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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analysis of differential scanning calorimetry data for aged plutonium

Differential scanning calorimetry data for samples of a 52 year old plutonium alloy with 3.3 at. % Ga that were heated beyond the melting point is analyzed using transition state theory to find activation energies for the δ to ε and ε to liquid phase transitions. A Bayesian statistical method involving a Gaussian process model is used to find mean values and confidence intervals for the activation energies. The activation energy for the δ to ε phase transition increases by 3.3 ± 3.8% per decade, relative to the case when all age related plutonium lattice point defects have been removed through annealing. The corresponding increase in activation energy for the ε to liquid transition is shown to be 7.1 ± 1.8% per decade. It is postulated that the change in activation energy with age for both phase transitions is caused, in part, by the accumulation of the same type of lattice point defects associated with the observed increase in elastic bulk modulus over time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Experimental and computational studies on high-entropy carbide MoNbTaVWC 5 under high pressures

High-entropy carbide, MoNbTaVWC 5 , was synthesized from oxide precursors of the constituent metals, mixed with graphite powder in a microwave-generated hydrogen plasma at 26.66 kPa and 2100 °C. Ambient x-ray diffraction analysis confirms the full conversion of oxide precursors into a single-phase, face-centered cubic structure with a lattice parameter a = 4.3309 Å. Nanoindentation measured a hardness of 24.5 ± 1.3 GPa and an elastic modulus of 386 ± 22 GPa. The synthesized sample, mixed with a copper pressure marker, was studied by the radial x-ray diffraction technique with beryllium gasketing in a diamond anvil cell up to 70 GPa. The experimentally measured pressure–volume curve and shear strength were compared with theoretical predictions using the special quasi-random structure technique and density functional theory. MoNbTaVWC 5 achieved a 12% volume compression at 70 GPa and exhibited a high shear strength of 6.6 GPa. The present study demonstrates that the high-entropy carbide MoNbTaVWC 5 exhibits exceptional incompressibility and high strength under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Response functions and giant monopole resonances for light to medium-mass nuclei from the ab initio symmetry-adapted no-core–shell model

Using the ab initio symmetry-adapted no-core–shell model, we compute sum rules and response functions for light to medium-mass nuclei, starting from interactions that are derived in the chiral effective field theory. Specifically, we investigate electromagnetic transitions of monopole, dipole and quadrupole nature for 4 He, and explore dominant features of giant monopole resonances in symmetric nuclei such as the closed-shell 4 He and 16 O light nuclei, the intermediate-mass open-shell 20 Ne and the medium-mass closed-shell 40 Ca. Furthermore, for the NNLO opt chiral potential, we determine parameter-free monopole sum rules, which can provide information on the incompressibility of symmetric nuclear matter. Here, we report 213(10) MeV as an estimate for the compression modulus for infinite nuclear matter, which overlaps with the lower range of values often used in current astrophysical applications.

ab initio nuclear structure↗
DOE OSTI2022

Strong magnetoelastic coupling in Mn 3 X ( X = Ge , Sn)

Here we measure the full elastic tensors of Mn 3 Ge and Mn 3 Sn as a function of temperature through their respective antiferromagnetic phase transitions. Large discontinuities in the bulk moduli at the Néel transitions indicate strong magnetoelastic coupling in both compounds. Strikingly, the discontinuities are nearly a factor of 10 larger in Mn 3 Ge than in Mn 3 Sn. We use the magnitudes of the discontinuities to calculate the pressure derivatives of the Néel temperature, which are 39 K/GPa 14.3 K/GPa for Mn 3 Ge and Mn 3 Sn, respectively. We measured the in-plane shear modulus c 66 , which couples strongly to the magnetic order, in magnetic fields up to 18 T and found quantitatively similar behavior in both compounds. Recent measurements have demonstrated strong piezomagnetism in Mn 3 Sn : Our results suggest that Mn 3 Ge may be an even better candidate for this effect.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers

Understanding and optimizing the key mechanisms used in the synthesis of pitch-based carbon fibers (CFs) are challenging, because unlike polyacrylonitrile-based CFs, the feedstock for pitch-based CFs is chemically hetero- geneous, resulting in complex fabrication leading to inconsistency in the final properties. In this work, we use molecular dynamics simulations to explore the processing and chemical phase space through a framework of CF models to identify their effects on elastic performance. The results are in excellent agreement with experiments. We find that density, followed by alignment, and functionality of the molecular constituents dictate the CF mechanical properties more strongly than their size and shape. Last, we propose a previously unexplored fabrication route for high-modulus CFs. Unlike graphitization, this results in increased sp 3 fraction, achieved via generating high-density CFs. In addition, the high sp 3 fraction leads to the fabrication of CFs with isometric compressive and tensile moduli, enabling their potential applications for compressive loading.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Data from: "Growth strategies and threshold responses to water deficit modulate effects of warming on tree seedlings from forest to alpine"

