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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interfacial Hydrophilicity Controls Mineral Transformation Outcomes for Enstatite and Amorphous MgSiO 3

Subsurface injection of carbon dioxide (CO 2 ) into mafic-ultramafic rocks for permanent storage via mineralization is being studied to reduce emissions. Here, we investigated the carbonation products of enstatite (MgSiO 3 ) to assess its efficiency in sequestering CO 2 for safe and permanent storage as carbonate minerals. This was accomplished by conducting variable temperature carbonation reactions with samples of differing crystallinities and surface chemistries. Reaction progress was monitored utilizing in situ X-ray diffraction, and the presence of carbonate products was confirmed using additional techniques, such as thermogravimetric analysis coupled with mass spectrometry and scanning electron microscopy with energy dispersive spectrometry. Our results show that crystalline enstatite produces small amounts of the anhydrous form of MgCO 3 (magnesite), while amorphous MgSiO 3 , which was used to simulate mafic glass, more readily converts to the hydrated/hydroxylated hydromagnesite [Mg 5 (CO 3 ) 4 (OH) 2 ·4H 2 O]. These results, supplemented with dynamic vapor sorption experiments, suggest that surface properties play a significant role in the pathway and degree of carbonation. These developments concerning the reactivity of CO 2 with reactive mafic phases will help further our understanding of the reactivity of these mafic-ultramafic minerals with implications for permanent carbon storage and other subsurface engineering scenarios involving reactive reservoirs.

basalt↗
DOE OSTI2024

Tailoring Interface Energies via Phosphonic Acids to Grow and Stabilize Cubic FAPbI 3 Deposited by Thermal Evaporation

Coevaporation of formamidinium lead iodide (FAPbI 3 ) is a promising route for the fabrication of highly efficient and scalable optoelectronic devices, such as perovskite solar cells. However, it poses experimental challenges in achieving stoichiometric FAPbI 3 films with a cubic structure (α-FAPbI 3 ). In this work, we show that undesired hexagonal phases of both PbI 2 and FAPbI 3 form during thermal evaporation, including the well-known 2H-FAPbI 3 , which are detrimental for optoelectronic performance. We demonstrate the growth of α-FAPbI 3 at room temperature via thermal evaporation by depositing phosphonic acids (PAc) on substrates and subsequently coevaporating PbI 2 and formamidinium iodide. We use density-functional theory to develop a theoretical model to understand the relative growth energetics of the α and 2H phases of FAPbI 3 for different molecular interactions. Experiments and theory show that the presence of PAc molecules stabilizes the formation of α-FAPbI 3 in thin films when excess molecules are available to migrate during growth. This migration of molecules facilitates the continued presence of adsorbed organic precursors at the free surface throughout the evaporation, which lowers the growth energy of the α-FAPbI 3 phase. Our theoretical analyses of PAc molecule–molecule interactions show that ligands can form hydrogen bonding to reduce the migration rate of the molecules through the deposited film, limiting the effects on the crystal structure stabilization. Our results also show that the phase stabilization with molecules that migrate is long-lasting and resistant to moist air. These findings enable reliable formation and processing of α-FAPbI 3 films via vapor deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Magnetic order in the van der Waals magnet VCl 3

Here, we investigated the structural and magnetic properties of single-crystalline VCl 3 , a newly synthesized member of the vanadium trihalide family. High-quality single crystals were grown by the chemical vapor transport method, and their behavior was characterized using neutron diffraction and thermodynamic measurements. We show that VCl 3 crystallizes in the BiI 3 -type structure at room temperature and undergoes a structural phase transition at 𝑇 𝑆 = 103.7⁢(5)⁢K that lowers the lattice symmetry, followed by a zigzag antiferromagnetic order with a propagation vector 𝑘 = (0,0.5,1) below 𝑇 𝑁 = 21.8⁢(1)⁢K. Neutron diffraction experiments indicate that the ordered moments are canted by approximately 21° away from the 𝑐 axis toward the 𝑎 axis, yielding a total moment of approximately 1.09⁢(2) ⁢𝜇 B /V 3+ . Field-dependent magnetization along the 𝑐 axis exhibits a half magnetization plateau, indicative of a field-stabilized fractional state. These results establish VCl 3 as a new platform for exploring structural transitions, anisotropic magnetism, and field-induced phases in vanadium-based honeycomb magnets.

