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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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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Low-temperature state in strontium titanate microcrystals using in situ multireflection Bragg coherent x-ray diffraction imaging

Strontium titanate is a classic quantum paraelectric oxide material that has been widely studied in bulk and thin films. It exhibits a well-known cubic-to-tetragonal antiferrodistortive phase transition at 105 K, characterized by the rotation of oxygen octahedra. A possible second phase transition at lower temperature is suppressed by quantum fluctuations, preventing the onset of ferroelectric order. However, recent studies have shown that ferroelectric order can be established at low temperatures by inducing strain and other means. Here, we used in situ multireflection Bragg coherent x-ray diffraction imaging to measure the strain and rotation tensors for two strontium titanate microcrystals at low temperature. We observe strains induced by dislocations and inclusion-like impurities in the microcrystals. Based on radial magnitude plots, these strains increase in magnitude and spread as the temperature decreases. Pearson's correlation heat maps show a structural transition at 50 K, which could possibly be the formation of a low-temperature ferroelectric phase in the presence of strain. We do not observe any change in local strains associated with the tetragonal phase transition at 105 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Anisotropic structure and optical engineering of strontium titanate and zirconia responding to sequential hydrogen and helium irradiation

Unraveling the correlation between strain engineering with anisotropic optical properties via nanoscale defects gradually evolved into a strategy for fundamental studies and technological applications, yet it remains understudied in functional complex oxides compared to metals and semiconductors. Here, the methodology of strain engineering for the determination of the lattice parameters, parallel/normal to the sample surface, in the individual layers of single-crystalline superlattices is derived, which is based on analysis of high-angle X-ray diffraction measurements in combination with diffraction reciprocal space mapping. With modeling that takes into account the effect of elastic properties, two elastically anisotropic materials, SrTiO 3 and ZrO 2 , have been compared in terms of defect-induced elastic strain caused by individual and sequential H + and He 2+ irradiation. The anisotropic lattice swelling with corresponding refractive index, and obstructive behavior of elastic strain recovery are demonstrated in SrTiO 3 , while approaching strain behaviors accompanied by isotropic refractive index distribution in both orientations are confirmed in ZrO 2 . Under sequential He 2+ /H + irradiation, pre-existing He-vacancy complexes acted as vacancy traps, preferentially capturing H + clusters to induce lattice distortion and enhance absorption. Nanohardness increments (ΔH) calculated by the DBH model matched nanoindentation results, confirming that sequential irradiation generated higher indentation yield stress than individual irradiations.

Anisotropic expansion↗
DOE OSTI2025

Techno-economic and life cycle analyses of the synthesis of a platinum–strontium titanate catalyst

The heterogeneous platinum/strontium titanate (Pt/SrTiO 3 or Pt/STO) catalyst has garnered significant attention as a promising candidate for the hydrogenolysis of polyolefins to hydrocarbon oils. This study evaluates the cost and environmental impacts of a newly developed scalable Pt/STO catalyst production, which includes the synthesis of the STO support and the deposition of Pt onto the support. This two-step synthesis plays a significant role in assessing the commercial feasibility of the catalyst, while energy consumption during the process plays an important role in its environmental impacts. The CatCost and the Research and Development Greenhouse Gases, Regulated Emissions, and Energy use in Technologies (R&D GREET) models were used, respectively, to perform techno-economic analysis (TEA) and life cycle analysis (LCA) of the newly developed catalyst. The TEA showed that the raw materials, accounting for approximately 76% of the total operation cost, has a profound effect on the estimated catalyst cost, mainly due to the platinum precursor. The LCA findings indicated that the catalyst production generates greenhouse gas (GHG) emissions of 66 kg CO 2 e per kg, primarily due to the use of solvents and electricity in the process. The sensitivity analysis indicated that the total operating costs (OpEX), platinum precursor cost, and spent catalyst value (SCV) significantly impact the cost of the synthesized catalyst. Additionally, adopting solvent recovery strategies and using renewable electricity can reduce the GHG emissions of catalyst production to 29 kg CO 2 e per kg.

