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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Thickness-Dependent Thermal Conductivity and Phonon Mean Free Path Distribution in Single-Crystalline Barium Titanate

Nanosized perovskite ferroelectrics are widely employed in several electromechanical, photonics, and thermoelectric applications. Scaling of ferroelectric materials entails a severe reduction in the lattice (phonon) thermal conductivity, particularly at sub-100 nm length scales. Such thermal conductivity reduction can be accurately predicted using the information of phonon mean free path (MFP) distribution. The current understanding of phonon MFP distribution in perovskite ferroelectrics is still inconclusive despite the critical thermal management implications. Here, high-quality single-crystalline barium titanate (BTO) thin films, a representative perovskite ferroelectric material, are grown at several thicknesses. Using experimental thermal conductivity measurements and first-principles based modeling (including four-phonon scattering), the phonon MFP distribution is determined in BTO. The simulation results agree with the measured thickness-dependent thermal conductivity. The results show that the phonons with sub-100 nm MFP dominate the thermal transport in BTO, and phonons with MFP exceeding 10 nm contribute ≈35% to the total thermal conductivity, in significant contrast to previously published experimental results. The experimentally validated phonon MFP distribution is consistent with the theoretical predictions of other complex crystals with strong anharmonicity. This work paves the way for thermal management in nanostructured and ferroelectric-domain-engineered systems for oxide perovskite-based functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synergistic extraction of rare earth elements, actinium, americium, and barium with TTA and Pb resin from acetate buffer solutions

The uptake behavior of 88 Y, 140 Ba, 140 La, 141 Ce, 152 Eu, 228 Ac, and 241 Am was studied with batch uptake, kinetics and column studies in a synergistic extraction system with Pb resin and 2-thenoyltrifuoroacetone in acetate-ethanol solutions. The k' values are very high (>10,000) at near neutral pH (~5 to 6) for all of the radioisotopes studied. The kinetics are reasonably fast for column separations, though the uptake rate is dependent on the concentration of 2-thenoyltrifuoroacetone. Column studies were performed to demonstrate the separation of the trivalent actinides and lanthanides from barium and common fssion products ( 99 Mo, 103 Ru).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Ink-based laser powder bed fusion of barium titanate

Barium titanate (BTO) is a lead-free functional ceramic that is widely used in sensors, transducers, and actuators. The increasing demand for complex geometries and quick design iterations motivates the use of additive manufacturing techniques. Laser powder bed fusion (L-PBF) additive manufacturing technique enables the net-shape or near-net-shape fabrication of metals and alloys. Ceramic L-PBF remains challenging due to their high melting temperature. Here, to address this challenge, a nanoparticle ink feedstock was incorporated into the L-PBF process to allow low power melting of BTO. Key print parameters (i.e. laser power, scanning speed, and hatching spacing) were optimized to fabricate millimeter-scale BTO parts. The printed BTO samples possessed an inhomogeneous equiaxed-columnar-cellular microstructure. Semiconducting current-voltage behavior was observed in as-printed samples, which was attributed to the creation of oxygen vacancies. The piezoelectric d 33 coefficient was measured to be 4.6 pC/N.

Dielectrics↗
DOE OSTI2025

Effect of high scandium doping in barium zirconate on nickel diffusion and performance of proton-conducting solid oxide electrolyzer cells

