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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Separation of K + and Bi 3+ displacements in a Pb-free, monoclinic piezoelectric at the morphotropic phase boundary

The best piezoelectric properties of any perovskite oxide known are found in the solid solution of the relaxor Pb (Mg 1/3 Nb 2/3 )O 3 and ferroelectric PbTiO 3 . Despite its impressive properties, this system has limited analogy. We present the compositional exploration of the Pb-free analogue (1-x)(K 1/2 Bi 1/2 )(Mg 1/3 Nb 2/3 )O 3 -x(K 1/2 Bi 1/2 )TiO 3 (KBMN-KBT). We locate the morphotropic phase boundary between x = 0.86 and 0.88 changing from Cm to Pm symmetry and the optimally performing composition at x = 0.88. We report a piezoelectric figure of merit (d 33 *) of 192 pm V —1 from strain measurements. Diffraction methods reveal disordered displacements of K + and Bi 3+ which persist from the KBMN endmember through multiple changes in symmetry. Rearrangement of the Bi 3+ displacements along the uncommon [011] c direction drives the physical response. Ferroelectric, dielectric, and piezoresponse force microscopy are used to study the progression of physical properties through the MPB and attribute the mechanism to a polarization rotation. Taking account for local, short-range, and average structural features yield a balanced perspective on the structure and properties of this system, isolating the driving force within this system to the Bi 3+ bonding configuration. This work yields a strong analogy to the Pb-based analogue, and provides strategies for further optimization.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Response of the thermosphere and ionosphere to geomagnetic storms

Four numerical simulations have been performed, at equinox, using a coupled thermosphere-ionosphere model, to illustrate the response of the upper atmosphere to geomagnetic storms. The storms are characterized by an increase in magnetospheric energy input at high latitude for a 12-hour period; each storm commences at a different universal time (UT). The initial response at high latitude is that Joule heating raises the temperature of the upper thermosphere and ion drag drives high-velocity neutral winds. The heat source drives a global wind surge, from both polar regions, which propagates to low latitudes and into the opposite hemisphere. The surge has the character of a large-scale gravity wave with a phase speed of about 600 m/s. Behind the surge a global circulation of magnitude 100 m/s is established at middle latitudes, indicating that the wave and the onset of global circulation are manifestations of the same phenomena. A dominant feature of the response is the penetration of the surge into the opposite hemisphere where it drives poleward winds for a few hours. The global wind surge has a preference for the night sector and for the longitude of the magnetic pole and therefore depends on the UT start time of the storm. A second phase of the meridional circulation develops after the wave interaction but is also restricted, in this case by the buildup of zonal winds via the Coriolis interaction. Conservation of angular momentum may limit the buildup of zonal wind in extreme cases. The divergent wind field drives upwelling and composition change on both height and pressure surfaces. The composition bulge responds to both the background and the storm-induced horizontal winds; it does not simply rotate with Earth. During the storm the disturbance wind modulates the location of the bulge; during the recovery the background winds induce a diurnal variation in its position. Equatorward winds in sunlight produce positive ionospheric changes during the main driving phase of the storm. Negative ionospheric phases are caused by increases of molecular nitrogen in regions of sunlight, the strength of which depends on longitude and the local time of the sector during the storm input. Regions of positive phase in the ionosphere persist in the recovery period due to decreases in mean molecular mass in regions of previous downwelling. Ion density changes, expressed as a ratio of disturbed to quiet values, exhibit a diurnal variation that is driven by the location of the composition bulge; this variation explains the ac component of the local time variation of the observed negative storm phase.

Fuller-Rowell, T. J.↗
DOE OSTI2024

Cooling Mixed A-Site Halide Perovskites: Impact of Temperature on Optical and Structural Properties

The widespread utilization of perovskite-based photovoltaics requires probing both the structural and optical properties under extreme operating conditions to gain a holistic understanding of the material behavior under stressors. Here, in this study, we investigate the temperature-dependent behavior of mixed A-site cation lead triiodide perovskite thin films (85% methylammonium and 15% formamidinium) in the range from 300 to 20 K. Through a combination of optical and structural techniques, we find that the tetragonal-to-orthorhombic phase transition occurs at similar to 110 K for this perovskite composition, as indicated by the change in the diffraction pattern. With decreasing temperature, the quantum yield increases with a concurrent elongation of the carrier lifetimes, indicating suppression of nonradiative recombination pathways. Interestingly, in contrast to single A-site cation perovskites, an additional optical transition appears in the absorption spectrum when the phase transition is approached, which is also reflected in the emission spectrum. We propose that the splitting of the optical absorption and emission is due to local segregation of the mixed cation perovskite during the phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Formation of a Secondary Phase in Thermally Evaporated MAPbI 3 and Its Effects on Solar Cell Performance