Kao, Zeyu [Fudan Univ., Shanghai (China)]↗
DOE OSTI2025

Synthetic Pathways to gamma-Graphyne and Related Allotropes of Carbon

Graphynes, two-dimensional carbon lattices combining sp 1 and sp 2 hybridized atoms, were predicted theoretically more than three decades ago, but few structures have been realized to date. These carbons are believed to possess remarkable mechanical and electronic properties, including high charge carrier mobilities comparable to those in graphene (10 4 to 10 5 cm 2 V -1 s -1 ). Unlike graphene, certain graphynes are predicted to be intrinsic semiconductors. Among these intriguing structures, γ-graphyne stands out as the structurally simplest and most symmetric sp 1 /sp 2 lattice. γ-Graphyne was first theorized in 1987. In contrast with graphene, γ-graphyne will be a semiconductor with a small band gap suitable for fabrication of electronic devices. This solves one of the fundamental problems of carbon-based electronics, the necessity for inducing a band gap in graphene. γ-Graphyne has the potential to form the basis for the next generation of carbon-based electronics operating at speeds unattainable by traditional silicon chips. Unlike silicon, γ-graphyne is a direct band gap semiconductor, and it will feature exceptional strength comparable to that of other 2D carbon allotropes. Such combination of properties may enable a new generation of highly efficient, ultra-light and flexible solar cells. Despite being a potentially “magical” material, γ-graphyne remained synthetically elusive for over three decades. The primary goals of this project were: (1) Synthesis of bulk γ-graphyne phases through solution-phase 2D polymerizations; (2) Experimental exploration of the physical and chemical properties of γ-graphyne; and (3) Mechanistic and theoretical studies of the novel chemical transformations developed in Goal 1. Common pyrolytic and vapor-deposition methodologies used for the synthesis of graphitic allotropes are unsuitable for graphyne and other sp 1 -contaning structures, as acetylenes readily convert to graphene and amorphous carbon at high temperatures. In contrast, this proposal is based on solution-based 2D polymerization. The major advantages of this approach over the traditional high temperature techniques are the potential to adjust the structure of the material with atomic precision, and the possibility of using structurally complex and relatively fragile repeat units. The outcomes of this research can revolutionize carbon nanotechnology, expanding the field’s structural toolbox beyond primarily graphitic and benzenoid structures. Understanding the chemistry of sp 1 carbon allotropes can lead to entirely new classes of structures with unique properties, including graphyne ribbons, nanotubes, quantum dots, and heterostructures with other 2D materials. Furthermore, the development of reliable and robust synthetic pathways towards periodic covalent molecular sheets with atomically precise structures shall have a profound impact on chemistry and materials science.

2D polymerization↗
DOE OSTI2025

Experimental Investigation of Vapor Formation in Liquid CO2 Flow Through a Converging-Diverging Nozzle

Carbon dioxide is an attractive working fluid for many cycles, including for pumped thermal energy storage (PTES). A challenge with some proposed sCO2 PTES cycles is the operation of sCO2 machinery outside the typical bounds of experience, with local phase change from the liquid state being particularly unknown. Presently, there is insufficient data in the literature regarding multiphase CO2 to adequately design a multiphase-tolerant turbine, so generation of foundational data is required. This experimental study investigates the flow characteristics of sub-sonic liquid CO2 undergoing expansion and phase change in a converging-diverging nozzle. The nozzle is instrumented to measure static pressure, unsteady pressure, temperature, and density. The static pressure transducers are located at 27 axial locations to accurately characterize the pressure profile in the nozzle. High-accuracy RTDs are located at the entrance and exit of the nozzle, and three dynamic pressure transducers are strategically located to capture any unsteady phenomena. During testing, values of mass flow and nozzle inlet pressure are swept to vary the pressure drop and fluid properties. The measured total pressure drop in the nozzle is compared to a homogenous model and the Lockhart-Martinelli correlation method, with the latter predicting loss quite closely. The resulting data set is valuable for validating multiphase numerical models in a simple geometry before implementation of these models in turbomachinery design.

