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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Pressure‐Induced Metallization and Isostructural Transitions in 3R‐MoS2

At ambient conditions 3R-polytypes of transition metal dichalcogenides (TMDs) demonstrate fascinating properties because of their unique layer stacking. Understanding the structure-property relationship is essential for the realization of their use in spintronic, valleytronic, and optoelectronic applications. Herein, after the high pressure-temperature synthesis of 3R-MoS2 in a large volume cubic press, a concomitant experimental and theoretical high-pressure study of 3R-MoS2 is reported, leading to the discovery of pressure-induced reversible isostructural phase transitions without symmetry breaking. Concurrent with the isostructural transitions, a semiconductor-to-metal transition is observed, owing to strong interlayer interaction and charge redistribution across the van der Waals gap under pressure. The pressure-induced enhancement of interlayer interactions together with the robust intrinsic layer stacking in 3R-MoS2 prevent the layers from sliding under pressure and hinder a corresponding volume collapse. This study on continuous pressure-tuning of crystal and electronic structure in 3R-MoS2 will play a vital role in developing the next-generation devices involving coupling of structural, optical, and electrical properties of 3R-polytypes of TMDs and other layered materials.

Ahmad, Azkar Saeed↗
DOE OSTI2023

Nanopinhole Passivating Contact Si Solar Cells Fabricated with Metal-Assisted Chemical Etching

Monocrystalline Si (c-Si) solar cells with passivating contacts based on doped polycrystalline Si (poly-Si) on ≈2.0 nm silicon oxide (SiO x ) require >1000 °C thermal processing to create conducting pinholes in the SiO x layer. However, this high thermal budget can induce bulk defects in the Czochralski c-Si wafers used as the cell absorber layer. We demonstrate that pinholes can instead be created using metal-assisted chemical etching on planar or textured morphologies, at room temperature. This wet process creates up to 200 nm wide conducting pinholes that are directly observed with transmission electron and atomic force microscopies. High-performance hole-selective poly-Si/SiN y /SiO x and electron-selective poly-Si/SiO x passivating contacts are fabricated and implemented in laboratory-scale solar cells. This process development significantly broadens the range of passivation layer materials, their thicknesses, and surface morphologies, which enables the design of poly-Si contacts with superior passivating quality.

14 SOLAR ENERGY↗
DOE OSTI2021

Bioinspired Activation of N 2 on Asymmetrical Coordinated Fe Grafted 1T MoS 2 at Room Temperature

Inspired by the nitrogen fixation process on MoFe nitrogenase, asymmetrical coordinated Fe grafted onto 1T MoS 2 were successfully synthesized. The unique electron -rich structure with asymmetrical coordination made the 1T Fe 0.1 Mo 0.9 S 2 layered material actively react with water and dinitrogen at room temperature and atmosphere pressure. Subsequently, ammonia can be produced with a yield of 800 pmol (NH 4 + ) g -1 (12.5% yield in mole). The activation, fixation and reduction of dinitrogen were confirmed by isotopically labeled experiments. The location and the specific coordination environment of grafted Fe in Fe-Mo-S were further determined by X-ray absorption spectroscopy analysis. Our work demonstrates that the nitrogen fixation and reduction for ammonia at room temperature without any chemical and electrochemical assistance is distinctly different from traditional bionic -inspired nitrogen fixation process. The mechanism of the activation and reduction of N 2 was further investigated by density functional theory calculation and Raman spectra. Compared with 1T MoS 2 , the enriched electron nature and asymmetrical coordination of Fe in Fe-Mo-S materials play a critical role in the bioinspired activation of N 2 at ambient condition.

1T MoS2↗
DOE OSTI2021

Elastic Properties and Deformation Mechanisms in the van der Waals Single-Crystalline Indium Selenide

The bulk van der Waals (vdW) single-crystalline indium selenide (β-InSe) displays exceptional plasticity in a layered crystalline form at both micro- and macroscale. However, the nanoscale origin of plasticity remains unclear. Herein, an atomic-level study on the deformation mechanisms of InSe by using first-principles calculations is reported. Remarkable anisotropic elasticity is observed in the vdW InSe layered crystal, and the stiffness is dramatically softened because of the vdW gap in the layered structure. The simulations capture the distinct fracture modes in the uniaxial tensile deformation, depending on the loading directions—brittle fracture in the [100] and [110] directions while ductile failure in the [001] direction. The InSe layered crystal structure exhibits superplastic deformability under uniaxial compression. Different transition pathways, including interlayer tangling, amorphization, and cross-linking, are tracked along respective deformation directions. The unprecedented plasticity of InSe layered crystals can be attributed to the phase transition coupled with interlayer gliding and cross-layer dislocation slipping. Here, this study deepens our understanding of the deformation mechanisms of layered materials at the atomistic level and provides insights into tailoring material properties for low-dimensional material design based on its deformation mechanisms.