Heterogeneous Platinum/strontium titanate Catalyst↗
DOE OSTI2025

Oxygen vacancy-induced ferroelectric effect in (111) strontium titanate single crystals controls photoelectrochemical water oxidation

Ferroelectric materials, such as tetragonal BaTiO 3 , have a permanent electric polarization that can be controlled with an external electric field, however, a ferroelectric polarization in cubic SrTiO 3 is forbidden by the higher symmetry of the lattice. Here we demonstrate that hydrogen annealed SrTiO 3−x single crystals can be polarized electrically, and that the polarization controls the activity for photoelectrochemical water oxidation, a pathway to solar hydrogen fuel. Specifically, it is observed that the anodic water oxidation photocurrent increases from 0.99 to 2.22 mA cm −2 at 1.23 V RHE (60 mW cm −2 , UV illumination) or decreases to 0.50 mA cm −2 after electric polarization of hydrogen-annealed (111) SrTiO 3−x single crystals in forward or reverse direction. The polarization also modifies the surface photovoltage signal of the material and its flat band potential, based on Mott–Schottky measurements. These observations are attributed to the formation of an electric dipole at the (111) SrTiO 3−x surface, which alters the potential drop across the depletion layer at the solid–liquid junction, and with it the electron transfer barrier. Density functional theory calculations confirm that an electric dipole can result from the movement of oxygen vacancies between the surface or sub-surface layers of SrTiO 3−x . The filling of these surface oxygen vacancies is the probable cause for the observed disappearance of the electric polarization after 24 h storage in air and 48 h in argon. Overall, this work establishes a new surface-based ferroelectric effect in SrTiO 3−x and its use for solar energy conversion during photoelectrochemical water oxidation. Because oxygen vacancy defects are common, similar electric polarization effects are to be expected in other metal oxides.

Assavachin, Samutr [University of California, Davi↗
DOE OSTI2025

Atomic-scale imaging of frequency-dependent phonon anisotropy

Directly visualizing vibrational anisotropy in individual phonon modes is essential for understanding a wide range of intriguing optical, thermal and elastic phenomena in materials. Although conventional optical and diffraction techniques have been used to estimate vibrational anisotropies, they fall short in achieving the spatial and energy resolution necessary to provide detailed information. Here, we introduce a new form of momentum-selective electron energy-loss spectroscopy, which enables the element-resolved imaging of frequency- and symmetry-dependent vibrational anisotropies with atomic resolution. Vibrational anisotropies manifest in different norms of orthogonal atomic displacements, known as thermal ellipsoids. Using the centrosymmetric strontium titanate as a model system, we observed two distinct types of oxygen vibrations with contrasting anisotropies: oblate thermal ellipsoids below 60 meV and prolate ones above 60 meV. In non-centrosymmetric barium titanate, our approach can detect subtle distortions of the oxygen octahedra by observing the unexpected modulation of q-selective signals between apical and equatorial oxygen sites near 55 meV, which originates from reduced crystal symmetry and may also be linked to ferroelectric polarization. These observations are quantitatively supported by theoretical modelling, which demonstrates the reliability of our approach. The measured frequency-dependent vibrational anisotropies shed new light on the dielectric and thermal behaviours governed by acoustic and optical phonons. Furthermore, the ability to visualize phonon eigenvectors at specific crystallographic sites with unprecedented spatial and energy resolution opens new avenues for exploring dielectric, optical, thermal and superconducting properties.

Ferroelectrics and multiferroics↗
DOE OSTI2024

Structural properties of plastically deformed SrTiO 3 and KTaO 3

Dislocation engineering has the potential to open new avenues toward the exploration and modification of the properties of quantum materials. Strontium titanate (SrTi⁢O 3 , STO) and potassium tantalate (KTa⁢O 3 , KTO) are incipient ferroelectrics that show metallization and superconductivity at extremely low charge-carrier concentrations and have been the subject of resurgent interest. These materials also exhibit remarkable ambient-temperature ductility, and thus represent exceptional platforms for studies of the effects of deformation-induced dislocation structures on electronic properties. Recent work on plastically deformed STO revealed an enhancement of the superconducting transition temperature and the emergence of local ferroelectricity and magnetism near self-organized dislocation walls. Here, in this work, we present a comprehensive structural analysis of plastically deformed STO and KTO, employing specially designed strain cells, diffuse neutron and x-ray scattering, Raman scattering, and nuclear magnetic resonance (NMR). Diffuse scattering and NMR provide insight into the dislocation configurations and densities and their dependence on strain. As in the prior work on STO, Raman scattering reveals evidence for local ferroelectric order near dislocation walls in plastically deformed KTO. Our findings provide valuable information about the self-organized defect structures in both materials, and they position KTO as a second model system in which to explore the associated emergent physics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