25 ENERGY STORAGE↗
DOE OSTI2025

Raman Laser-Induced Structural Modification in CVD-Grown Monolayer MoS 2 for Multi-Purposed Nanofabrication

Molybdenum disulfide (MoS 2 ) has been extensively explored to be utilized as an electronic material in a variety of device applications. In particular, the tunability of MoS 2 enhances its electrical properties making it an intriguing candidate for field-effect transistors (FETs), while also extending beyond electrical properties to structural phase engineering. Laser-induced modifications, particularly with Raman lasers, offer a straightforward method to modulate materials via thermal processes with precise patterning control and energy-level flexibility. However, most studies on the modification of MoS 2 have focused on multilayered structures or have been conducted under low-power laser conditions, leaving the feasibility of structural modifications in monolayer MoS 2 elusive. In this study, we fundamentally elucidated the effects of high-power Raman laser irradiation on the surface of chemical vapor deposition (CVD)-grown monolayer MoS 2 under ambient conditions and uncovered the underlying mechanisms of laser-induced modifications by applying intense photon energy with highly interactive reactions. Our results revealed both etching and deposition phenomena in two discernible regions, and it can be demonstrated by intensity regimes based on the spatial distribution of laser irradiance within the laser-irradiated spot. Furthermore, phase transition was found to be inhibited due to the promoted oxidation and the deposition of hydrogenated amorphous carbon (a-C:H), and p-type doping was observed, likely occurring in the region beneath the a-C:H deposition as substitutional doping on the 2H phase of MoS 2 . To compare the thermal effects, MoS 2 modifications were further analyzed using simplified heat transfer estimations. In conclusion, these findings deepen our understanding of how Raman laser irradiation modifies MoS 2 under ambient conditions, providing guidelines for optimizing its modification processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Resonant Soft X-ray Scattering Reveals Hierarchical Structure in a Multicomponent Vapor-Deposited Glass

Multiphase vapor-deposited glasses are an important class of materials for organic electronics, particularly organic photovoltaics and thermoelectrics. These blends are frequently regarded as molecular alloys and there have been few studies of their structure at nanometer scales. Here, in this work, we show that a codeposited system of TPD (N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine) and DO37 (disperse orange 37), two small molecule glass-formers, separates into amorphous, compositionally distinct phases with a domain size and spacing ca. 10s of nanometers that depends on substrate temperature during deposition. Domains rich in one of the two components become larger and more pure at higher deposition temperatures. We use resonant soft X-ray scattering (RSoXS) complemented with atomic force microscopy (AFM) and photoinduced force microscopy to measure the phase separation, topography, and purity of the deposited films. A forward-simulation approach to RSoXS analysis, the National Institute of Standards and Technology RSoXS Simulation Suite (NIST RSoXS simulation suite), is used with models developed from AFM images to evaluate the energy dependence of scattering across multiple length scales and interpret the RSoXS with respect to structure within the films. We find that the RSoXS is sensitive to a length scale of phase separation buried within the film that is consistent with the surface composition profile, and correlates to the topography to an extent that depends on substrate temperature. We demonstrate that vacuum scattering, which is often ignored in RSoXS analysis, contributes significantly to the features and energy dependence of the RSoXS pattern, and then illustrate how to properly account for vacuum scattering to analyze films with significant roughness. We then use this analysis framework to understand structure development mechanisms that occur during vapor deposition of a TPD-DO37 codeposited glass with results that outline paths to tune morphology in multicomponent materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Phase Transformation and Water Adsorption Behavior of As‐Deposited and Annealed Ru Metal Thin Films Prepared by Atomic Layer Deposition