Thermal evaporation is a promising deposition technique to scale up perovskite solar cells (PSCs) to large areas, but the lack of understanding of the mechanisms that lead to high-quality evaporated methylammonium lead triiodide (MAPbI 3 ) films gives rise to devices with efficiencies lower than those obtained by spin coating. Here this work investigates the crystalline properties of MAPbI 3 deposited by the thermal coevaporation of PbI 2 and MAI, where the MAI evaporation rate is controlled by setting different temperatures for the MAI source and the PbI 2 deposition rate is controlled with a quartz crystal microbalance (QCM). Using grazing incident wide-angle X-ray scattering (GIWAXS) and X-ray diffraction (XRD), we identify the formation of a secondary orthorhombic phase (with a Pnma space group) that appears at MAI source temperatures below 155 °C. With synchrotron-based X-ray fluorescence (XRF) microscopy, we show that the changes in crystalline phases are not necessarily due to changes in stoichiometry. The films show a stochiometric composition when the MAI source is heated between 140 to 155 °C, and the samples become slightly MAI rich at 165 °C. Increasing the MAI temperature beyond 165 °C introduces an excess of MAI in the film, which promotes the formation of films with low crystallinity that contain low-dimensional perovskites. When they are incorporated in solar cells, the films deposited at 165 °C result in the champion power conversion efficiency, although the presence of a small amount of low-dimensional perovskite may lead to a lower open-circuit voltage. We hypothesize that the formation of secondary phases in evaporated films limits the performance of PSCs and that their formation can be suppressed by controlling the MAI source temperature, bringing the film toward a phase-pure tetragonal structure. Control of the phases during perovskite evaporation is therefore crucial to obtain high-performance solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Salt Hydrate Eutectic Thermal Energy Storage for Building Thermal Regulation (Final Technical Report)

Thermal energy storage is anticipated to play an important role in developing the power grid of the future - a power grid that meets increasing demands of users, is resistant to disruptions, but also allows for greater penetration of renewable resources. Specifically, thermal energy storage materials can be integrated into HVAC systems and building envelopes, where they can be used to shift power demands for building climate control from periods of peak demand to periods of low demand. Phase change materials (PCMs) are compelling as low-cost, high energy density thermal energy storage materials for building thermal management. However, there is a lack of high performance low-cost PCMs within the specific temperature ranges which would most effectively allow for power load shifting. Inorganic salt hydrates represent a promising class of PCMs, but their inherent limitations cause them to be currently unavailable for reliable building applications. The overarching goals of this research effort are to: 1) Discover low-cost, high volumetric density salt hydrate eutectic PCMs to store low-quality heat (10 to 40 °C); 2) Introduce a high thermal conductivity matrix to reduce the time constant for energy storage to ~0.1 to 1 hr, incorporate nucleation catalysts to decrease undercooling, and utilize microencapsulation and shape stabilization approaches, minimizing moisture loss/gain, mitigating phase separation, and maintaining stable melting behavior over the lifetime of the compounds; 3) Evaluate the impact these systems have on peak load shifting, and the potential for overall energy savings under different climatic scenarios and building configurations. These goals will be achieved by an integrated research program consisting of six cohesive research subtasks: 1) Materials discovery of eutectic salt hydrate PCMs by using computationally predicted thermodynamic equilibria, coupled with high-throughput experimental validation, 2) Rapid experimental screening of nucleation catalysts identified through robust computational databases, 3) Embedding salt hydrate PCM into a low cost and scalable high conductivity matrix, 4) Microencapsulation of salt hydrate microspheres using hybrid inorganic-polymer microencapsulation approach, 5) Shape stabilization by thermoreversible salt hydrate salogels, and 6) Analysis of end-use using thermal simulations, and characterization of mock-up energy storage finished components.

