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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

New perspectives on materials and device dynamics using time-resolved full-field diffraction X-ray imaging

Understanding how materials evolve during synthesis, processing, or device operation requires experimental access to structural dynamics across wide ranges of length and time scales, often in bulk samples or even within packaged devices. Time-resolved full-field diffraction X-ray microscopy has recently emerged as a powerful way to meet this need by combining the penetration and structural sensitivity of X-ray diffraction with objective-lens-based magnification, sensitive high-resolution X-ray imaging detectors, and pump-probe and real-time imaging strategies. Advances in full-field X-ray diffraction microscopy, often termed dark-field X-ray microscopy (DFXM), enable simultaneous imaging of extended fields of view while retaining crystallographic selectivity. Time-resolved DFXM promises to enable advances in materials processing and dynamics, electrochemical and photochemical processes, and the design of electronic devices. This Perspective summarizes the key instrumental concepts that define the performance of these methods, including the choice of imaging optics, detector considerations, and the impact of source time structure at synchrotron light sources and X-ray free-electron lasers (XFELs). We discuss the simultaneous use of complementary imaging modes that are increasingly used in practice. The early demonstrations of the potential of time-resolved DFXM include real-time defect and grain-boundary dynamics during metal annealing, stroboscopic imaging of functional devices with high strain sensitivity, and ultrafast pump-probe implementations at XFELs that directly visualize acoustic-wave propagation and energy dissipation in bulk crystals.

Dark-field X-ray microscopy↗
DOE OSTI2025

Imaging of dynamic processes in materials with a laser-wakefield accelerator

Betatron x rays generated from laser-wakefield accelerators are a promising source for imaging dynamic processes in materials. Here, we present proof-of-concept imaging of microstructural evolution in a hypermonotectic Al-Bi alloy, which consists of liquid Bi particles in a solid Al matrix. The images capture the elongation and fragmentation of Bi particles upon isothermal annealing. Because of the femtosecond time scale of the betatron source, the images are not subject to motion blur, whereas the accessibility of the source allows for studies of long-term processes such as annealing. The high-resolution data reveal that the evolution of Bi particles is mediated by an interplay of grain-boundary wetting and morphological instability, in stark contrast to an earlier proposal for (inverse) coarsening.

Alloys↗
NASA NTRS2016

Tribological Studies of Dynamic Thermal Seal Materials

Thermal seals are required on high-speed vehicles in many dynamic applications such as variable inlets in propulsion systems and control surfaces. These seals, often referred to as dynamic thermal seals, must not only mitigate inboard heat transfer, but must also exhibit sufficient durability when scrubbed against mating surfaces. For high-temperature high-speed vehicle applications, the mating surfaces are often made from thermal protection system (TPS) materials, which are typically rougher and more abrasive than TPS materials used at lower temperatures. The high-temperature TPS materials used can include non-ablative (e.g., lightweight porous oxides, ceramic matrix composites) andor ablative systems (e.g., phenolic systems). Due to the increased need for durable high-temperature dynamic seals, researchers working with the NASA Glenn Research Center embarked on an effort to (a) characterize the tribological performance of state-of-the-art thermal seal materials against a variety of TPS materials and (b) develop approaches for improved wear resistance. Tests were conducted using a recently upgraded high-temperature tribometer to assess wear resistance for a variety of tribopairs under multiple conditions. This data will begin to frame the challenges of using these materials and eventually permit an improved ability to design and implement these critical TPS components.

thermal protection↗
DOE OSTI2013

LDRD final report : mesoscale modeling of dynamic loading of heterogeneous materials

Material response to dynamic loading is often dominated by microstructure (grain structure, porosity, inclusions, defects). An example critically important to Sandia's mission is dynamic strength of polycrystalline metals where heterogeneities lead to localization of deformation and loss of shear strength. Microstructural effects are of broad importance to the scientific community and several institutions within DoD and DOE; however, current models rely on inaccurate assumptions about mechanisms at the sub-continuum or mesoscale. Consequently, there is a critical need for accurate and robust methods for modeling heterogeneous material response at this lower length scale. This report summarizes work performed as part of an LDRD effort (FY11 to FY13; project number 151364) to meet these needs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Investigating Grain Dynamics in Irradiated Materials with High-Energy X-rays (Final Report)

This report summarizes the research activities conducted at the Argonne National Laboratory (ANL) under the FY 2016 Consolidated Innovative Nuclear Research (CINR) Funding Opportunity Announcement (FOA) award CFA-16-10644: Investigating Grain Dynamics in Irradiated Materials with High-Energy X-rays. This project is a collaboration between the ANL and the Los Alamos National Laboratory (LANL). The research activities conducted at the LANL is summarized in the companion report, LA-UR-19-29312 titled “EVPSC Modeling of 316 Stainless Steel with and without Observed Phase Transformation.”