ABSTRACT Surfaces play a central role in catalytic processes, and understanding the transformation of ruthenium metal into ruthenium oxide during annealing is essential for tailoring functional catalytic interfaces. In this study, we systematically investigate ≈22 nm thick Ru metal films deposited by atomic layer deposition (ALD) at 300°C, focusing on their chemical composition, structural evolution, and surface hydration behavior following post‐deposition annealing in air from 400 to 600°C. Lab‐based and synchrotron X‐ray photoelectron spectroscopy (XPS) reveal a gradual conversion from metallic Ru to fully oxidized Ru 4+ with increasing annealing temperature, accompanied by a corresponding increase in lattice oxygen. X‐ray diffraction (XRD) shows amorphous Ru oxide phases at 400°C and 500°C that evolve into crystalline RuO 2 at 600°C, while atomic force microscopy (AFM) indicates enhanced grain growth and surface roughening upon annealing. Ambient‐pressure XPS (AP‐XPS) under controlled H 2 O vapor environments (1–17 Torr) demonstrates that samples annealed at 400°C and 500°C exhibit initially high hydroxyl coverage that decreases with increasing water vapor pressure, concurrent with a rise in molecular H 2 O adsorption. In contrast, the crystalline RuO 2 surface formed at 600°C maintains stable hydroxylation and supports increased water uptake. Overall, this work provides fundamental insight into Ru oxide–H 2 O interactions and establishes design principles for engineering oxide surfaces optimized for electrocatalytic applications.

APXPS↗
DOE OSTI2026

Sub-melt nanosecond pulsed-laser induced densification and strain-field relaxation in single-crystal diamond

Dislocations and polishing-induced defect networks in synthetic diamond introduce local strain fields and broaden Raman features, limiting performance in optical, thermal, and electronic applications. Laser annealing is emerging as a promising approach to repair surface and near-surface defects in diamond without entering the melt regime, yet surface densification, defect-state modification, and associated structural changes have not been well quantified. In this work, we show that sub-melt nanosecond pulsed-laser annealing (PLA) induces near-surface densification and defect-mediated strain relaxation in single-crystal Chemical Vapor Deposition (CVD) diamond. Single- and two-pulse PLA were applied, and structural evolution was quantified using co-registered ISO 25,178 white-light interferometry, depth-resolved Raman spectroscopy, and cross-sectional STEM with geometric phase analysis (GPA). Across a 5 × 6 grid (n = 30), responsive regions exhibit large reductions in local slope (Sdq 45–65%), developed area (Sdr 60–90%), height spread (Sp, Sz 30–65%), void volume (Vv 57–60%), and roughness amplitude (Sa, Sq 48–57%), consistent with densification of ∼4–6.5 nm. Raman profiling shows narrowing of the diamond line and improved spectral uniformity to depths of ∼2–3 μm. Given that the Raman probing depth significantly exceeds the densified layer thickness, this response is interpreted as consistent with long-range strain-field redistribution originating from the near-surface region. STEM-GPA strain maps further support this interpretation, showing smoother strain fields, suppressed hotspots, and redistribution of localized strain concentrations following PLA. These results are consistent with defect-mediated strain relaxation and densification-driven modification of the near-surface energy state. The approach provides a scalable pathway for improving near-surface structural quality in diamond relevant to electronic, photonic, and quantum applications.

Areal surface metrology (ISO 25,178)↗
DOE OSTI2024

Superconductivity in WBe 2

WBe 2 , which occurs in space group 194, with hexagonal symmetry P6 3 /mmc, is prepared by arc-melting at temperatures above 2200 C, where Be vapor loss is significant. This study is motivated by recent work on MoB 2 and WB 2 , both superconductors (T c =32 and 17 K respectively) under high (∼70 GPa) pressure. In order to avoid the known Be-rich superconducting phases (WBe 13 and WBe 22 ) in the complex phase diagram, both known to be superconducting at 4.1 K, the sample was prepared with a slight (∼5 %) excess of W. The resultant sample, prepared using high purity (99.999 %) Be, is essentially single phase WBe 2 , with some spread in its superconducting properties due to the known homogeneity range. (WBe 2 forms in space group 194 between approximately W 1.02 Be 1.98 and W 0.88 Be 2.12 .) Characterization was carried out with x-ray diffraction, electrical resistivity, ρ, in zero and applied magnetic fields, and specific heat. The resistivity in zero and applied fields and specific heat data indicate that our sample of WBe 2 is a bulk superconductor at ambient pressure with a T c onset in ρ at 1.05 K, and T c (ρ→0) at ∼0.86 K. Furthermore, there is no signature of superconductivity in ρ at 4.1 K, indicating successful avoidance of WBe 13 and WBe 22 . The ρ data in field indicate an upper critical field of approximately 400 gauss.

