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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
NASA NTRS1987

Effect of boundary conditions on dynamic strain response of rectangular panels

An analytical and experimental research program has been initiated at NASA Langley to investigate the strain response of panels under severe thermal and/or acoustic loads. The overall purpose of this program is to develop an analytical model that predicts the stresses and strains leading to sonic fatigue failure in advanced aircraft and aerospace structures. Previous experiments, analyses, and results of this program are reviewed. The analytical modeling refinements and their effects on the calculation of strain are discussed, considering the inclusion of in-plane motion at the panel boundary; the use of the multiterm, multimode Ritz method; and the introduction of transverse stiffness at the boundary. Finally, the findings of the analytical modeling investigation are summarized.

Roussos, Louis A.↗
DOE OSTI2024

Te Vacancy‐Driven Anomalous Transport in ZrTe 5 and HfTe 5

Abstract The strongly sample‐dependent anomalous transport properties observed in the layered Dirac materials ZrTe 5 and HfTe 5 are known to strongly correlate with the presence of Te vacancies. One phenomenon, a negative longitudinal magnetoresistance (NLMR), is widely speculated to be a signature of broken chiral symmetry. However, the role of electronic structure in the sample dependence of the transport properties of these materials is poorly understood. This prompts the question as to whether the NLMR is a genuine signature of the chiral anomaly in ZrTe 5 and HfTe 5 . In this work, the effect of Te vacancies on the electronic structure of ZrTe 5 and HfTe 5 is investigated via first‐principles calculations. Te vacancies serve two purposes: modification of the cell volume via effective compressive strain and production of local changes to the electronic structure. The reorganization of the electronic structure near the Fermi energy indicates that Te vacancies can rationalize conflicting reports in spectroscopic and transport measurements that have remained elusive in prior first‐principles studies. These results show that Te vacancies contribute, in part, to the anomalous transport properties of ZrTe 5 and HfTe 5 but, critically, do not eliminate the possibility of a genuine manifestation of the chiral anomaly in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reconfiguration of Amorphous Complex Oxides: A Route to a Broad Range of Assembly Phenomena, Hybrid Materials, and Novel Functionalities

This work demonstrate that reconfiguration of amorphous oxide layers drives the assembly of oxide-based and freestanding nanomembranes into 3D structures with a radius of a few hundred nanometers. Reconfiguration-driven assembly is a versatile approach to impart large strains and strain gradients in a broad palette of complex oxides. This capability allows for manipulating and enhancing ferroelectricity, flexoelectricity, piezoelectricity, superconductivity, and ferromagnetism in complex oxides. Moreover, by the approach presented in this work, strain-engineered oxides are obtained in the form of 3D structures that can be fabricated in parallel on any substrate, including large-area and single crystalline semiconductor substrates. This approach will create a vast expanse of possibilities to investigate and leverage strain-tunable effects in amorphous, poly-crystalline, and single-crystalline complex oxides. Reconfiguration-driven assembly of NMs also allows combining different materials in a radial geometry and through scalable processes. For example, radial superlattices of Si (or GaAs) and various complex oxides or alternating layers of different complex oxides (e.g., SrTiO 3 and LaAlO 3 ) could be fabricated by release and heating of bilayer NMs. Here, a broad palette of electronic band structures and spin–orbit interactions could then be obtained by tailoring the curvature of the self-assembled NMs and the materials that the heterostructure comprises.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Thermo-hydro-mechanical analysis of subsurface ice-based thermal energy storage