2D materials↗
DOE OSTI2023

Strain–Activated Stimulated Emission from Multilayer MoSe 2 in a Narrow Operation Window

Herein, photoluminescence (PL) and fluorescence lifetime imaging (FLIM) in multilayer MoSe 2 are studied. Strain-activated stimulated emission via defect levels in multilayer MoSe 2 under laser excitation is observed, for the first time in defects of transition metal dichalcogenides. The stimulated emission is indicated by a threshold behavior of PL emission intensity with respect to laser intensity, strong polarization effects, achieved population inversion with a difference in lifetimes of two competing excited states, and localization of the stimulated emission zone as observed in FLIM. Here, the presented results not only demonstrate strain-activated stimulated emission and highlight the necessity of strain engineering in tailoring 2D layered materials for optoelectronic applications, but also shed light on the design of stimulated emission in transition metal dichalcogenide's defects to tailor for potential single-photon emission behavior.

enhanced emission↗
DOE OSTI2022

Chemomechanical weakening of muscovite quantified with in situ liquid nanoindentation

Abstract Chemomechanical weakening of layered phyllosilicate muscovite mica was studied as a function of chemical environment via in situ liquid-nanoindentation under four conditions (dry, deionized water, and two NaCl solutions of different pH). While traditional indentation analyses of layered materials with extreme mechanical anisotropy have been limited due to displacement bursts (pop-ins), here the bursts were used as proxies for delamination, fracture, and spalling events. Since displacement bursts during an indent represent a stochastic process, 120 indents were conducted for each condition to generate statistically significant amounts of data. In total, over 9000 bursts were assessed using a load–displacement threshold criterion, classifying this as a high-throughput nanoscale fracture technique. For each burst, initiation load, initiation displacement, plastic zone volume at initiation, and energy dissipation were analyzed. A power-law relationship between the burst load and burst energy was noted which separated the bursts into two continuous distributions: (1) bursts due only to the mechanics of the indent and (2) bursts due to both the mechanics of the indent and the environment. By using a cumulative probability distribution, it was found that the NaCl solutions decreased the minimum plastic zone volume necessary to initiate a displacement burst by an order of magnitude relative to the dry condition. Finally, the underlying mechanisms explaining the trends in initiation volume as a function of environment were discussed, with a focus on the chemomechanical degradation processes via chemical attack and cation exchange.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multi-physics Peridynamic Modeling of Damage Processes in Protective Coatings

Protective coatings can revolutionize the aerospace industry by providing a way to build a fuel-efficient and low-emission gas turbine engine operating at elevated temperature. Currently, significant challenges persist in the multi-physics modeling of damage processes in protective coatings exposed to the hot corrosive environment of gas turbine engine. Examples of such detrimental processes include an interface damage between different material layers forming protective coating, a formation of the through-the-thickness vertical cracks, a diffusion of oxygen and moisture through those cracks, an oxidation, and a delamination. In this paper, a feasibility of a multi-physics peridynamic model to provide insight to these detrimental processes has been demonstrated. 3-Dimensional peridynamic equations which are valid everywhere, including dynamically evolving discontinuities, have been presented. In conclusion, validation and demonstration have been shown for conduction heat transfer, reactive oxidation, and delamination of protective coating with a composition borrowed from the open literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Design-informed neutronics assessment of long-lived fission product transmutation in a tokamak fusion reactor blanket