This data package contains data that were used to support conclusions drawn in “Growth strategies and threshold responses to water deficit modulate effects of warming on tree seedlings from forest to alpine”, by Lazarus, Castanha et al. 2017. Data were collected at field sites within the Alpine Treeline Warming Experiment (ATWE) on Niwot Ridge, Colorado, USA, and at the U.S. Geological Survey laboratory located in Boise, Idaho. This archive contains comma-separated-values (.csv) files, as well as the same files in Microsoft Excel (.xlsx) format, which can be opened by either Microsoft Excel, R, or any simple text editor program. There are two types of geospatial data files: .kml and ESRI shapefiles (.shp). The kml files contain placemarks, which can be opened by Google Earth, or Google Maps. The ESRI shapefiles can be opened by any geographic information system application that can read shapefiles, including ESRI's entire ArcGIS suite, and QGIS. We asked whether and how tree species differences in response to water deficit relates to their establishment along the gradient from forest to alpine. To do this, we compared growth and moisture stress responses in first-year seedlings of three species planted in common gardens subject to a factorial of heating and watering treatments below, at, and above tree line. This combination of an elevation gradient alongside warming and watering treatments enabled us to observe species differences in seedling responses to a broad set of climatic conditions.Entire seedlings were harvested at c. 3- and again at 9 weeks of age following germination/emergence in the experimental plots, and we then measured dry mass (DM) of above and belowground parts, root length, root mass fraction (RMF), relative growth rates (RGRs) from seed to 3 weeks and from 3 to 9 weeks, turgor-loss point (TLP), and photosynthetic WUE (as δ13C). Also included in this dataset (but not described in the manuscript) are measures of specific leaf area (SLA) and other variables generated by pressure-volume curves (saturated water content, osmotic potential at full turgor, elastic modulus).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

On the length scale and rate-dependent mechanical behavior of monolithic (oxy)sulfidic glassy solid-state electrolytes

In the controlled atmosphere of a dedicated glove box, nanoindentation performed with a diamond Berkovich indenter tip has been used to examine the mechanical behavior of three (oxy)sulfide solid-state electrolytes (SSEs), 70Li 2 S·(30–x)P 2 S 5 ·xP 2 O 5 (x = 0, 2, and 5). At a drive frequency of 120 Hz, the elastic modulus is found to be predominantly depth independent over the range of 100 nm to 1 μm and generally insensitive to the varying mol fraction of oxygen (0, 2, and 5%) as well as the imposed strain rates of 0.025, 0.05, and 0.1 1/s. All three SSEs exhibit significant room-temperature creep. Strain burst activity observed during loading (potentially representative of pore collapse or cracking) is attenuated with the addition of oxygen. The hardness is found to be insensitive to the imposed strain rates but varying with depth and oxygen content. Furthermore, the highest oxygen concentration yields the lowest hardness and strongest depth dependence.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sound Velocities in Vanadium Reveal Complex Elastic Behavior at High Pressures

Compressional (VP) and shear (VS) wave velocities of polycrystalline vanadium were measured simultaneously up to 11.5 GPa at room temperature using ultrasonic interferometry in a multi-anvil press. Complex softening behavior in VS and resulting shear moduli are discovered, possibly revealing a precursor to the reported phase transition within 30–60 GPa. The current data enables a comprehensive assessment of the elastic and mechanical properties of vanadium at high pressures, including bulk and shear moduli, Young’s modulus, Poisson’s ratio, and Pugh’s ratio. Through fitting to the 3rd-order finite strain equations, the elastic moduli and their pressure derivatives were determined to be K S0 = 151 (2) GPa, G 0 = 46.9 (8) GPa, K$^{’}_{S0}$ = 3.47 (5), and G$^{’}_{0}$ = 0.62 (1). These experimental results allow us to compare with and benchmark the existing Steinberg–Guinan models for extrapolations to extreme pressure and temperature conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Utilization of Synthetic Near-Infrared Spectra via Generative Adversarial Network to Improve Wood Stiffness Prediction