Ice-based thermal energy storage systems are widely utilized for cooling and managing peak electrical demand globally, offering daily or weekly storage capabilities for both individual homes and larger office buildings. However, scaling these systems for district-level cooling or integrating them with renewable energy sources presents challenges, especially in accommodating larger volumes and addressing seasonal storage requirements in densely populated urban areas. This paper proposes a novel solution by evaluating subsurface ice-based thermal energy storage, in which the underground is subjected to seasonal freeze/thaw cycles. However, these cycles may influence ground behavior, affecting pore pressure and inducing ground movement. To systematically investigate these challenges, we enhance the TOUGH-FLAC simulator by integrating water/ice phase change capabilities and updating the effective stress–strain constitutive relation. Both modifications are validated against analytical solutions or experimental data. Through numerical simulations spanning a decade with ten seasonal freeze/thaw cycles, we evaluate the performance and long-term stability of a generic subsurface ice-based thermal energy storage system, considering factors such as ground permeability, freezing pipe spacing, freeze/thaw damage, and glycol solution temperature. The simulations indicate that ice formation induces pore pressure variations that drive seasonal surface heave and settlement, controlled by ground permeability, pipe spacing, and glycol solution temperature, along with tensile and localized shear deformation around freeze pipes. This highlights the need for accurate ground property characterization and geomechanical analysis for subsurface ice-based thermal energy storage.

Ground freezing↗
DOE OSTI2024

Enhanced mobility of dislocation network nodes and its effect on dislocation multiplication and strain hardening

Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been developed, but its lack of atomistic resolution leaves open the possibility that certain key mechanisms may be overlooked. Here, by comparing large-scale Molecular Dynamics (MD) with DDD simulations performed under identical conditions we uncover significant discrepancies in the predicted strength and microstructure evolution in BCC crystals under high-strain rate conditions. These are traced to unexpected behaviors of dislocation network nodes forming at dislocation intersections, that can move in ways not previously anticipated as revealed by MD. Once these newfound freedoms of nodal motion are incorporated, DDD simulations begin to closely match plastic evolution observed in MD. This additional mechanism of motion whereby non-screw dislocations can change their glide plane profoundly affects fundamental processes of dislocation multiplication, recovery and storage that define strength of metals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced optoelectronic and elastic responses in fluorinated penta-BCN

We report surface passivation in two-dimensional (2D) materials is one of the best approaches to modulate the structural, dynamical, and mechanical stabilities thereby enhancing chemical and physical properties for optoelectronic applications. Here, we report an ab-initio investigation on structurally, thermally, dynamically, and mechanically stable, and experimentally feasible fluorinated penta-BCN (F-BCN) monolayer. The structural reconstruction after fluorination, increases bond lengths and thickness to reduce the average stiffness and elasticity attaining the mechanical isotropy. Nevertheless, the value of 2D Young’s modulus of F-BCN is comparable to the pristine structure at 6% of compression without mechanical instability. A significant bandgap tailoring is achieved, similar to that of mechanical sensitivity, due to applied strain. Remarkably, following the fluorine passivation, the monolayer’s induced wide direct bandgap semiconducting behavior improves optical absorbance and reflectivity, decreases energy loss, changes optical anisotropy, and makes it a promising candidate material for optoelectronic and nanomechanical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strain dependent electronic and optical responses of penta-BCN monolayer

We report here, structural, dynamic, and mechanical stability in pentagonal boron carbon nitride (p-BCN) monolayer, a new member of direct bandgap two-dimensional (2D) semiconductor. The identified visible range bandgap with excellent mechanical strength allows it to be a promising candidate material in optoelectronics, nanomechanics, and optomechanical sensors. By employing density functional theory (DFT), we reveal a unique geometrical reconstruction with rigidity in B–N and C–N bond lengths with applied strain. These quasi-sp 3 hybridized short and strong covalent bonding and unique geometry support the monolayer to possess extraordinary mechanical response. The desired bandgap is manipulated by loading the biaxial strain. Most importantly, our predictions on p-BCN show excellent optical response such as good static dielectric constant and refractive index, strong optical absorption (up to 1.08 x 10 5 cm -1 in VR and 7.01 x 10 cm -1 in UV) with small energy loss and reflectance both appearing in visible and ultraviolet regions (UV). The desired optical response along with the blue and red shift is demonstrated by tailoring with tensile and compressive strain. The predicted strong optical anisotropy provides it’s application in polarized photodetection.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bayesian calibration and uncertainty quantification of a rate-dependent cohesive zone model for polymer interfaces

