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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Heterogeneous doping via nanoscale coating impacts the mechanics of Li intrusion in brittle solid electrolytes

Lithium dendrite intrusion in solid-state batteries limits fast charging and causes short-circuiting, yet the underlying regulating mechanisms are not well-understood. Here, in this work, we discover that heterogeneous Ag + doping dramatically affects lithium intrusion into Li 6.6 La 3 Zr 1.6 Ta 0.4 O 12 (LLZO), a brittle solid electrolyte. Nanoscale Ag + doping is achieved by thermally annealing a 3-nm-thick metallic coating on LLZO, inducing Ag–Li ion exchange and Ag diffusion into grains and grain boundaries. Density functional theory calculations and experimental characterization show negligible impact on the electronic properties and surface wettability from Ag + incorporation. Mechanically, nanoindentation experiments show a fivefold increase in the mechanical force required to fracture the surface Ag + -doped LLZO, indicating substantial doping-induced surface toughening. Operando microprobe scanning electron microscopy experiments show that the Ag + -doped LLZO surface exhibits improved lithium plating at >250 mA cm −2 and an electroplating diameter that is expanded by over fourfold, even under an extreme indentation stress of 3 GPa. This demonstrates enhanced defect tolerance in LLZO, rather than electronic or adhesion effects. Our study reveals a chemo-mechanical mechanism via surface heterogeneous doping, complementing present bulk design rules to minimize mechanical failures in solid-state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A three-dimensional thalamocortical dataset for characterizing brain heterogeneity

Neural microarchitecture is heterogeneous, varying both across and within brain regions. The consistent identification of regions of interest is one of the most critical aspects in examining neurocircuitry, as these structures serve as the vital landmarks with which to map brain pathways. Access to continuous, three-dimensional volumes that span multiple brain areas not only provides richer context for identifying such landmarks, but also enables a deeper probing of the microstructures within. Here, we describe a three-dimensional X-ray microtomography imaging dataset of a well-known and validated thalamocortical sample, encompassing a range of cortical and subcortical structures from the mouse brain . In doing so, we provide the field with access to a micron-scale anatomical imaging dataset ideal for studying heterogeneity of neural structure.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Influence of soil heterogeneity on soybean plant development and crop yield evaluated using time-series of UAV and ground-based geophysical imagery

Understanding the interactions among agricultural processes, soil, and plants is necessary for optimizing crop yield and productivity. This study focuses on developing effective monitoring and analysis methodologies that estimate key soil and plant properties. These methodologies include data acquisition and processing approaches that use unmanned aerial vehicles (UAVs) and surface geophysical techniques. In particular, we applied these approaches to a soybean farm in Arkansas to characterize the soil–plant coupled spatial and temporal heterogeneity, as well as to identify key environmental factors that influence plant growth and yield. UAV-based multitemporal acquisition of high-resolution RGB (red–green–blue) imagery and direct measurements were used to monitor plant height and photosynthetic activity. We present an algorithm that efficiently exploits the high-resolution UAV images to estimate plant spatial abundance and plant vigor throughout the growing season. Such plant characterization is extremely important for the identification of anomalous areas, providing easily interpretable information that can be used to guide near-real-time farming decisions. Additionally, high-resolution multitemporal surface geophysical measurements of apparent soil electrical conductivity were used to estimate the spatial heterogeneity of soil texture. By integrating the multiscale multitype soil and plant datasets, we identified the spatiotemporal co-variance between soil properties and plant development and yield. Our novel approach for early season monitoring of plant spatial abundance identified areas of low productivity controlled by soil clay content, while temporal analysis of geophysical data showed the impact of soil moisture and irrigation practice (controlled by topography) on plant dynamics. Our study demonstrates the effective coupling of UAV data products with geophysical data to extract critical information for farm management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Multiscale hierarchical and heterogeneous mechanical response of additively manufactured novel Al alloy investigated by high-resolution nanoindentation mapping