This study presents a neutronics-based assessment of the feasibility and viability of transmuting six major long-lived fission products (LLFPs) from light-water reactors, namely 99 Tc, 129 I, 79 Se, 93 Zr, 126 Sn, and 135 Cs, within the blanket region of a tokamak fusion reactor, using the MIT ARC design as a concrete fusion configuration. Monte Carlo neutronics simulations were performed to evaluate LLFP transmutation and to compare the results with a reference boiling water reactor (BWR). The results indicate that transmutation of all six LLFPs is neutronics-feasible in fusion reactors, with transmutation half-lives significantly shorter than their natural decay half-lives. For elemental targets, transmutation of 135 Cs, 126 Sn, and 93 Zr was found potentially viable, as the net mass transmuted exceeded that achievable in the reference BWR under identical target volume and irradiation time. When isotopically separated targets were considered, transmutation of 126 Sn and 93 Zr appeared potentially viable. A parametric study demonstrated that plasma geometry modifications can enhance local neutron flux, increasing the transmuted 93 Zr mass by approximately 33% and reducing the transmutation half-life from approximately 240 years to 180 years. Repositioning the target and adjusting material layer thickness reduced the transmutation half-life of 93 Zr to 67 years and increased the net mass transmuted by a factor of 50. Furthermore, these results demonstrate that fusion reactors can enable LLFP transmutation beyond the practical limits of thermal fission reactors and highlight the critical role of reactor and blanket design optimization. Engineering and fuel-cycle considerations required for deployment are beyond the scope of this neutronics-focused study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Siloxane-functional small molecule acceptor for high-performance organic solar cells with 16.6% efficiency

As one of the simple but most effective molecular design strategies, side-chain engineering has been widely employed to modify the photoelectric properties of active layer materials for boosting the photovoltaic performance of organic solar cells (OSCs). In this work, a functionalized small molecule acceptor (SMA) named BTSi-4F with a bulky siloxane-terminated solubilizing group as side-chains, derived from a classical SMA of Y6, was designed and synthesized. The results demonstrate that the introduction of siloxane-functional terminated groups into SMA not only affects the optical absorption and molecular energy levels, but also regulates the miscibility between the polymer donor and SMA. Compared to the original Y6, BTSi-4F exhibits a better solubility, upshifted lowest unoccupied molecular orbital (LUMO) energy level, more ordered molecular packing, and higher electron-mobility. Matched with a wide bandgap polymer donor PM6, the chlorobenzene-processed OSCs based on PM6:BTSi-4F achieved a superior power conversion efficiency (PCE) of 16.6% with both high open-circuit voltage (V oc ) of 0.90 V and high fill factor (FF) of 0.77, while the devices based on PM6:Y6 obtained a much lower PCE of 13.0% with a V oc of 0.81 V and FF of 0.69 under the same conditions. This work offers a promising molecular design strategy of siloxane-terminated side chain engineering to develop high-performance SMAs for efficient OSCs.

14 SOLAR ENERGY↗
DOE OSTI2022

Garnet solid electrolyte blended LiNi 0.6 Mn 0.2 Co 0.2 O 2 as high-voltage stable cathodes for advanced lithium-ion batteries

Ni-rich LiNi 1-x Co x/2 Mn x/2 O 2 layered materials have been widely adopted as cathodes for current electric vehicles (EVs) due to their high gravimetric and volumetric energy densities. However, their high-voltage instability (e.g., > 4.3 V vsLi ) limited their usable capacities corresponding to about 60 – 70 % of theoretical capacities. The major problems of high-voltage operation stem from instability of Ni 3+/4+ at cathode-electrolyte interphase (CEI) in contact with electrolytes. Here we propose garnet-type Li 6.7 La 3 Zr 1.7 Ta 0.3 O 12 (LLZT) solid-electrolyte-blended LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC) as high-voltage stable cathodes. The LLZT not only passivates the CEI but scavenges protons and moisture in electrolytes. From well-balanced ionic and electronic transport properties, 5 wt% LLZT blended NMC cathodes delivered enhanced electrochemical performances in full-cells. Unlike other complicated coating processes, our proposed solid-electrolyte blending approach can be readily implementable in commercial Li-ion batteries due to its manufacturing friendliness, energy saving, and cost effectiveness.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Toward a high-fidelity tritium transport modeling for retention and permeation experiments

We report Tritium Migration Analysis Program version 8 (TMAP8), the latest version of TMAP, was developed within the framework of the Multiphysics Object-Oriented Simulation Environment (MOOSE). Created at Idaho National Laboratory (INL), MOOSE is an open-source, dimension-agnostic, fully coupled, and fully implicit multiphysics platform featuring massively parallel computation capabilities. Using TMAP8, tritium transport in a divertor monoblock was analyzed to elucidate the effects of pulsed operation (up to fifty 1,600 s plasma discharge and cool-down cycles) on the tritium in-vessel inventory source term and ex-vessel release term (i.e., tritium retention and permeation) for safety analysis. With its built-in Message Passing Interface capability, TMAP8 can, in under 2 h, simulate tritium transport in three different layered materials (i.e., tungsten, copper, and copper-chromium-zirconium alloy) in 2D geometry, using a single device/computer with 10 cores. The MOOSE-based TMAP8 code can leverage other MOOSE tools developed under the Nuclear Energy Advanced Modeling and Simulation program to perform tritium and thermal transport in complex geometries and multiphysics environments. And via its massively parallel computation, MOOSE will enable the fusion pilot plant designers to conduct high-fidelity multiphysics modeling for the design of the divertor and blanket systems as well as for the safety analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Two-layer transient heat transfer using impulse response methods