In this work we present a rate-dependent cohesive zone model for the fracture of polymeric interfaces and performs a Bayesian calibration, an uncertainty quantification, and a sensitivity analysis for the model. The proposed cohesive zone model accounts for both reversible elastic and irreversible rate-dependent separation sliding deformation at the interface. The viscous dissipation due to the irreversible opening at the interface is modeled using elastic-viscoplastic kinematics that incorporates the effects of strain rate. Inverse calibration of parameters for such complex models through trial and error is challenging due to the large number of parameters of the model. Moreover, the calibrated parameter values are often non-unique and uncertain when the available experimental data is limited. To tackle this challenge, we employ a Bayesian calibration approach to identify parameters from experimental data, the resulting parameters significantly enhance the accuracy of the model. To quantify the uncertainty associated with the inverse parameter estimation, a modular Bayesian approach is employed to calibrate the unknown model parameters, accounting for the parameter uncertainty of the cohesive zone model. The advantages of the Bayesian calibration over a deterministic parameter fit are demonstrated. Further, to quantify the model uncertainties, such as incorrect assumptions or missing physics, a discrepancy function is introduced, which significantly improves the model’s prediction. Finally, the total uncertainty of the model is quantified in a predictive setting. A sensitivity analysis is performed to assess how changes in the input variables of the model affect the peak load, facilitating the identification of a concise set of highly influential parameters. The present approach can be used for calibration and uncertainty quantification for other complex computational mechanics models. It should also facilitate the designing of interface materials under uncertainty.

42 ENGINEERING↗
DOE OSTI2022

Deformation and Fracture Behaviors of Cylindrical Battery Shell During Thermal Runaway

Thermal runaway is one of the catastrophic failure modes of lithium-ion cells. During thermal runaway in cylindrical cells, sidewall shell rupture has been identified as a contributing factor for thermal runaway propagation in battery packs. Herein, the deformation and fracture behaviors of the battery shell during thermal runaway are investigated based on in-situ and ex-situ characterization as well as physics-based modeling. The deformation and fracture modes of the battery shell with/without Carbon Fiber Reinforced Polymer (CFRP) sleeves are identified. In the simulation, the strain introduced by thermal expansion of the system is considered, as well as the thermal and strain rate effects on the plastic stage. The final cell shell modeling is validated by cell thermal runaway tests. Results reveal the quantitative relation between shell deformation behaviors and the pressure and temperature distribution. Both the experiment and model demonstrate the effectiveness of adding a tight-fitting CFRP sleeve around the cell in limiting the side-wall rupture of the shell. The use of CFRP tubes introduces a novel phenomenon in the context of uneven temperature distribution. Results shed light on the mechanistic analysis of a cell side-wall rupture during thermal runaway and provide essential guidance for the next-generation safe battery design.

battery casing↗
DOE OSTI2023

Structural deformation and mechanical response of CrS 2 , CrSe 2 and Janus CrSSe

In the framework of density functional theory (DFT), we investigate the structural deformation, and mechanical behavior of the Janus CrSSe, which has out-of-plane structural asymmetry, with conventional transition metal dichalcogenides (TMDs) CrS 2 and CrSe 2 . The Janus CrSSe could be a potential candidate for machinable optoelectronic and piezoelectric applications. Here, we predict that these compounds are chemically, mechanically, and dynamically stable with the covalent bond between the TM(Cr) and chalcogen(X=S, Se) atoms. Due to the influence of tensile strain, the Cr–X bond length of each monolayers increases and the thickness decreases. Interestingly, the in-plane stiffness, shear and layer moduli, Poisson’s ratio, ultimate bi/uni-axial stress of Janus CrSSe are in between the values of CrS 2 and CrSe 2 monolayers. Similar to TMDs, the orientation-dependent in-plane stiffness and Poisson’s ratio demonstrates the isotropic behavior in Janus CrSSe. Furthermore, it can sustain a larger value of uni/bi-axial tensile strain with the critical strain equivalent to CrX 2 monolayers. By applying higher-order strain, we have also found average elastic–plastic behavior as expected. These findings demonstrate that the Janus CrSSe monolayer is a mechanically stable and ductile compound that maintains the hybrid behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Penta-SiCN: A Highly Auxetic Monolayer

