simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Structural control by the use of piezoelectric active members

Large Space Structures (LSS) exhibit characteristics which make the LSS control problem different form other control problems. LSS will most likely exhibit low frequency, densely spaced and lightly damped modes. In theory, the number of these modes is infinite. Because these structures are flexible, Vibration Suppression (VS) is an important aspect of LSS operation. In terms of VS, the control actuators should be as low mass as possible, have infinite bandwidth, and be electrically powered. It is proposed that actuators be built into the structure as dual purpose structural elements. A piezoelectric active member is proposed for the control of LSS. Such a device would consist of a piezoelectric actuator and sensor for measuring strain, and screwjack actuator in series for use in quasi-static shape control. An experiment simulates an active member using piezoelectric ceramic thin sheet material on a thin, uniform cantilever beam. The feasibility of using the piezoelectric materials for VS on LSS was demonstrated. Positive positive feedback as a VS control strategy was implemented. Multi-mode VS was achieved with dramatic reduction in dynamic response.

Fanson, J. L.↗
NASA NTRS2010

Predicting the Dynamic Crushing Response of a Composite Honeycomb Energy Absorber Using Solid-Element-Based Models in LS-DYNA

This paper describes an analytical study that was performed as part of the development of an externally deployable energy absorber (DEA) concept. The concept consists of a composite honeycomb structure that can be stowed until needed to provide energy attenuation during a crash event, much like an external airbag system. One goal of the DEA development project was to generate a robust and reliable Finite Element Model (FEM) of the DEA that could be used to accurately predict its crush response under dynamic loading. The results of dynamic crush tests of 50-, 104-, and 68-cell DEA components are presented, and compared with simulation results from a solid-element FEM. Simulations of the FEM were performed in LS-DYNA(Registered TradeMark) to compare the capabilities of three different material models: MAT 63 (crushable foam), MAT 26 (honeycomb), and MAT 126 (modified honeycomb). These material models are evaluated to determine if they can be used to accurately predict both the uniform crushing and final compaction phases of the DEA for normal and off-axis loading conditions

Jackson, Karen E.↗