Proton-conducting solid oxide electrolyzer cells (p-SOECs) are emerging but promising technologies for hydrogen production. However, due to the lack of a robust electrolyte, p-SOECs struggle simultaneously to display high performance, Faradaic efficiency, and durability. Motivated by its high proton concentrations and stability as a barium zirconate, we have investigated BaZr 0.6 Sc 0.4 O 3-δ (BZSc40) as a potential next-generation p-SOEC electrolyte. Here, we found elevated levels of NiO diffusion through BZSc40 electrolytes during high-temperature sintering, attributed to the large oxygen vacancy concentrations present in BZSc40, as revealed by first-principle computational results. Controlling NiO diffusion is critical, as it can facilitate densification and grain size growth, but it may also detrimentally impact performance by causing electronic leakage. By optimizing sintering temperature when fabricating BZSc40 cells, we successfully controlled NiO diffusion, achieving sufficient electrolyte densification along with high performance and Faradaic efficiency. BZSc40 cells reached −0.99 A/cm 2 at 1.3 V and 600 °C and exhibited enhanced durability with a 3.37 mV/kh degradation rate at −0.8 A/cm 2 over a 200-h testing period. BZSc40 electrolytes demonstrated superior performance over BaZr 0.8 Y 0.2 O 3-δ (BZY20). In addition to elevated current densities and grain sizes, BZSc40 cells achieved Faradaic efficiencies of 76 % compared to 54 % for BZY20 at −0.2 A/cm 2 and 600 °C. This work lays the foundation for BZSc40 as a potential electrolyte due to its advantages over BZY20 while demonstrating the significance of controlling NiO diffusion when fabricating p-SOECs.

Electrolyzer↗
DOE OSTI2022

Experimental Investigation of Barium Sources and Fluid–Rock Interaction in Unconventional Marcellus Shale Wells Using Ba Isotopes

Produced waters from unconventional Marcellus Shale gas wells have anomalously high barium (Ba) concentrations and yield some of the isotopically heaviest Ba measured to date. Experiments were conducted to constrain the source of Ba in these fluids and the controls on barite (BaSO 4 ) precipitation and dissolution in oil and gas wells. Experiments simulating the acidizing stage evaluated the solubility of pure barite and drilling mud in 2 M HCl at 80 °C for periods of 2, 6, and 48 h and resulted in <0.01% barite dissolution with no appreciable change in δ 138 Ba ( 138 Ba/ 134 Ba normalized to NIST standard 3104a). Static autoclave experiments conducted at 66 °C and 20.7 MPa with combinations of ground Marcellus Shale solids and/or barite-bearing drilling mud with synthetic low-Ba fracturing fluid resulted in decreased Ba concentrations in the fluid, with the largest decrease in the shale-only run. Fluid δ 138 Ba values increased by about 0.5‰ as Ba concentrations decreased, consistent with closed-system Rayleigh fractionation. Flow-through experiments in Marcellus Shale core conducted for 28 days resulted in effluent Ba concentrations an order of magnitude lower than the influent, while sulfate concentrations increased over time. Effluent δ 138 Ba values increased over the first 12 days and plateaued at about 1‰ higher than the influent. Modeling suggests a combination of the release of labile shale Ba and barite precipitation. This work indicates that the processes of Ba release from fluid–shale interactions and barite precipitation in fractures and the well bore, while capable of producing high δ 138 Ba fluids, are unlikely to generate fluids with high-Ba concentrations and δ 138 Ba values like those in Marcellus-produced waters. As a result, we find that the release of sulfate from shale pyrite oxidation rapidly catalyzes barite precipitation and that dissolution of drilling mud barite or natural barite in the shale is unlikely to be the major source of Ba in Marcellus-produced waters.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Fluorescence imaging of individual ions and molecules in pressurized noble gases for barium tagging in 136Xe

Abstract The imaging of individual Ba 2+ ions in high pressure xenon gas is one possible way to attain background-free sensitivity to neutrinoless double beta decay and hence establish the Majorana nature of the neutrino. In this paper we demonstrate selective single Ba 2+ ion imaging inside a high-pressure xenon gas environment. Ba 2+ ions chelated with molecular chemosensors are resolved at the gas-solid interface using a diffraction-limited imaging system with scan area of 1 × 1 cm 2 located inside 10 bar of xenon gas. This form of microscopy represents key ingredient in the development of barium tagging for neutrinoless double beta decay searches in 136 Xe. This also provides a new tool for studying the photophysics of fluorescent molecules and chemosensors at the solid-gas interface to enable bottom-up design of catalysts and sensors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Hydrostatic pressure mapping of barium titanate phase transitions with quenched FeRh