Near-infrared (NIR) spectroscopy is widely used as a nondestructive evaluation (NDE) tool for predicting wood properties. When deploying NIR models, one faces challenges in ensuring representative training data, which large datasets can mitigate but often at a significant cost. Machine learning and deep learning NIR models are at an even greater disadvantage because they typically require higher sample sizes for training. In this study, NIR spectra were collected to predict the modulus of elasticity (MOE) of southern pine lumber (training set = 573 samples, testing set = 145 samples). To account for the limited size of the training data, this study employed a generative adversarial network (GAN) to generate synthetic NIR spectra. The training dataset was fed into a GAN to generate 313, 573, and 1000 synthetic spectra. The original and enhanced datasets were used to train artificial neural networks (ANNs), convolutional neural networks (CNNs), and light gradient boosting machines (LGBMs) for MOE prediction. Overall, results showed that data augmentation using GAN improved the coefficient of determination (R 2 ) by up to 7.02% and reduced the error of predictions by up to 4.29%. ANNs and CNNs benefited more from synthetic spectra than LGBMs, which only yielded slight improvement. All models showed optimal performance when 313 synthetic spectra were added to the original training data; further additions did not improve model performance because the quality of the datapoints generated by GAN beyond a certain threshold is poor, and one of the main reasons for this can be the size of the initial training data fed into the GAN. LGBMs showed superior performances than ANNs and CNNs on both the original and enhanced training datasets, which highlights the significance of selecting an appropriate machine learning or deep learning model for NIR spectral-data analysis. The results highlighted the positive impact of GAN on the predictive performance of models utilizing NIR spectroscopy as an NDE technique and monitoring tool for wood mechanical-property evaluation. Further studies should investigate the impact of the initial size of training data, the optimal number of generated synthetic spectra, and machine learning or deep learning models that could benefit more from data augmentation using GANs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Biogenic Straw Aerogel Thermal Insulation Materials

Biogenic wheat straw is a carbon-storing building insulation material. However, the enzymatic hydrolysis ratio of its cellulose is relatively low due to the presence of hemicellulose and lignin hindering its thermal insulation performance. In this work, we report aerogel and straw composites with thermal conductivity of 35 mW m –1 K –1 , while high cellulose fiber conversion in straw is obtained by using a hybrid mechanical and chemical process. Furthermore, we show that the in-situ cellulose-reinforced silica aerogel nanocomposites exhibit an optimal thermal conductivity of 32 mW m –1 K –1 by using 50 wt% of aerogel. Moreover, the hydrophobic aerogel-cellulose composites show a low density, high porosity (90 %), high compression modulus (1.9 MPa), superhydrophobicity, and superior reusability. This work provides a cost-effective and facile method to manufacture biogenic composites from agriculture waste materials, promising for carbon-sequestration building insulation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effect of Zn Addition on Phase Evolution in AlCrFeCoNiZn High–Entropy Alloy

The addition of Zn to AlCrFeCoNi high-entropy alloy (HEA) poses intriguing questions as to how it would affect phase evolution. Herein, the phase evolution in AlCrFeCoNiZn is studied using a combination of experimental techniques (X-ray diffraction, scanning electron microscopy, energy-dispersive spectroscopy, and differential scanning calorimetry) and computational (density-functional theory [DFT], calculation of phase diagrams, and machine-learning) methods. Mechanically alloyed and spark-plasma-sintered AlCrFeCoNiZn assumes a metastable single-phase, body-centered-cubic (BCC) structure that undergoes diffusion-controlled phase separation upon subsequent heat treatment to form separate (Al, Cr)-rich, (Fe, Co)-rich, and (Zn, Ni)-rich phases. The formation of (Al, Cr)-rich phase, not reported previously in AlCrFeCoNi-based HEAs, is attributed to strong clustering tendency of Cr–Zn and Cr–Ni pairs, combined with the strong ordering of Zn–Ni pair, driving out Cr that in turn combines with Al to form a (Al, Cr)-rich phase. In the DFT results, the formation of thermodynamically stable L1 2 phase is shown wherein Cr–Fe–Zn [Al–Ni-Co] preferably occupy1a (000) [3c (0 ½ ½)] positions. Furthermore, the sluggish diffusional transformation to L1 2 phase from BCC precursors is attributed to the small stacking-fault energy of AlCrFeCoNiZn. The equilibrated HEA exhibits a high microhardness of 8.24 GPa with an elastic modulus of 184 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tacky Elastomers to Enable Tear-Resistant and Autonomous Self-Healing Semiconductor Composites