Solutions to the inverse heat conduction problem (IHCP) are methods that can be used to quantify surface heat flux in multi-layer materials for components in which there are limited subsurface (internal) temperature measurements, such as coated components. A critical consideration is to capture high frequency fluctuations using a practical heat flux sensor. To that end, this paper highlights key parameters for calculating accurate surface heat transfer. Specifically, this research extends the available solutions to the IHCP for multi-substrate structures through an impulse response methodology. The sensitivity of the impulse method was quantified with respect to practical measurements. Further, when compared to the inverse case, the impulse method resulted in lower errors when calculating surface heat flux over a range of conditions. Overall, this work provides a foundation for deducing heat flux from a subsurface heat flux sensor while maintaining a high-frequency response.

42 ENGINEERING↗
DOE OSTI2025

Long carbon fibers boost performance of dry processed Li-ion battery electrodes

Dry processing (DP) is an advanced manufacturing technique for lithium-ion battery (LIB) electrodes. Unlike conventional wet-process-based manufacturing that involves dissolving polyvinylidene fluoride (PVDF) binder in n-methyl-2-pyrrolidone (NMP) solvent for slurry-casting, DP involves fibrillation of polymer binders. This method offers environmental and cost benefits by eliminating the need for expensive and environmentally hazardous organic solvents. However, DP-produced electrode films often lack mechanical stability due to the absence of a current collector substrate during electrode material layer fabrication. This reduced mechanical instability results in difficulty during fabricating of thin electrodes (≈5 mAh/cm 2 ). To address this issue, long (>8 mm) carbon fiber (CF) has been incorporated to reinforce the mechanical strength of the electrode films. In conclusion, the study demonstrates that the inclusion of long carbon fiber boosts the mechanical, electrical, thermal, and electrochemical performance of DP electrodes.

25 ENERGY STORAGE↗
DOE OSTI2024

Slug-flow synthesis of NCMA: Effect of substitution of cobalt with aluminum on the electrochemical performance of Ni-rich cathode for lithium-ion battery

Nickle-rich Li[Ni 1-x-y Co x Mn y ]O 2 (x, y≤0.1) (NCM) layered materials are known as promising cathode materials for next-generation lithium-ion batteries and electric vehicles owing to their high-reversible capacity and operating voltage of up to 3.6 vs Li/Li + . However, issues, such as irreversible phase transition, cation mixing, microcrack formation, thermal and structural stability of the material prevent its widespread adoption. Although, cation doping is a well-known technique to enhance the electrochemical performance of the NCM-based cathode material, the performance of the material is very sensitive to the doping amount. In this study, three Al-doped quaternary Ni-rich cathode materials Li[Ni 0.85 Co (0.1-x) Mn 0.05 Al x ]O 2 (where, x=0–0.04) (NCMA) are synthesized through three-phase slug-flow based continuous manufacturing process followed by high temperature calcination to study the effect of Aldoping on the performance of the cathode material while reducing Co. The slug flow-based production platform has several advantages, like particle size uniformity, high production rate, and homogeneity in elemental distribution. It is found that with an increase in Al content, the specific capacity decreases but the cyclic stability and rate capability increases. Furthermore, optimum Al-doping not only compensates for the adverse effect of low Co by decreasing the extent of cation mixing, but it also minimizes the electrode polarization and cracking of the particles.