We report a pressure study of the metamagnetic/ferroelectric hybrid heterostructure of a quenched FeRh thin film (25nm) grown on single crystal barium titanate (BTO). It has been previously reported that when the BTO undergoes a crystal transition a massive magnetization and coercivity change is triggered in the highly strain sensitive quenched FeRh thin film. Therefore quenched FeRh makes for an ideal probe for mapping a materials structural phase transitions. In this work we demonstrate this effect as a function of both temperature and hydrostatic pressure. As a result, we present the pressure dependence of the hybrid material which aligns identically with the BTO substrates pressure dependence reported in literature. The concept of combining a structural phase transitional (SPT) material with a magnetostrictive magnetic metal has been shown with vanadium oxides and our findings here prove that this methodology can be extended to strain sensitive metamagnetic materials systems in thin film, and possibly in bulk, heterostructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Uncovering the hydride ion diffusion pathway in barium hydride via neutron spectroscopy

Solid state materials possessing the ability for fast ionic diffusion of hydrogen have immense appeal for a wide range of energy-related applications. Ionic hydrogen transport research is dominated by proton conductors, but recently a few examples of hydride ion conductors have been observed as well. Barium hydride, BaH 2 , undergoes a structural phase transition around 775 K that leads to an order of magnitude increase in the ionic conductivity. This material provides a prototypical system to understand hydride ion diffusion and how the altered structure produced by the phase transition can have an enormous impact on the diffusion. We employ quasielastic and inelastic neutron scattering to probe the atomic scale diffusion mechanism and vibrational dynamics of hydride ions in both the low- and high-temperature phases. Jump lengths, residence times, diffusion coefficients, and activation energies are extracted and compared to the crystal structure to uncover the diffusion pathways. We find that the hydrogen jump distances, residence times, and energy barriers become reduced following the phase transition, allowing for the efficient conduction of hydride ions through a series of hydrogen jumps of length L = 3.1 Å.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Water uptake and energetics of the formation of barium zirconate based multicomponent oxides

A group of multi-component oxides based on BaZrO 3 have been prepared using a solid-state reaction method and examined in terms of their water uptake and thermodynamics of formation. Depending on the type and amount of acceptor substitution, the synthesized compounds exhibit various proton defect concentrations, reaching up to 0.2 mol/mol for a compound containing 10 different elements in the B-sublattice, where 50% of them are acceptors. Further, for the most promising materials, van’t Hoff plots were created and the enthalpies and entropies of hydration were calculated. At higher temperatures, these parameters do not differ from the values for the reference yttrium doped barium zirconate. However, at lower temperatures they are more negative, indicating a more exothermic process of proton incorporation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Barium stars as tracers of s -process nucleosynthesis in AGB stars: II. Using machine learning techniques on 169 stars

Barium (Ba) stars are characterised by an abundance of heavy elements made by the slow neutron capture process (s-process). This peculiar observed signature is due to the mass transfer from a stellar companion, bound in a binary stellar system, to the Ba star observed today. The signature is created when the stellar companion is an asymptotic giant branch (AGB) star. We aim to analyse the abundance pattern of 169 Ba stars using machine learning techniques and the AGB final surface abundances predicted by the FRUITY and Monash stellar models. We developed machine learning algorithms that use the abundance pattern of Ba stars as input to classify the initial mass and metallicity of each Ba star’s companion star using stellar model predictions. We used two algorithms. The first exploits neural networks to recognise patterns, and the second is a nearest-neighbour algorithm that focuses on finding the AGB model that predicts the final surface abundances closest to the observed Ba star values. In the second algorithm, we included the error bars and observational uncertainties in order to find the best-fit model. The classification process was based on the abundances of Fe, Rb, Sr, Zr, Ru, Nd, Ce, Sm, and Eu. We selected these elements by systematically removing s-process elements from our AGB model abundance distributions and identifying the elements whose removal had the biggest positive effect on the classification. We excluded Nb, Y, Mo, and La. Our final classification combined the output of both algorithms to identify an initial mass and metallicity range for each Ba star companion. With our analysis tools, we identified the main properties for 166 of the 169 Ba stars in the stellar sample. The classifications based on both stellar sets of AGB final abundances show similar distributions, with an average initial mass of M = 2.23 M ⊙ and 2.34 M ⊙ and an average [Fe/H] = –0.21 and –0.11, respectively. We investigated why the removal of Nb, Y, Mo, and La improves our classification and identified 43 stars for which the exclusion had the biggest effect. We found that these stars have statistically significant and different abundances for these elements compared to the other Ba stars in our sample. We discuss the possible reasons for these differences in the abundance patterns.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Barium stars as tracers of s -process nucleosynthesis in AGB stars