Mechanical failure of π-conjugated polymer thin films is unavoidable under cyclic loading conditions, due to intrinsic defects and poor resistance to crack propagation. Here, the first tear-resistant and room-temperature self-healable semiconducting composite is presented, consisting of conjugated polymers and butyl rubber elastomers. This new composite displays both a record-low elastic modulus (<1 MPa) and ultrahigh deformability with fracture strain above 800%. More importantly, failure behavior is not sensitive to precut notches under deformation. Autonomous self-healing at room temperature, both mechanical and electronic, is demonstrated through the physical contact of two separate films. The composite film also shows device stability in the ambient environment over 5 months due to much-improved barrier property to both oxygen and water. Butyl rubber is broadly applicable to various p-type and n-type semiconducting polymers for fabricating self-healable electronics to provide new resilient electronics that mimic the tear resistance and healable property of human skin.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Autonomous Self-Healing Elastomers with Unprecedented Adhesion Force

Self-healable elastomers are extremely attractive due to their ability to prolong product lifetime. An additional function that could further expand their applications is strong adhesion force to clean and dusty surfaces. This study reports a series of autonomous self-healable and highly adhesive elastomers (ASHA-Elastomer) that are fabricated via a simple, efficient, and scalable process. The obtained elastomers exhibit outstanding mechanical properties with elongation at break up to 2102% and toughness (modulus of toughness) of 1.73 MJ m -3 . The damaged ASHA-Elastomer can autonomously self-heal with full recovery of functionalities, and the healing process is not affected by the presence of water. The elastomers are found to possess an ultrahigh adhesion force up to 3488 N m -1 , greatly outperforming previously reported self-healing adhesive elastomers. Furthermore, the adhesion force of the ASHA-Elastomer is negligibly affected by dust on the surface, in stark contrast with regular adhesive polymers that have adhesion strengths extremely sensitive to dust. The successful development of high-toughness, autonomous self-healable, and ultra-adhesive elastomers will enable a wide range of applications with enhanced longevity and versatility, including their use in sealants, adhesives, and stretchable devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Metal–Ligand Based Mechanophores Enhance Both Mechanical Robustness and Electronic Performance of Polymer Semiconductors

The backbone of diketopyrrolopyrrole-thiophene-vinylene-thiophene-based polymer semiconductors (PSCs) is modified with pyridine (Py) or bipyridine ligands to complex Fe(II) metal centers, allowing the metal–ligand complexes to act as mechanophores and dynamically crosslink the polymer chains. Here, mono- and bi-dentate ligands are observed to exhibit different degrees of bond strengths, which subsequently affect the mechanical properties of these Wolf-type-II metallopolymers. The counter ion also plays a crucial role, as it is observed that Py-Fe mechanophores with non-coordinating BPh 4 – counter ions (Py-FeB) exhibit better thin film ductility with lower elastic modulus, as compared to the coordinating chloro ligands (Py-FeC). Interestingly, besides mechanical robustness, the electrical charge carrier mobility can also be enhanced concurrently when incorporating Py-FeB mechanophores in PSCs. This is a unique observation among stretchable PSCs, especially that most reports to date describe a decreased mobility when the stretchability is improved. Next, it is determined that improvements to both mobility and stretchability are correlated to the solid-state molecular ordering and dynamics of coordination bonds under strain, as elucidated via techniques of grazing-incidence X-ray diffraction and X-ray absorption spectroscopy techniques, respectively. This study provides a viable approach to enhance both the mechanical and the electronic performance of polymer-based soft devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Shape Persistent, Highly Conductive Ionogels from Ionic Liquids Reinforced with Cellulose Nanocrystal Network

Abstract Shape‐persistent, conductive ionogels where both mechanical strength and ionic conductivity are enhanced are developed using multiphase materials composed of cellulose nanocrystals and hyperbranched polymeric ionic liquids (PILs) as a mechanically strong supporting network matrix for ionic liquids with an interrupted ion‐conducting pathway. The integration of needlelike nanocrystals and PIL promotes the formation of multiple hydrogen bonding and electrostatic ionic interaction capacitance, resulting in the formation of interconnected networks capable of confining a high amount of ionic liquid (≈95 wt%) without losing its self‐sustained shape. The resulting nanoporous and robust ionogels possess outstanding mechanical strength with a high compressive elastic modulus (≈5.6 MPa), comparable to that of tough, rubbery materials. Surprisingly, these rigid materials preserve the high ionic conductivity of original ionic liquids (≈7.8 mS cm −1 ), which are distributed within and supported by the nanocrystal network‐like rigid frame. On the one hand, such stable materials possess superior ionic conductivities in comparison to traditional solid electrolytes; on the other hand, the high compression resistance and shape‐persistence allow for easy handling in comparison to traditional fluidic electrolytes. The synergistic enhancement in ion transport and solid‐like mechanical properties afforded by these ionogel materials make them intriguing candidates for sustainable electrodeless energy storage and harvesting matrices.