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental and Theoretical Studies of Ultrafast Vibrational Energy Transfer Dynamics in Energetic Materials

Energy transfer through anharmonically-coupled vibrations influences the earliest chemical steps in shockwave-induced detonation in energetic materials. A mechanistic description of vibrational energy transfer is therefore necessary to develop predictive models of energetic material behavior. We performed transient broadband infrared spectroscopy on hundreds of femtoseconds to hundreds of picosecond timescales as well as density functional theory and molecular dynamics simulations to investigate the evolution of vibrational energy distribution in thin film samples of pentaerythritol tetranitrate (PETN) , 1,3,5 - trinitroperhydro - 1,3,5 - triazine (RDX) , and 2,4,6 - triamino 1,3,5 - trinitrobenzene (TATB). Experimental results show dynamics on multiple timescales, providing strong evidence for coupled vibrations in these systems, as well as material-dependent evolution on tens to hundreds of picosecond timescales. Theoretical results also reveal pathways and distinct timescales for energy transfer through coupled vibrations in the three investigated materials, providing further insight into the mechanistic underpinnings of energy transfer dynamics in energetic material sensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Photoinduced nonequilibrium dynamics in charge ordered materials

We report on the nonequilibrium dynamics of photoinduced phase transitions in charge ordered (CO) systems with a strong electron-lattice interaction and analyze the interplay between electrons, periodic lattice distortions, and a phonon thermal reservoir. Simulations based on a tight-binding Hamiltonian and Boltzmann equations reveal partially decoupled oscillations of the electronic order parameter and the periodic lattice distortion during CO melting, which becomes more energy efficient with lower photon energy. The cooling rate of the electron system correlates with the CO gap dynamics, responsible for an order of magnitude decrease in the cooling rate upon the gap reopening. Additionally, we find that the time-dependent frequency of coherent oscillation reflects the dynamics of the energy landscape, such as transition between single-well and double-well, which sensitively depends on the photon energy and the pump fluence. The findings demonstrate the intricate nonequilibrium dynamics in CO materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Origin of Intrinsically Low Thermal Conductivity in Talnakhite Cu 17.6 Fe 17.6 S 32 Thermoelectric Material: Correlations between Lattice Dynamics and Thermal Transport

Understanding the nature of phonon transport in solids and the underlying mechanism linking lattice dynamics and thermal conductivity is important in many fields, including the development of efficient thermoelectric materials where a low lattice thermal conductivity is required. Herein, we choose the pair of synthetic chalcopyrite CuFeS 2 and talnakhite Cu 17.6 Fe 17.6 S 32 compounds, which possess the same elements and very similar crystal structures but very different phonon transport, as contrasting examples to study the influence of lattice dynamics and chemical bonding on the thermal transport properties. Chemically, talnakhite derives from chalcopyrite by inserting extra Cu and Fe atoms in the chalcopyrite lattice. The CuFeS 2 compound has a lattice thermal conductivity of 2.37 W m -1 K -1 at 625 K, while Cu 17.6 Fe 17.6 S 32 features Cu/Fe disorder and possesses an extremely low lattice thermal conductivity of merely 0.6 W m -1 K -1 at 625 K, approaching the amorphous limit κmin. Low-temperature heat capacity measurements and phonon calculations point to a large anharmonicity and low Debye temperature in Cu 17.6 Fe 17.6 S 32 , originating from weaker chemical bonds. Moreover, Mössbauer spectroscopy suggests that the state of Fe atoms in Cu 17.6 Fe 17.6 S 32 is partially disordered, which induces the enhanced alloy scattering. All of the above peculiar features, absent in CuFeS 2 , contribute to the extremely low lattice thermal conductivity of the Cu 17.6 Fe 17.6 S 32 compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Vapor shielding models and the energy absorbed by divertor targets during transient events