Electrical transport↗
DOE OSTI2025

Coupled THM modeling of bentonite heating and hydration in tank tests with a new temperature-dependent water retention model

This study presents a coupled thermo-hydro-mechanical (THM) model for simulating the heating and hydration behavior of bentonite, a buffer material in deep geological repositories (DGRs). The model incorporates a new temperature-dependent soil water retention curve which captures the thermal-induced shift in water retention behavior. It also distinguishes between liquid and gas permeability, modeling intrinsic gas permeability as a function of accessible porosity to improve vapor transport and desaturation predictions. The model was validated against two large-scale tank tests, demonstrating good agreement with measured temperature, relative humidity, and water inflow data. It revealed a complex porosity evolution driven by thermal expansion, vapor movement, vapor condensation, and hydration-induced swelling during heating and hydration processes. The simulation results also suggest that the permeability of the hydration layer plays a critical role in controlling water intake. Clogging of this layer can significantly reduce the volume of water inflow during the hydration phase. Furthermore, while the model effectively captures key THM behavior, further development of the mechanical constitutive law is required to account for possible thermo-elasto-plastic volume changes and microstructural effects. Overall, the model provides a robust tool for evaluating the evolution of bentonite-based barrier material in DGRs.

Guo, Guanlong [Lawrence Berkeley National Laborato↗
DOE OSTI2025

Operando XPS in reactive plasmas: The importance of the wall reactions

In this article, advancements in differential pumping and electron optics over the past few decades have enabled x-ray photoelectron spectroscopy (XPS) measurements at (near-)ambient pressures, bridging the pressure gap for characterizing realistic sample chemistries. Recently, we have demonstrated the capabilities of an ambient pressure XPS setup for in situ plasma environment measurements, allowing plasma-surface interactions to be studied in operando rather than using the traditional before-and-after analysis approach. This new “plasma-XPS” technique facilitates the identification of reaction intermediates critical for understanding plasma-assisted surface processes relevant to semiconductor nanomanufacturing, such as physical vapor deposition, etching, atomic layer deposition, and many other plasma applications. In this paper, we apply the plasma-XPS approach to monitor real-time surface chemical changes on a model Ag(111) single crystal exposed to oxidizing and reducing plasmas. We correlate surface-sensitive data with concurrent gas-phase XPS measurements and residual gas mass-spectrum analysis of species generated during plasma exposure, highlighting the significant role of plasma-induced chamber wall reactions. Ultimately, we demonstrate that plasma-XPS provides comprehensive insights into both surface and gas-phase chemistry, establishing it as a versatile and dynamic characterization tool with broad applications in microelectronics research. Finally, we outline potential enhancements and future metrology directions to advance plasma-XPS investigations further.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ferroelectricity in Atomic Layer Deposited Wurtzite Zinc Magnesium Oxide Zn 1– x Mg x O

Conformal deposition of wurtzite ferroelectrics, which is needed for their use in scaled nonvolatile memories, is challenging using current physical vapor deposition techniques. To overcome the conformality barrier, this work demonstrates ferroelectricity in wurtzite Zn 1− x Mg x O thin films prepared by plasma-enhanced atomic layer deposition, which is a non-line-of-sight deposition method. Films ranging in composition from x = 0.00 to x = 0.58 are predominantly wurtzite phase and exhibit a (0001)-texture. Increasing the magnesium content decreases the c/a ratio, increases the optical bandgap energy, increases the piezoelectric response, and enables polarization reversal. Clear polarization switching is demonstrated in 50 nm thick Zn 1− x Mg x O films by piezoresponse force microscopy in compositions containing x = 0.46 and x = 0.58.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Persistent Hot-Spot Mix in Cryogenic Direct-Drive Fusion Experiments