Smart alloying and microstructural engineering mitigate challenges associated with laser-powder bed fusion additive manufacturing (L-PBFAM). A novel Al–Ni–Ti–Zr alloy utilized grain refinement by heterogeneous nucleation and eutectic solidification to achieve superior performance-printability synergy. Conventional mechanical testing cannot delineate complex micromechanics of such alloys. This study combined multiscale nanomechanical and microstructural mapping to illustrate mechanical signatures associated with hierarchical heat distribution and rapid solidification of L-PBFAM. The disproportionate hardening effect imparted by Al 3 (Ti,Zr) precipitates in the pool boundaries and the semi-solid zone was successfully demonstrated. Nanomechanical response associated with heterogeneity in particle volume fraction and coherency across melt pool was interpreted from nanoindentation force–displacement curves. The hardness map effectively delineated the weakest and strongest sections in the pool with microscopic accuracy. The presented approach serves as a high throughput methodology to establish the chemistry-processing-microstructure-properties correlation of newly designed alloys for L-PBFAM.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Building molecular model series from heterogeneous CryoEM structures using Gaussian mixture models and deep neural networks

Cryogenic electron microscopy (CryoEM) produces structures of macromolecules at near-atomic resolution. However, building molecular models with good stereochemical geometry from those structures can be challenging and time-consuming, especially when many structures are obtained from datasets with conformational heterogeneity. Here we present a model refinement protocol that automatically generates series of molecular models from CryoEM datasets, which describe the dynamics of the macromolecular system and have near-perfect geometry scores. This method makes it easier to interpret the movement of the protein complex from heterogeneity analysis and to compare the structural dynamics observed from CryoEM data with results from other experimental and simulation techniques.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Part-scale evolution of fine-scale microstructural heterogeneity in solid-state additive manufacturing

Current solid-state additive manufacturing methods, refined through costly and time-consuming trial and error, have spurred interest in computational models that replicate material behavior under typical thermomechanical conditions (e.g., strain-rate ~ 102 s−1). These models, however, struggle to capture time-dependent microstructural evolution. In this work, Additive Friction-Stir Deposition (AFSD) is used as a representative case study for part-scale quantification of microstructure evolution at a fine spatial resolution (200 μm) by examining a liquid-nitrogen-cooled stop-action build via energy-dispersive X-ray diffraction coupled with a multi-channel detector. These results inform modeling efforts by linking process asymmetry to stored plastic strain, residual elastic strain, and texture development, and unlike current state-of-the-art characterization methods (e.g., EBSD or neutron diffraction), this approach provides both the spatial resolution and collection efficiency necessary to quantify fine-scale microstructural heterogeneity over large component volumes. As such, this technique provides essential validation data for computational models, e.g., crystal plasticity, enabling future prediction of heterogeneous behavior in AFSD and other additive manufacturing processes.

Franz, Cole [ORNL] (ORCID:0000000213465881)↗
DOE OSTI2023

Selective heterogeneous capture and release of actinides using carborane-functionalized electrodes

Here we report the heterogenization of molecular, electrochemically switchable ortho-substituted carboranes ( PO Cb, PO Cb-Pyr) for selective metal capture. Films of PO Cb and PO Cb-Pyr on glassy carbon and carbon fiber (CF) electrodes demonstrated heterogeneous electrochemical behaviour that was enhanced by the inclusion of single-walled carbon nanotubes (CNTs). Galvanostatically charged CF|CNT| PO Cb and CF|CNT| PO Cb-Pyr electrodes selectively captured and released actinides (Th 4+ , UO 2 2+ ) from mixed solutions containing alkali (Cs + ), lanthanide (Nd 3+ , Sm 3+ ) and actinide (Th 4+ , UO 2 2+ ) metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Heterogeneous data-processing optimization with CLARA’s adaptive workflow orchestrator

The hardware landscape used in HEP and NP is changing from homogeneous multi-core systems towards heterogeneous systems with many different computing units, each with their own characteristics. To achieve maximum performance with data processing, the main challenge is to place the right computing on the right hardware. In this paper, we discuss CLAS12 charge particle tracking workflow orchestration that allows us to utilize both CPU and GPU to improve the performance. The tracking application algorithm was decomposed into micro-services that are deployed on CPU and GPU processing units, where the best features of both are intelligently combined to achieve maximum performance. In this heterogeneous environment, CLARA aims to match the requirements of each micro-service to the strength of a CPU or a GPU architecture. A predefined execution of a micro-service on a CPU or a GPU may not be the most optimal solution due to the streaming data-quantum size and the data-quantum transfer latency between CPU and GPU. So, the CLARA workflow orchestrator is designed to dynamically assign micro-service execution to a CPU or a GPU, based on the online benchmark results analyzed for a period of real-time data-processing.