The erosion of divertor targets caused by high heat fluxes during transients is a serious threat to ITER operation, as it is going to be the main factor determining the divertor lifetime. Under the influence of extreme heat fluxes, the surface temperature of plasma facing components can reach some certain threshold, leading to an onset of intense material evaporation. The latter results in formation of cold dense vapor and secondary plasma cloud. This layer effectively absorbs the energy of the incident plasma flow, turning it into its own kinetic and internal energy and radiating it. This so called vapor shielding is a phenomenon that may help mitigating the erosion during transient events. In particular, the vapor shielding results in saturation of energy (per unit surface area) accumulated by the target during single pulse of heat load at some level E{sub max}. Matching this value is one of the possible tests to verify complicated numerical codes, developed to calculate the erosion rate during abnormal events in tokamaks. The paper presents three very different models of vapor shielding, demonstrating that E{sub max} depends strongly on the heat pulse duration, thermodynamic properties, and evaporation energy of the irradiated target material. While its dependence on the other shielding details such as radiation capabilities of material and dynamics of the vapor cloud is logarithmically weak. The reason for this is a strong (exponential) dependence of the target material evaporation rate, and therefore the “strength” of vapor shield on the target surface temperature. As a result, the influence of the vapor shielding phenomena details, such as radiation transport in the vapor cloud and evaporated material dynamics, on the E{sub max} is virtually completely masked by the strong dependence of the evaporation rate on the target surface temperature. However, the very same details define the amount of evaporated particles, needed to provide an effective shielding to the target, and, therefore, strongly influence resulting erosion rate. Thus, E{sub max} cannot be used for validation of shielding models and codes, aimed at the target material erosion calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

The Rise of Neural Networks for Materials and Chemical Dynamics

Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes and materials. ML-based force fields, trained on large data sets of high-quality electron structure calculations, are particularly attractive due their unique combination of computational efficiency and physical accuracy. This Perspective summarizes some recent advances in the development of neural network-based interatomic potentials. Designing high-quality training data sets is crucial to overall model accuracy. One strategy is active learning, in which new data are automatically collected for atomic configurations that produce large ML uncertainties. Another strategy is to use the highest levels of quantum theory possible. Transfer learning allows training to a data set of mixed fidelity. A model initially trained to a large data set of density functional theory calculations can be significantly improved by retraining to a relatively small data set of expensive coupled cluster theory calculations. These advances are exemplified by applications to molecules and materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

X-ray tomography of damage dynamics in advanced materials using a laser wakefield accelerator

Additively manufactured (AM) metals offer the potential for customizable, cost-effective components, but qualification and certification are crucial. Key to this process is understanding pore dynamics under stress, typically analyzed using micro-computed tomography. This study introduces laboratory-scale “betatron” x-rays from laser wakefield acceleration as a high-throughput alternative for x-ray tomography of advanced materials, such as AM AlSi10Mg alloys. Coupled with 3D finite element modeling, this method provides detailed insights into stress-porosity interactions. The approach delivers high-resolution scans, revealing that pore shape and local triaxiality significantly influence fracture dynamics, supporting advanced material characterization. This work also demonstrates the potential and versatility of laser-betatron x-ray μCT for generating large datasets to accelerate our understanding of the stochastic, process-specific nature of pore formation in AM alloys.

Senthilkumaran, Vigneshvar↗
DOE OSTI2020

Dynamic pulse propagation modelling for predictive femtosecond-laser-microbonding of transparent materials

A dynamic pulse propagation modeling for femtosecond laser bonding of Borofloat glass is presented. The temperature evolution and internal modifications are predicted by incorporating the nonlinear electron dynamics along with temperature dependent thermal properties. The modelling predicts the spatial and temporal distribution of absorption coefficient and plasma density that gives quantitative estimations of the heat affected zone and weld geometry. The impact of focusing condition on heat affected zone and weld geometry is investigated, which for the first time to our knowledge allows to numerically determine the desired relative position between the geometrical focus of a femtosecond-laser-pulse and the interface of the two substrates to be welded. The prediction of the modelling on the offset distance is applied to weld Borofloat glass plates having optical contact and can be applied to other dielectric solids.

Sahoo, Pankaj K. (ORCID:0000000209437319)↗
DOE OSTI2018

Materials Characterization by Dynamic Nuclear Polarization-Enhanced Solid-State NMR Spectroscopy

Here, high-resolution solid-state NMR spectroscopy is a powerful tool for the study of organic and inorganic materials because it can directly probe the symmetry and structure at nuclear sites, the connectivity/bonding of atoms and precisely measure interatomic distances. However, NMR spectroscopy is hampered by intrinsically poor sensitivity; consequently, the application of NMR spectroscopy to many solid materials is often infeasible. High-field dynamic nuclear polarization (DNP) has emerged as a technique to routinely enhance the sensitivity of solid-state NMR experiments by 1–3 orders of magnitude. This Perspective gives a general overview of how DNP-enhanced solid-state NMR spectroscopy can be applied to a variety of inorganic and organic materials. DNP-enhanced solid-state NMR experiments provide unique insights into the molecular structure, which makes it possible to form structure–activity relationships that ultimately assist in the rational design and improvement of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Domain-specific compilers for dynamic simulations of quantum materials on quantum computers