We show that an x-ray emission signature associated with acceleration phase mass injection correlates with poor experimental hot-spot convergence and a reduced neutron production relative to expectations. It is shown that with increased target mass as well as with higher-design adiabats, this signature is reduced, whereas with increased debris on the target the signature is increased. Here, we estimate that the vapor region in typical best designs may have up to 2x the assumed hydrogen mass at the start of deceleration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Thermal-hydraulic Performance of Emerging Low GWP Refrigerant Mixture under Flow Boiling in Brazed Plate Heat Exchangers

The hydrofluorocarbon (HFC) refrigerants used in the current refrigeration systems are facing a phase-down due to their higher greenhouse effect resulting in global warming, and thus HVAC&R industry has undergone a transition to low Global Warming Potential (GWP) refrigerants. Refrigerant mixtures are attractive alternatives since their composition can be tailored to comply with environmental regulations while preserving favorable thermophysical properties. However, the new low-GWP zeotropic mixture refrigerants have two or more components with different saturation temperatures at the same pressure level, known as temperature glide, which can cause the degradation of the overall heat transfer performance. The brazed plate heat exchangers (BPHX) provide excellent heat transfer performance due to a compact design and are used in several air-conditioning and refrigeration applications. In this study, flow boiling heat transfer and the associated pressure drop of the refrigerant mixture in a vertical BPHX were experimentally investigated. The single-phase water-to-water experiments were conducted in the tested heat exchanger with a counter-flow configuration. The flow boiling experiments charged with R-134a and R-454C were then performed in a pumped refrigerant loop to evaluate its thermal-hydraulic performance. Furthermore, parametric studies of various heat fluxes, mass fluxes, vapor qualities, and saturation temperatures were also conducted.

Yang, Cheng-Min↗
DOE OSTI2024

Corrosion characteristics of silicon carbide fiber-reinforced composites in beryllium-bearing molten fluoride salt

Corrosion of SiC-fiber reinforced SiC matrix composites in 2LiF-BeF 2 molten salt was examined following static molten salt exposure for 1000 h at 650 and 750 °C. Composites were fabricated with either Tyranno SA3 or Hi-Nicalon type-S fibers and a chemical vapor infiltration SiC matrix. Both composites showed minimal weight loss after salt exposure and maintained shape. Corrosion was characterized by comprehensive electron microscopy and Raman spectroscopy. In conclusion, based on the results of experimental and thermodynamic analysis, a corrosion mechanism for SiC/SiC is proposed where both the salt and SiC materials play a key role in the phase stability of the composite.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measuring Solvation Interactions of Deep Eutectic Solvents Formed by Metal Chlorides and an Imidazolium Salt by Inverse Gas Chromatography

Deep eutectic solvents (DESs) represent a class of solvents that offer a number of advantages including minimal toxicity, affordability, low vapor pressure, and simple, environmentally friendly preparation methods. They have found utility in areas, such as gas absorption, metal plating, and extractions. However, the relationship between their solvation properties and chemical composition remains poorly understood. In this study, a broad range of Type I DESs composed of metal chlorides and an imidazolium salt were prepared, employed as gas chromatographic stationary phases, and characterized using the Abraham solvation parameter model by inverse gas chromatography. The Abraham solvation parameter model allows for the study of DES solvation properties and the effects of varying structural components on system constants using a linear-free energy relationship. The DESs were investigated by systematically varying their composition, including the type of metal chloride and the molar ratio between the metal chloride and the imidazolium salt. The results show that hydrogen bond acidity, hydrogen bond basicity, and dipolarity/polarizability interactions are strongly influenced by the type of metal chloride within the DES and the ratio of metal chloride to imidazolium salt in the eutectic mixture. Furthermore, a column pretreatment procedure is presented that enables the effective coating of highly polar DESs onto open tubular capillary gas chromatography columns.

deep eutectic solvent↗