25 ENERGY STORAGE↗
DOE OSTI2026

The effectiveness of D 2 pellet and gas injection in reducing intra-ELM tungsten erosion and heat flux in the DIII-D small angle slot divertor

Edge localized modes (ELMs) in H-mode plasmas can melt and erode plasma-facing components (PFCs) and lead to impurities in the core, reducing confinement. This study analyzes the use of D 2 pellet and gas injection for ELM mitigation on the DIII-D tokamak during the 2022 Small Angle Slot V-shaped Tungsten (W) (SAS-VW) divertor campaign, reducing W erosion and heat flux during ELMs. D α (656 nm) and WI (400.9 nm) filterscopes and Langmuir probes provide photon emission and electron density/temperature to estimate W atom erosion using the S/XB method, while surface eroding thermocouples measured ELM peak heat flux at the outer strike point (OSP). Thomson Scattering measurements of pedestal T e and n e provided input to predict W divertor erosion and heat flux during ELMs via the Free-Streaming plus Recycling Model (FSRM). While a greater D 2 mass injection rate decreased the ELM peak heat flux, the impact on W erosion was not monotonic. The average ‘large’ intra-ELM W erosion was lower for plasma shots with D 2 mass injection compared to the plasma shots without any D 2 mass injection in the SAS-VW divertor. However, plasma shots did not see significant changes in ‘large’ intra-ELM W divertor erosion as the D 2 mass injection rate increased. On average, the FSRM overestimated SAS-VW experimental intra-ELM W erosion by a factor of 6.9, but the overestimation is reduced to a factor of 3.6 with the implication of C deposition effects. Generally, experimentally measured and predicted quantities were worse for plasma shots with a lower D 2 mass injection rate and corresponding higher plasma carbon (C) impurity percentage (f C ). The discrepancies are postulated to be due to C/W material mixing, for which a simple analytic mixed-material model is presented. These results highlight the importance of incorporating and improving the robustness of a mixed-material layer model in the analysis of PFC erosion on present and future tokamak devices.

Carbon (C)↗
DOE OSTI2026

Lattice-Mismatched van der Waals Epitaxy and Photoluminescence of Two-Dimensional GaxIn1-xSe Alloys on Si(111)

GaxIn1-xSe (GIS) alloys are two-dimensional (2D) layered materials with band gaps and lattice parameters of interest for many energy and electronic applications. They can be fabricated using van der Waals epitaxy, which is an emerging technique that offers unprecedented opportunities for 2D optoelectronic devices and epitaxy processes. This work has demonstrated van der Waals epitaxy of GIS alloys for the first time. Films with x compositions of 0, 0.062, 0.164, 0.680, 0.894, and 1 and tunable lattice constants were grown on Si(111) substrates, and characterized by X-ray diffraction pole figure and transmission electron microscope analysis. In spite of the lattice mismatches (InSe is 4.1% too large and GaSe is 2.8% too small), these alloys grow epitaxially, with Si(111) || GIS(001) and Si[1-10] || GIS[100] orientation. Photoluminescence was used to measure tunable band gaps in the absorber-relevant 1.3-2.0 eV range as a function of x composition and showed GIS did not degrade after capping with Se and prolonged storage. Therefore, GIS alloys exhibit a technologically advantageous combination of tunable band gap and photoluminescence with relaxed lattice parameter and rotational registry with the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Intercalation-Induced Topotactic Phase Transformation of Tungsten Disulfide Crystals

Recent research has demonstrated the potential for topological superconductivity, anisotropic Majorana bound states, optical nonlinearity, and enhanced electrochemical activity for transition metal dichalcogenides (TMDs) with a 2M structure. These unique TMD compounds exhibit metastability and, upon heating, undergo a transition to the thermodynamically stable 2H phase. The 2M phase is commonly made at high temperatures using traditional solid-state methods, and this metastability further complicates the growth of large 2M WS 2 crystals. Herein, a novel synthetic method was developed, focusing on a molten salt reaction to synthesize large 2H crystals and then inducing transformation to the 2M phase through intercalation and thermal treatment. The 2H crystals were intercalated via a room-temperature sodium naphthalenide solution, producing a previously unreported Na-intercalated 2H WS 2 phase. Thermal heating was required to facilitate the phase transition to the intercalated 2M crystal structure. This phase transition was studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED), electron dispersive X-ray spectroscopy (EDS), and Raman spectroscopy, which confirmed the synthesis of the intercalated 2M phase. Upon deintercalation, crystal and powder samples showed superconductivity with a T c of 8.6–8.7 K, similar to previously reported values. The generality of this process was further demonstrated using alkali metal triethyl borohydride to intercalate 2H WS 2 and produced the desired 2M phase. This novel synthetic method has broad implications for discovering metastable phases in other TMD families and layered materials. Furthermore, separation of the intercalation and phase transition also has the potential to allow for large-scale synthesis of this technologically important phase with greater control over each step of the reaction.

36 MATERIALS SCIENCE↗