Lee, Hansol↗
DOE OSTI2023

Photo-Curing 3D Printing of Thermosetting Sacrificial Tooling for Fabricating Fiber-Reinforced Hollow Composites

Carbon fiber-reinforced hollow composites play a vital role in lightweighting modern cars and aircrafts. Fabrication of such hollow composites with seamless internal finish requires sacrificial tooling that can be used under pressure and high temperature. For the very first time, high performance sacrificial tooling that can be used to fabricate fiber-reinforced hollow composites is produced using photocuring 3D printing technology. This is achieved by developing UV-curable resins containing highly soluble yet hydrolysable acetal acrylate cross-linker and hydrophilic 4-acryloylmorpholine monomer. It is found that the cross-linker content greatly affects the printing speed. Further, the widely adopted UV post-curing method is found to have negligible impact on improving the thermal-mechanical properties of printed structures. Additionally, after thermal post-treatment, printed sacrificial tooling exhibits a heat deflection temperature of 112 °C at 0.455 MPa and an average coefficient of linear thermal expansion of 59 ppm °C -1 between 30 and 100 °C. As a result, printed tooling enables fabrication of carbon fiber-reinforced hollow composites with complex geometry, which shows a tensile strength of 802 MPa and an elastic modulus of 50.2 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stretchable and Self‐Healable Semiconductive Composites Based on Hydrogen Bonding Cross‐linked Elastomeric Matrix

Abstract Semiconductors with both high stretchability and self‐healing capability are highly desirable for various wearable devices. Much progress has been achieved in designing highly stretchable semiconductive polymers or composites. The demonstration of self‐healable semiconductive composite is still rare. Here, an extremely soft, highly stretchable, and self‐healable hydrogen bonding cross‐linked elastomer, amide functionalized‐polyisobutylene (PIB‐amide) is developed, to enable a self‐healable semiconductive composite through compounding with a high‐performance conjugated diketopyrrolopyrrole (DPP‐T) polymer. The composite, consisting of 20% DPP‐T and 80% PIB‐amide, shows record high crack‐onset strain (COS ≈1500%), extremely low elastic modulus (E≈1.6 MPa), and unique ability to spontaneously self‐heal atroom temperature within 5 min. Unlike previous works, these unique composite materials also show strain‐independent charge mobility. An in‐depth morphological study based on multi‐model techniques indicate that all composites show blending ratio‐ and stretching‐independent fibril‐like aggregation due to the strong hydrogen bond in elastomer to enable the unique stable charge mobility. This study provides a new direction to develop highly healable and electronically stable semiconductive composite and will enable new applications of stretchable electronics.

Chemistry↗
DOE OSTI2023

Highly Deformable Rigid Glassy Conjugated Polymeric Thin Films

Wearable devices benefit from the use of stretchable conjugated polymers (CPs). Traditionally, the design of stretchable CPs is based on the assumption that a low elastic modulus (E) is crucial for achieving high stretchability. However, this research, which analyzes the mechanical properties of 65 CP thin films, challenges this notion. It is discovered that softness alone does not determine stretchability; rather, it is the degree of entanglement that is critical. This means that rigid CPs can also exhibit high stretchability, contradicting conventional wisdom. To inverstigate further, the mechanical behavior, electrical properties, and deformation mechanism of two model CPs: a glassy poly(3-butylthiophene-2,5-diyl) (P3BT) with an E of 2.2 GPa and a viscoelastic poly(3-octylthiophene-2,5-diyl) (P3OT) with an E of 86 MPa, are studied. Ex situ transmission X-ray scattering and polarized UV–vis spectroscopy revealed that only the initial strain (i.e., <20%) exhibits different chain alignment mechanisms between two polymers, while both rigid and soft P3ATs showed similarly behavior at larger strains. In conclusion, by challenging the conventional design metric of low E for high stretchability and highlighting the importance of entanglement, it is hoped to broaden the range of CPs available for use in wearable devices.

36 MATERIALS SCIENCE↗