Gyurjyan, Vardan↗
DOE OSTI2024

Evaluating Performance Portability with the CMS Heterogeneous Pixel Reconstruction code

In the past years the landscape of tools for expressing parallel algorithms in a portable way across various compute accelerators has continued to evolve significantly. There are many technologies on the market that provide portability between CPU, GPUs from several vendors, and in some cases even FPGAs. These technologies include C++ libraries such as Alpaka and Kokkos, compiler directives such as OpenMP, the SYCL open specification that can be implemented as a library or in a compiler, and standard C++ where the compiler is solely responsible for the offloading. Given this developing landscape, users have to choose the technology that best fits their applications and constraints. For example, in the CMS experiment the experience so far in heterogeneous reconstruction algorithms suggests that the full application contains a large number of relatively short computational kernels and memory transfer operations. In this work we use a stand-alone version of the CMS heterogeneous pixel reconstruction code as a realistic use case of HEP reconstruction software that is capable of leveraging GPUs effectively. We summarize the experience of porting this code base from CUDA to Alpaka, Kokkos, SYCL, std::par, and OpenMP offloading. We compare the event processing throughput achieved by each version on NVIDIA and AMD GPUs as well as on a CPU, and compare those to what a native version of the code achieves on each platform.

Andriotis, Nikolaos↗
DOE OSTI2023

Subsurface spectroscopy of heterogeneous materials using optical wavefront shaping

Plastic-bonded explosives and propellants consist of energetic molecular crystals embedded in a polymer matrix that also includes additives, such as taggants, plasticizers, grit, antioxidants, etc. Furthermore, this heterogeneous composition renders these materials optically opaque, limiting optical characterization techniques (e.g., Raman spectroscopy) to probing chemical reactions at the sur-face. However, many reactions of interest are believed to occur inside the material where current optical techniques can not probe. To address this challenge, we have developed a new optical technique that utilizes feedback assisted wavefront shaping (using spatial light modulators) to focus probe light inside a heterogeneous material, such that we can perform subsurface spectroscopy. Recently, we demonstrated this technique by monitoring subsurface photodegradation and thermal degradation of Eu-doped molecular crystals using both fluorescence and Raman spectroscopy. Based off these successes we are now looking into improvements to this technique to allow for greater time resolution, including replacing our spatial light modulators with fast digital mirror devices, using ns optical phase conjugation, and self-healing optical beams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Effect of void positioning on the detonation sensitivity of a heterogeneous energetic material

We show although it is well-established that voids profoundly influence the initiation and reaction behaviors of heterogeneous energetic materials such as polymer-bonded explosives (PBX) and propellants, there has been little study of how void location in different constituents in the microstructures of such materials affect the macroscale behavior. Here, we use three-dimensional (3D) mesoscale simulations to study how void placement within the reactive grains versus the polymer binder influences the shock-to-detonation transition (SDT) in a polymer-bonded explosive. The material studied here has a microstructure comprised of 75% PETN (pentaerythritol tetranitrate) grains and 25% HTPB (hydroxyl-terminated polybutadiene) polymer binder by volume. Porosities up to 10% in the form of spherical voids distributed in both the grains and polymer are considered. An Arrhenius reactive burn relation is used to model the chemical kinetics of the PETN grains under shock loading, thereby resolving the heterogeneous detonation behavior of the PBX. The influence of void location on the shock initiation sensitivity of the material is quantitatively ranked by comparing the predicted run distance to detonation (RDD) for each sample. The analysis includes inherent quantification of uncertainties arising from the stochastic variations in the microstructure morphologies and void distributions by using statistically equivalent microstructure sample sets (SEMSS), leading to probabilistic formulations for the RDD as a function of shock pressure. The calculations reveal that the location of voids in the composite microstructure significantly affects the RDD. Specifically, voids exclusively within the grains cause the PBX to be more sensitive (having shorter RDD) than voids in the polymer binder. Unique probabilistic relationships are derived to map the probability of observing RDD for each void location material case, allowing for prediction of initiation behavior anywhere in the shock pressure – RDD space. These findings agree with trends reported in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Experimental quantification of the impact of heterogeneous mix on thermonuclear burn