Abstract Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-error rates and short decoherence times, however, NISQ computers can only produce high-fidelity results for those quantum circuits smaller than some given circuit size. Dynamic simulations, therefore, pose a challenge as current algorithms produce circuits that grow in size with each subsequent time-step of the simulation. This underscores the crucial role of quantum circuit compilers to produce executable quantum circuits of minimal size, thereby maximizing the range of physical phenomena that can be studied within the NISQ fidelity budget. Here, we present two domain-specific (DS) quantum circuit compilers for the Rigetti and IBM quantum computers, specifically designed to compile circuits simulating dynamics under a special class of time-dependent Hamiltonians. The compilers outperform state-of-the-art general-purpose compilers in terms of circuit size reduction by around 25%–30% as well as wall-clock compilation time by around 40% (dependent on system size and simulation time-step). Drawing on heuristic techniques commonly used in artificial intelligence, both compilers scale well with simulation time-step and system size. Code for both compilers is open-source and packaged into a full-stack quantum simulation software with tutorials included for ease of use for future researchers wishing to perform dynamic simulations of quantum materials on quantum computers. As our DS compilers provide significant improvements in both compilation time and simulation fidelity, they provide a building block for accelerating progress toward physical quantum supremacy.

Physics↗
DOE OSTI2020

An interface-aware sub-scale dynamics multi-material cell model for solids with void closure and opening at all speeds

Here, we present a multi-material cell model (closure model) for demanding arbitrary Lagrangian-Eulerian (ALE) simulations of fluids and solids. It is based on the interface-aware sub-scale dynamics (IASSD) approach which utilizes the exact material interface geometry within the computational cell to calculate internal material interactions. Our formulation of the closure model also aims to improve the accuracy in low-speed impact events. Voids are used to represent ambient vacuum and internal free boundaries of the distinct materials. Void regions can close and open at contact surfaces, allowing a transition from contact physics to free motion in vacuum. The coupling of void closure and opening with a new formulation of the IASSD model for solids is tested on several one- and two-dimensional numerical examples, ranging from gas expansion in vacuum to planar and round object impacts at various speeds.

42 ENGINEERING↗
DOE OSTI2018

High-Performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability, Dallas, TX, November 2018.

Highly-optimized parallel molecular dynamics programs have allowed researchers to achieve ground-breaking results in biological and materials sciences. This type of performance has come at the expense of portability: a significant effort is required for performance optimization on each new architecture. Using a metric that emphasizes speedup, we assess key accelerating programming components of four different best-performing molecular dynamics programs - GROMACS, NAMD, LAMMPS and CP2K-- each having a particular scope of application, for contribution to performance and for portability. We use builds with and without these components, tested on HPC systems. We also analyze the code-bases to determine compliance with portability recommendations. We find that for all four programs, the contributions of the non-portable components to speed are essential to the programs' performances; without them we see a reduction in time-to-solution of a magnitude that is insufferable to domain scientists. This characterizes the performance efficiency that must be approached for good performance portability on a programmatic level, suggesting solutions to this difficult problem, which should come from developers, industry and funding institutions, and possibly new research in programming languages.

Computer Science↗
DOE OSTI2022

Material effects on dynamics in triple-nozzle gas-puff Z pinches

Here, the gas-puff Z pinch has a long history with myriad applications as an efficient neutron or x-ray source. Its simplicity as a load configuration makes it suitable for studying fundamental plasma physics phenomena such as instabilities and energy transport. For example, the implosion of cylindrical shells onto a fusion fuel are inherently susceptible to instability growth on their external surfaces; if such instabilities are unmitigated, then the consequences in terms of degraded performance can be substantial. Similarly, mitigating heat transport from a hot fuel to its colder surrounding container can make fusion conditions more easily achievable. Here we have conducted a systematic study of triple-nozzle (outer liner, inner liner, fuel) gas puffs using two-dimensional (2D) magnetohydrodynamic simulations to investigate the effect of load material on the relevant dynamics. Analogous to past studies on spherical blast waves and converging shock waves, a trend emerges linking increased radiative cooling, lower adiabatic index, and increased magneto-Rayleigh-Taylor instability growth. Notably, our results suggest that, for the present configuration, Ar radiates less than both Ne and Kr during the early stages of the implosion while mass is being swept up and perturbations begin to seed instability growth. Consequently, pinches with Ar on the outer surface exhibit more stable 2D behavior. Here we also present a parameter scan of thermonuclear neutron yield, Y, as a function of peak current, I pk and dopant concentration with Ne or Ar, depending on the inner liner material. Above 6 MA, our results suggest Y ∝ $I$$^{5}_{pk}$ and even substantial mixing (10% by volume) of Ne into the fuel does not drastically reduce yield, suggesting an Ar/Ne/fuel configuration may reliably achieve DD thermonuclear yields of 10 13 – 10 14 /cm in the 10–20 MA range.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