25 ENERGY STORAGE↗
DOE OSTI2024

Complete miscibility of immiscible elements at the nanometre scale

Understanding the mixing behaviour of elements in a multielement material is important to control its structure and property. When the size of a multielement material is decreased to the nanoscale, the miscibility of elements in the nanomaterial often changes from its bulk counterpart. However, there is a lack of comprehensive and quantitative experimental insight into this process. Here, in this study, we explored how the miscibility of Au and Rh evolves in nanoparticles of sizes varying from 4 to 1 nm and composition changing from 15% Au to 85% Au. We found that the two immiscible elements exhibit a phase-separation-to-alloy transition in nanoparticles with decreased size and become completely miscible in sub-2 nm particles across the entire compositional range. Quantitative electron microscopy analysis and theoretical calculations were used to show that the observed immiscibility-to-miscibility transition is dictated by particle size, composition and possible surface adsorbates present under the synthesis conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC–TaN Alloys

The sizes of the basins of attraction on the potential energy surface are helpful indicators in determining the experimental synthesizability of metastable phases. In principle, these basins can be controlled with changes in thermodynamic conditions such as composition, pressure, and surface energy. Herein, we use random structure sampling to computationally study how alloying smoothly perturbs basin of attraction sizes. The TaC 1-x N x pseudobinary is an ideal test system given the structural and polymorphic contrast of its parent compounds and their technological relevance as epitaxial substrates for Al 1-x Ga x N. While we find limited thermodynamic stability across all computationally observed phases, random structure sampling shows a significant composition region where the rocksalt basin dominates. As such, we predict the potential for the nonequilibrium synthesis of metastable rocksalt TaC 1-x N x alloys as substrates for Al 1-x Ga x N. At higher nitrogen concentrations, other low-energy metastable polymorphs emerge that continue to retain the hexagonal close packing suitable for III-N growth. Confidence in these trends was established through uncertainty quantification of the basin sizes and energy distributions; such analysis utilized the Beta and Dirichlet distributions. In conclusion, we also find (a) polymorph basin sizes can be rationalized in terms of energetic preferences for different coordination environments; and (b) basin sizes universally shrink with increasing nitrogen content, making the system more prone to amorphous growth.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Radiation Heat Transfer Modeling Improved for Phase-Change, Thermal Energy Storage Systems

Spacecraft solar dynamic power systems typically use high-temperature phase-change materials to efficiently store thermal energy for heat engine operation in orbital eclipse periods. Lithium fluoride salts are particularly well suited for this application because of their high heat of fusion, long-term stability, and appropriate melting point. Considerable attention has been focused on the development of thermal energy storage (TES) canisters that employ either pure lithium fluoride (LiF), with a melting point of 1121 K, or eutectic composition lithium-fluoride/calcium-difluoride (LiF-20CaF2), with a 1040 K melting point, as the phase-change material. Primary goals of TES canister development include maximizing the phase-change material melt fraction, minimizing the canister mass per unit of energy storage, and maximizing the phase-change material thermal charge/discharge rates within the limits posed by the container structure.

Kerslake, Thomas W.↗
NASA NTRS2022

Impact of Growth Phase, Pigment Adaptation, and Climate Change Conditions on the Cellular Pigment and Carbon Content of Fifty‐One Phytoplankton Isolates

Owing to their importance in aquatic ecosystems, the demand for models that estimate phytoplankton biomass and community composition in the global ocean has increased over the last decade. Moreover, the impacts of climate change, including elevated carbon dioxide (CO2), increased stratification, and warmer sea surface temperatures, will likely shape phytoplankton community composition in the global ocean. Chemotaxonomic methods are useful for modeling phytoplankton community composition from marker pigments normalized to chlorophyll a (Chl a). However, photosynthetic pigments, particularly Chl a, are sensitive to nutrient and light conditions. Cellular carbon is less sensitive, so using carbon biomass instead may provide an alternative approach. To this end, cellular pigment and carbon concentrations were measured in 51 strains of globally relevant, cultured phytoplankton. Pigment-to-Chl a and pigment-to-carbon ratios were computed for each strain. For 25 strains, measurements were taken during two growth phases. While some differences between growth phases were observed, they did not exceed within class differences. Multiple strains of Amphidinium carterae, Ditylum brightwellii and Heterosigma akashiwo were measured to determine whether time in culture influenced pigment and carbon composition. No appreciable trends in cellular pigment or carbon content were observed. Lastly, the potential impact of climate change conditions on the pigment ratios was assessed using a multistressor experiment that included increased mean light, temperature, and elevated pCO2 on three species: Thalassiosira oceanica, Ostreococcus lucimarinus, and Synechococcus. The largest differences were observed in the pigment-to-carbon ratios, while the marker pigments largely covaried with Chl a. The implications of these observations to chemotaxonomic applications are discussed.