In inertial confinement fusion, deuterium–tritium (DT) fuel is brought to densities and temperatures where fusion ignition occurs. However, mixing of the ablator material into the fuel may prevent ignition by diluting and cooling the fuel. MARBLE experiments at the National Ignition Facility provide new insight into how mixing affects thermonuclear burn. These experiments use laser-driven capsules containing deuterated plastic foam and tritium gas. Embedded within the foam are voids of known sizes and locations, which control the degree of heterogeneity of the fuel. Initially, the reactants are separated, with tritium concentrated in the voids and deuterium in the foam. During the implosion, mixing occurs between the foam and gas materials, leading to DT fusion reactions in the mixed region. Here, it is shown that by measuring the ratios of DT and deuterium–deuterium neutron yields for different macropore sizes and gas compositions, the effects of mix heterogeneity on thermonuclear burn may be quantified, supporting an improved understanding of these effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A characterization of plasma properties of a heterogeneous magnetized low pressure discharge column

An approach is presented for characterizing heterogeneous magnetized plasma discharge tubes through the scattering of electromagnetic plane waves. Here, we formulate the analytical problem of electromagnetic scattering from a gyrotropic plasma column. The scattering accounts for the heterogeneous composition of the cylindrical discharge plasma and facilitates determining its propensity for gyrotropic scattering, particularly when electron collisional damping may be prevalent. The analytical results are validated using computational simulations. Scattered fields from the magnetized plasma are measured experimentally, and, by comparing the analytical and experimental results, the unknown parameters of the discharge, i.e., characteristic plasma and electron collisional damping frequencies, are determined. The technique is relatively straight-forward to use and removes the need for commercial computational electromagnetic simulations when experimental data on scattering characteristics of such cylindrical discharge plasmas are available.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

A highly active heterogenized molecular CO 2 reduction catalyst on a conductive carbon support is investigated to identify if its improved catalytic activity can be attributed to strong electronic interactions between catalyst and support. The molecular structure and electronic character of a [Re +1 (tBu-bpy)(CO) 3 Cl] (tBu-bpy = 4,4'-tert-butyl-2,2'-bipyridine) catalyst deposited on multiwalled carbon nanotubes are characterized using Re L 3 -edge x-ray absorption spectroscopy under electrochemical conditions and compared to the homogeneous catalyst. The Re oxidation state is characterized from the near-edge absorption region, while structural changes of the catalyst are assessed from the extended x-ray absorption fine structure under reducing conditions. Chloride ligand dissociation and a Re-centered reduction are both observed under applied reducing potential. The results confirm weak coupling of [Re(tBu-bpy)(CO) 3 Cl] with the support, since the supported catalyst exhibits the same oxidation changes as the homogeneous case. However, these results do not preclude strong interactions between a reduced catalyst intermediate and the support, preliminarily investigated here using quantum mechanical calculations. Thus, our results suggest that complicated linkage schemes and strong electronic interactions with the initial catalyst species are not required to improve the activity of heterogenized molecular catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Radiative absorption enhancements by black carbon controlled by particle-to-particle heterogeneity in composition

Black carbon (BC) absorbs solar radiation, leading to a strong but uncertain warming effect on climate. A key challenge in modeling and quantifying BC’s radiative effect on climate is predicting enhancements in light absorption that result from internal mixing between BC and other aerosol components. Modeling and laboratory studies show that BC, when mixed with other aerosol components, absorbs more strongly than pure, uncoated BC; however, some ambient observations suggest more variable and weaker absorption enhancement. We show that the lower-than-expected enhancements in ambient measurements result from a combination of two factors. First, the often used spherical, concentric core-shell approximation generally overestimates the absorption by BC. Second, and more importantly, inadequate consideration of heterogeneity in particle-to-particle composition engenders substantial overestimation in absorption by the total particle population, with greater heterogeneity associated with larger model–measurement differences. We show that accounting for these two effects—variability in per-particle composition and deviations from the core-shell approximation—reconciles absorption enhancement predictions with laboratory and field observations and resolves the apparent discrepancy. Furthermore, our consistent model framework provides a path forward for improving predictions of BC’s radiative effect on climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Unraveling sources of emission heterogeneity in Silicon Vacancy color centers with cryo-cathodoluminescence microscopy