Barium (Ba) stars help to verify asymptotic giant branch (AGB) star nucleosynthesis models since they experienced pollution from an AGB binary companion and thus their spectra carry the signatures of the slow neutron capture process (s process). For a large number (180) of Ba stars, we searched for AGB stellar models that match the observed abundance patterns. We aim to uncover any systematic deviations of the sample abundances from the predictions of the nucleosynthesis models. We employed three machine learning algorithms as classifiers: a Random Forest method, developed for this work, and the two classifiers used in our previous study. Compared to that work, we also expanded our observational sample with 11 Ba stars available in the supersolar metallicity range. We studied the statistical behaviour of the different s-process elements in the observational sample to investigate if the AGB models systematically under- or overpredict the abundances observed in the Ba stars and show the results in the form of violin plots of the residuals between spectroscopic abundances and model predictions. We inspected the correlations between the observed [Fe/H], the s-process elemental abundances, and the residuals. We employed the [Zr/Fe] and [Nb/Fe] abundances as a thermometer to constrain the operational temperature that rules the production of these elements in the sample stars, assuming a steady-state s process. We also investigated the mass distribution of the identified polluter AGB stars and the behaviour of the δ parameter, which describes the fraction of accreted AGB material relative to the Ba star envelope. We find a significant trend in the residuals that implies an underproduction of the elements just after the first s-process peak (Nb, Mo, and Ru) in the models relative to the observations. This may originate from a neutron-capture process (e.g. the intermediate neutron-capture process, i process) not yet included in the AGB models of metallicity from solar to roughly 1/5 solar, corresponding to the range of the Ba stars. Correlations are found between the residuals of these peculiar elements, suggesting a common origin for the deviations from the models. In addition, there is a weak metallicity dependence of the residuals of these elements. The s-process temperatures derived with the [Zr/Fe] – [Nb/Fe] thermometer have an unrealistic value for the majority of our stars. The most likely explanation is that at least a fraction of these elements are not produced in a steady-state s process, and instead may be due to processes not included in the AGB models. The mass distribution of the identified models confirms that our sample of Ba stars was polluted by low-mass AGB stars (< 4 M ⊙ ). Most of the matching AGB models require low accreted mass, but a few systems with high accreted mass are needed to explain the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Ablation loading of barium ions into a surface-electrode trap

Trapped-ion quantum information processing may benefit from qubits encoded in isotopes that are practically available in only small quantities, e.g., due to low natural abundance or radioactivity. Laser ablation provides a method of controllably liberating neutral atoms or ions from low-volume targets, but energetic ablation products can be difficult to confine in the small ion-electrode distance, micron-scale microfabricated traps amenable to high-speed, high-fidelity manipulation of ion arrays. Here, we investigate ablation-based ion loading into surface-electrode traps of different sizes to test a model describing ion loading probability as a function of effective trap volume and other trap parameters. We characterize loading of ablated barium from a metallic source in two cryogenic surface-electrode traps with 730 and 50 μm ion-electrode distances. Furthermore, our loading rate agrees with a predictive analytical model, providing insight for the confinement of limited-quantity species of interest for quantum computing, simulation, and sensing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate

Far-from-equilibrium phase transition dynamics is one of the grand challenges in modern materials science. A theoretical landmark is the Kibble–Zurek (KZ) scaling to describe the relationship between the temperature quenching rate and the resulting defect density in the vicinity of symmetry-breaking phase transformations. Despite the confirmation of the KZ scaling in ferroic perovskite materials and macroscopic simulations, its atomistic mechanisms remain elusive. Here, we demonstrate the KZ scaling using all-atom molecular dynamics simulations for a prototypical ferroelectric perovskite, barium titanate, with the scaling exponent corresponding to the theoretical prediction for rapid quenching. Simulated diffuse neutron scattering data are presented to guide future experiments.

Physics↗