We report the negative Poisson’s (NPR) ratio in a two-dimensional (2D) material is a counterintuitive mechanical property that facilitates the development of nanoscale devices with sophisticated functionality. Inspired by the peculiar buckled lower-symmetric, trilayered geometry of pentagonal monolayers, we theoretically predict penta-SiCN, a ternary auxetic metallic monolayer with highly tunable NPR. The penta-SiCN is structurally, thermally, dynamically, and mechanically stable, and sustainable at and beyond room temperature with experimental feasibility. It possesses nontrivial geometrical and mechanical isotropy and relatively moderate thickness. Remarkably, the shorter and quasi sp3-hybridized C–N bond and the rigidity against the strain allow the monolayer to possess a high value of NPR (-0.136), even higher than that of black phosphorene, extendable up to -0.639 by 4% of biaxial stretching. On the other hand, the 2D Young’s modulus of 129.88 N/m decreases to 41.34 N/m at equivalent stretching, indicating relative softening and flexibility. Interestingly, a buckled-to-planar phase transition is identified at 10% biaxial strain before it suffers the fracture at 16%. Additionally, the strong optical anisotropy, absorbance (up to 6.51 x 105 cm -1 ), and presence of plasmon frequency demonstrate its potential application in optomechanical and plasmonics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dislocation-Activated Low Platinum-Loaded PtCu Nanoparticles Welded onto the Substrate for Practical Acidic Hydrogen Generation

Although transition metal (M) alloying with platinum (Pt) is a promising approach to reduce the Pt dosage required in the hydrogen evolution reaction (HER), the catalytic activity and durability of PtM alloy are often unsatisfactory for acidic HER, especially at high currents, due to a reduced number of highly active sites (Pt) at the atomic level and challenges in stabilizing them to prevent detachment and aggregation. Herein, we report a robust functional structure integrated electrode (D-PtCu/CF) with abundant edge dislocations and very low platinum content (0.1 mg cm -2 ) to achieve high activity and stability in acidic HER within a proton exchange membrane water electrolysis cell (PEMWE). D-PtCu/CF exhibits high Pt mass activity (10.28 A mg Pt -1 ) and excellent operational stability (negligible decay after 200 h). X-ray absorption spectroscopy and in situ electrochemical experiments reveal that the lattice distortion caused by edge dislocations in PtCu mainly affects Pt atoms by compressing strain, reducing their ability to adsorb H. At the same time, Cu atoms are subjected to tensile strain, enhancing the bonding between Cu and H. Therefore, edge dislocations not only improve the intrinsic catalytic activity of Pt atoms but also increase the number of active sites (Cu) available for hydrogen adsorption, which synergistically accelerates the kinetics of the HER reaction. Finally, the PEMWE employing the D-PtCu/CF catalytic electrode can operate stably for 100 h at an industrial-level current density of 500 mA cm -2 with 1.63 V.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Ionic Conductivity Enhancement of Polymer Electrolytes by Directed Crystallization

Here, we report that hot stretching of poly(ethylene oxide) (PEO)-based solid polymer electrolytes (SPEs) can lead to a preferred orientation of PEO crystalline lamellae, thereby reducing the tortuosity of the ion-conduction pathway along the thickness direction of the SPE film, causing improved ionic conductivity. The hot stretching method is implemented by stretching SPE films above the melting point of PEO in an inert environment followed by crystallization at room temperature while maintaining the applied strain. The effect of hot stretching on the crystalline orientation, crystallinity, morphology, and ion transport in PEO with two types of salts, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium triflate (LiCF3SO3), is investigated in detail. Wide-angle X-ray scattering (WAXS) and small-angle X-ray scattering (SAXS) show that the orientation of PEO crystalline lamellae induces the formation of a short ion-conduction pathway along the through-plane direction of the SPE films, leading to 1.4- to 3.5-fold enhancement in the through-plane ionic conductivity.