Diamond color centers have proven to be versatile quantum emitters and exquisite sensors of stress, temperature, electric and magnetic fields, and biochemical processes. Among color centers, the silicon-vacancy (SiV - ) defect exhibits high brightness, minimal phonon coupling, narrow optical linewidths, and high degrees of photon indistinguishability. Yet the creation of reliable and scalable SiV - -based color centers has been hampered by heterogeneous emission, theorized to originate from surface imperfections, crystal lattice strain, defect symmetry, or other lattice impurities. Here, we advance high-resolution cryo-electron microscopy combined with cathodolumines cence spectroscopy and 4D scanning transmission electron microscopy (STEM) to elucidate the structural sources of heterogeneity in SiV - emission from nanodiamond with sub-nanometer-scale resolution. Our diamond nanoparticles are grown directly on TEM membranes from molecular-level seedings, representing the natural formation conditions of color centers in diamond. We show that individual subcrystallites within a single nanodiamond exhibit distinct zero-phonon line (ZPL) energies and differences in brightness that can vary by 0.1 meV in energy and over 70% in brightness. These changes are correlated with the atomic-scale lattice structure. We find that ZPL blue shifts result from tensile strain, while ZPL red shifts are due to compressive strain. We also find that distinct crystallites host distinct densities of SiV - emitters and that grain boundaries impact SiV - emission significantly. Finally, we interrogate nanodiamonds as small as 40 nm in diameter and show that these diamonds exhibit no spatial change to their ZPL energy. Our work provides a foundation for atomic-scale structure-emission correlation, e.g., of single atomic defects in a range of quantum and two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Physics-informed neural networks for heterogeneous poroelastic media

This study presents a novel physics-informed neural network (PINN) framework for modeling poroelasticity in heterogeneous media with material interfaces. The approach introduces a composite neural network (CoNN) where separate neural networks predict displacement and pressure variables for each material. While sharing identical activation functions, these networks are independently trained for all other parameters. To address challenges posed by heterogeneous material interfaces, the CoNN is integrated with the Interface-PINNs (I-PINNs) framework (Sarma et al., Comput. Methods Appl. Mech. Eng. 429: 117135, 2024), allowing different activation functions across material interfaces. Further, this ensures accurate approximation of discontinuous solution fields and gradients. Performance and accuracy of this combined architecture were evaluated against the conventional PINNs approach, a single neural network (SNN) architecture, and the eXtended PINNs (XPINNs) framework through two one-dimensional benchmark examples with discontinuous material properties. The results show that the proposed CoNN with I-PINNs architecture achieves an RMSE that is two orders of magnitude better than the conventional PINNs approach and is at least 40 times faster than the SNN framework. Compared to XPINNs, the proposed method achieves an RMSE at least one order of magnitude better and is 40% faster.

42 ENGINEERING↗
DOE OSTI2021

Discovering exact, gauge-invariant, local energy-momentum conservation laws for the electromagnetic gyrokinetic system by high-order field theory on heterogeneous manifolds

Gyrokinetic theory is arguably the most important tool for numerical studies of transport physics in magnetized plasmas. However, exact local energy-momentum conservation laws for the electromagnetic gyrokinetic system have not been found despite the continuous effort. Without such local conservation laws, energy and momentum can be instantaneously transported across spacetime, which is unphysical and casts doubt on the validity of numerical simulations based on the gyrokinetic theory. The standard Noether procedure for deriving conservation laws from corresponding symmetries does not apply to gyrokinetic systems because the gyrocenters and electromagnetic fields reside on different manifolds. To overcome this difficulty, we develop a high-order field theory on heterogeneous manifolds for classical particle-field systems and apply it to derive exact, local conservation laws, in particular the energy-momentum conservation laws, for the electromagnetic gyrokinetic system. A weak Euler-Lagrange equation is established to replace the standard Euler-Lagrange equation for the particles. It is discovered that an induced weak Euler-Lagrange current enters the local conservation laws. And it is the new physics captured by the high-order field theory on heterogeneous manifolds. A recently developed gauge-symmetrization method for high-order electromagnetic field theories using the electromagnetic displacement-potential tensor is applied to render the derived energy-momentum conservation laws electromagnetic gauge-invariant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