Pigments↗
DOE OSTI2026

Phase Stability and Electrochemical Performance of La-Site-Doped Li6La3Zr0.5Nb0.5Ta0.5Hf0.5O12 High-Entropy Garnets

We investigate La-site substitution in the high-entropy garnet Li6La3Zr0.5Nb0.5Ta0.5Hf0.5O12 (LLZNTH) using Ba2+, Sr2+, and Sm3+ to elucidate how dopant governs phase stability, Li-site distribution, and electrochemical behavior. X-ray diffraction shows that Sr2+ is incorporated homogeneously into the garnet lattice, whereas the larger Ba2+ and smaller Sm3+ ions partially exceed the structural tolerance, generating secondary phases. Nevertheless, the Sm-doped composition (x = 0.05) exhibits the highest room-temperature ionic conductivity (2.7 × 10–4 S cm–1). Neutron powder diffraction reveals that Sm substitution drives a redistribution of Li+ from the tetrahedral 24 d sites into the higher-mobility 96 h positions, enhancing the connectivity of the three-dimensional Li-ion migration network. A Sm-doping series (x = 0.01–0.05) further shows that only sufficiently high Sm levels induce this redistribution, whereas lower concentrations retain Li arrangements similar to the undoped garnet. Critical current density measurements demonstrate that La-site dopants also influence interfacial stability against Li metal, underscoring a trade-off between bulk transport enhancement and mechanical robustness. Collectively, these findings reveal that in high-entropy garnets improved ionic conductivity can originate not only from phase-pure structures but also from targeted modification of the Li sublattice, even when accompanied by secondary phases, offering a compositional design principle for garnet electrolytes.

Li, Chang [Mechanical Engineering, School of Scien↗
DOE OSTI2024

Sulfur isotopes from the Paleoproterozoic Francevillian Basin record multigenerational pyrite formation, not depositional conditions

Bulk-rock sulfur isotope data from pyrite in the ~2.1 billion-year sedimentary rocks of the Francevillian Basin, Gabon, have underpinned ideas about initial oxygenation of Earth’s surface environments and eukaryote evolution. In this paper, we show, using micro-scale analytical methods, that the bulk sulfur isotope record represents progressive diagenetic modification. Our findings indicate no significant change in microbial sulfur cycling processes and seawater sulfate composition throughout that initial phase of atmosphere-ocean oxygenation of Paleoproterozoic time. This offers an alternative view of Earth system evolution during the transition from an anoxic to an oxic state and highlights the need for a judicious reappraisal of conceptual models using sulfur isotope data as primary depositional signals linked to global-scale biogeochemical processes.

58 GEOSCIENCES↗
DOE OSTI2022

Phase evolution and morphology in Cu-In-Ga sputtered precursors

The reaction of metallic precursors has become the primary method of industrial manufacturing for Cu(In,Ga)Se2. Commonly used Cu3Ga sputter targets have thus far dictated that the relative Ga composition of these precursors is Ga/(In+Ga) ≈ 0.25. Cu-In-Ga precursors are prepared with varying DC sputtering conditions and Ga compositions ranging from 0 ≤ Ga/(In+Ga) ≤ 0.75. The phase evolution and morphology of these precursors is characterized using x-ray diffraction (XRD) and scanning electron microscopy, including in situ annealing of precursors during XRD measurements. It is observed that the Ga composition of as-deposited precursors affects phase evolution with annealing. Consistent morphology changes were not observed with changing Ga, however, film morphology was controlled by adjusting In sputter conditions.