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

Solid-phase hetero epitaxial growth of α-phase formamidinium perovskite

Conventional epitaxy of semiconductor films requires a compatible single crystalline substrate and precisely controlled growth conditions, which limit the price competitiveness and versatility of the process. We demonstrate substrate-tolerant nano-heteroepitaxy (NHE) of high-quality formamidinium-lead-tri-iodide (FAPbI 3 ) perovskite films. The layered perovskite templates the solid-state phase conversion of FAPbI 3 from its hexagonal non-perovskite phase to the cubic perovskite polymorph, where the growth kinetics are controlled by a synergistic effect between strain and entropy. The slow heteroepitaxial crystal growth enlarged the perovskite crystals by 10-fold with a reduced defect density and strong preferred orientation. This NHE is readily applicable to various substrates used for devices. The proof-of-concept solar cell and light-emitting diode devices based on the NHE-FAPbI 3 showed efficiencies and stabilities superior to those of devices fabricated without NHE.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-‘Herringbone,’ Au(110)-(1 × 2)-‘Missing-Row,’ and Au(100)-‘Quasi-Hexagonal’ reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

An NV − center in magnesium oxide as a spin qubit for hybrid quantum technologies

Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases, specific defects have not yet been identified. Here, by using a high-throughput first-principles framework and advanced electronic structure methods, we identify a negatively charged complex between a nitrogen interstitial and a magnesium vacancy in MgO with favorable electronic and optical properties for hybrid quantum technologies. We show that this NV − center has stable triplet ground and excited states, with singlet shelving states enabling optical initialization and spin-dependent readout. We predict several properties, including absorption, emission, and zero-phonon line energies, as well as zero-field splitting tensor, and hyperfine interaction parameters, which can aid in the experimental identification of this defect. Our calculations show that due to a strong pseudo-Jahn Teller effect and low-frequency phonon modes, the NV − center in MgO is subject to a substantial vibronic coupling. We discuss design strategies to reduce such coupling and increase the Debye-Waller factor, including the effect of strain and the localization of the defect states. We propose that the favorable properties of the NV − defect, along with the technological maturity of MgO, could enable hybrid classical-quantum applications, such as spintronic quantum sensors and single qubit gates.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An efficient instance segmentation approach for studying fission gas bubbles in irradiated metallic nuclear fuel

Abstract Gaseous fission products from nuclear fission reactions tend to form fission gas bubbles of various shapes and sizes inside nuclear fuel. The behavior of fission gas bubbles dictates nuclear fuel performances, such as fission gas release, grain growth, swelling, and fuel cladding mechanical interaction. Although mechanical understanding of the overall evolution behavior of fission gas bubbles is well known, lacking the quantitative data and high-level correlation between burnup/temperature and microstructure evolution blocks the development of predictive models and reduces the possibility of accelerating the qualification for new fuel forms. Historical characterization of fission gas bubbles in irradiated nuclear fuel relied on a simple threshold method working on low-resolution optical microscopy images. Advanced characterization of fission gas bubbles using scanning electron microscopic images reveals unprecedented details and extensive morphological data, which strains the effectiveness of conventional methods. This paper proposes a hybrid framework, based on digital image processing and deep learning models, to efficiently detect and classify fission gas bubbles from scanning electron microscopic images. The developed bubble annotation tool used a multitask deep learning network that integrates U-Net and ResNet to accomplish instance-level bubble segmentation. With limited annotated data, the model achieves a recall ratio of more than 90%, a leap forward compared to the threshold method. The model has the capability to identify fission gas bubbles with and without lanthanides to better understand the movement of lanthanide fission products and fuel cladding chemical interaction. Lastly, the deep learning model is versatile and applicable to the micro-structure segmentation of similar materials.

36 MATERIALS SCIENCE↗