Lam, Isaac K. (ORCID:0000000198002765)↗
DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Revealing Coexisting Cu0–Cu+ Sites in Cu3N Nanoensembles for Selective CC Coupling of CO2 Under Low Overpotential

To address a long-existing debate on what copper species are responsible for efficient CC coupling, especially ethanol formation, in electrochemical CO2 reduction reaction, herein, a comprehensive study using Cu3N nanocubes with a uniform size and shape, alongside a single crystalline phase is reported. The Cu3N nanoensemble electrode has a remarkable Faradaic efficiency (FE) of 64% for ethanol production at a relatively low potential of -0.6 V versus reversible hydrogen electrode. Through in-operando X-ray absorption spectroscopy study, a dynamic phase evolution that directly correlates with changes in FE across varying applied potentials is observed. Notably, the nanoensemble with a composition of ≈71% Cu+ and 29% Cu0 is identified as being selective for ethanol formation at the low overpotential. Conversely, a predominantly metallic Cu phase formed at potentials more negative than -0.6 V favors the hydrogen evolution reaction. Density functional theory calculations at the Cu3N-Cu interface substantiate that the coexistence of Cu0-Cu+ not only energetically favors the ethanol reaction pathway but also destabilizes the intermediates for ethylene pathway.

*CH-CHO as an intermediate for ethanol production↗
NASA NTRS1992

Thermodynamics, Solubility, and Diffusivity of Oxygen in Titanium and Ti-Al Alloys

Titanium aluminides and titanium aluminide-based composites are attractive candidate materials for high-temperature structural applications. As these materials may be exposed to oxidizing environments durine their use at elevated temperatures, it is essential that they possess a good oxidation resistance. Previous studies have shown that the oxidation resistance of Al-rich alloys in the Ti-Al system is superior to that of the Ti-rich alloys. The scales formed on the surface of the Al-rich and Ti-rich alloys have been reported to be predominantly Al2O3 and TiO2, respectively. Since the relative stabilities of the oxides of Al and Ti at various temperatures and oxygen pressures can be assessed from their thermodynamic data, it is possible, With the help of thermodynamic calculations, to determine the compositions of the alloys which would form scales of Al2O3, TiO(x) or a ternary oxide such as TiAl2O5 during oxidation at a given temperature. The thermodynamic calculations require reliable activity data for the Ti-Al system. These data have not been determined for the entire composition and temperature range of interest. Using the data available in the literature, recently performed thermodynamic calculations and concluded that the stable oxide changed from TiO to Al2O3 in the existence region of the tial phase. In the case of titanium aluminide-based composites, another major concern is the mutual chemical compatibility of the matrix material with the reinforcement phase. Fibers of SiC, TiB2 and Al2O3 are currently being investigated for reinforcement of titanium aluminide matrices.

Mehrotra, Gopal M.↗
NASA NTRS1990

Plasticity analysis of fibrous composite laminates under thermomechanical loads

Elastic-plastic behavior of fibrous composite laminates is analyzed for coupled in-plane mechanical loads and uniform thermal changes. Constitutive equations of the individual fibrous layers are derived from a vanishing fiber diameter model that represents the essential axial constraint between the phases. This permits derivation of closed form equations for the overall yield condition, stress concentration factors, and instantaneous compliance. Thermoelastic properties of the phases and yield stress of the matrix phase are functions of temperature. The effect of the model assumptions on the predicted behavior of composite laminates is examined by comparing the calculated response under cyclic thermal changes to available theoretical results and experimental measurements.

Bahei-El-din, Yehia A.↗
NASA NTRS1982

Mechanisms of devitrification of grain boundary glassy phases in Si3N4 materials

Changes in the grain boundary (g.b.) phases of Si3N4 are analyzed, the effects of composition and thermal history on devitrification of the g.b. phases are determined, devitrification of the g.b. phases of Si3N are related to mechanical behavior and oxidation sensitivity of the material. The phase relationships that occur within the grain boundaries of Si3N4 containing various densification aids are reviewed. Comparisons of the effects of MgO, Y2O3, CeO2, and Y2O3 + AL2O3 are made in terms of the phase equilibria of the Si3N4 + SiO2 + additive compositional system. Two new equilibrium phase diagrams for the Si3N4-SiO2 and Y2O3 and Si3N4-SiO2-Ce2O3 systems are preented. The effects of Y2O3 vs CeO2 densification aids on the fracture surfaces of Si3N4 are compared. Auger electron spectroscopy shows that both oxides are concentrated within the fracture surface. Scanning electron microscopy shows evidence that Si3N4 with CeO2 formed an intergranular structure of fine grained oxynitride reaction products, as predicted by phase quilibria, whereas the Y2O3 containing sample shows evidence of an intergranular glassy phase.

Hench, L. L.↗