I-V curve analysis of single-nanoparticle Al-doped SrTiO 3

Strontium Titanate (SrTiO 3 or STO) is an oxide-semiconductor material which shows promise for photocatalytic water splitting, but remains poorly understood. To better understand its carrier dynamics, STO nanoparticles deposited onto an Au substrate were placed inside of a Scanning Electron Microscope (SEM) and then contacted with an Au probe. Current-voltage (I-V) measurements were taken with and without electron beam illumination. Fitting to the curves, we estimate the doping density ($N_D \approx 10^{22.1 \pm 1.2}$ cm$^{-3}$) and built-in potential ($\phi_{bi} \approx 0.84 \pm 0.45$ eV). We then used these I-V measurements to estimate the diffusion time ($\tau$) of our samples and observed an exponential dependence of $\tau$ on sample size in the range of 350-550 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Chemical Recycling of Plastic Waste to Higher Value Lubricants

The aim of this project was to develop scalable methods to convert plastic waste to petrochemical-equivalent feedstocks and demonstrate their utility in lubricant base oil and wax applications. These objectives were partially accomplished, by scaling up the synthesis of platinum-on-strontium titanate catalysts to twenty gram batches, scaling up the conversion of plastic waste to twenty-five grams of plastic, producing high-melt waxes and characterizing their properties, and demonstrating the purification of high-melt waxes. High-melt waxes are one petrochemical-equivalent feedstock that can be made from plastic waste, consisting of a hard wax with a melt point above 65 C. They are used as ingredients in hot melt adhesives, coatings, and cosmetics. Producing a petrochemical-equivalent feedstock from plastic waste provides an advantage in lower carbon footprint and manufacturing cost, as the waste feedstock costs less than crude oil.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Low‐Loss Far‐Infrared Surface Phonon Polaritons in Suspended SrTiO 3 Nanomembranes

Phonon polaritons (PhPs), excitations arising from the coupling of light with lattice vibrations, enable light confinement and local field enhancement, which is essential for various photonic and thermal applications. To date, PhPs with high confinement and low loss are mainly observed in the mid-infrared regime and mostly in manually exfoliated flakes of van der Waals (vdW) materials. In this work, the existence of low-loss, thickness-tunable phonon polaritons in the far-infrared regime within transferable freestanding SrTiO 3 membranes synthesized through a scalable approach, achieving high figures of merit is demonstrated, which are comparable to the previous record values from the vdW materials. Leveraging atomic precision in thickness control, large dimensions, and compatibility with mature oxide electronics, functional oxide membranes present a promising large-scale 2D platform alternative to vdW materials for on-chip polaritonic technologies in the infrared regime.

functional oxide membranes↗
DOE OSTI2025

Valence Electron Distributions from Sub-Angstrom Convergent Beam Electron Diffraction

Modern aberration-corrected scanning transmission electron microscopes can acquire four-dimensional data sets (“4D STEM”) by recording convergent beam electron diffraction (CBED) patterns, using precisely positioned, sub-angstrom probes. Here, we demonstrate that these patterns can probe the site symmetry, atomic displacements, and valence electron distributions at individual atomic columns. To this end, 4D STEM CBED patterns were acquired from SrTiO 3 single crystals and compared with patterns calculated using scattering potentials derived from density functional theory. Here, we show that an aspherical valence electron charge build-up at the oxygen sites causes intensity asymmetries in the low-angle scattering portion of the patterns. Using strained SrTiO 3 films containing subtle polar displacements within nanometer-sized domains, it is shown that the high-angle scattering portion in each pattern is sensitive to atomic displacements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Infiltrated electrodes for metal supported solid oxide electrolysis cells

Metal-supported solid oxide cells (MSOCs) are an alternative to conventional solid oxide cells (SOCs) based on ceramic cermets, offering lower material costs and higher operational flexibility. In this study symmetric MSOCs with infiltrated electrodes are explored for steam electrolysis operation to understand the underlying operation and degradation principles and suggest a direction for future MSOCs development. Two different fuel electrode backbones are used: an electronically-conductive lanthanum strontium co-doped iron nickel titanate (LSFNT) infiltrated with cerium-gadolinium oxide (CGO), or an ionic conductive zirconia based backbone (10ScYSZ) infiltrated with Ni:CGO. At the oxygen side, the backbone is 10ScYSZ, which is infiltrated with lanthanum-strontium co-doped cobalt oxide (LSC), or praseodymium oxide as cobalt-free alternative for comparison. This study suggests that the backbone electronic conductivity is key for good electrochemical performance as well as for boosting cell durability. Highly electronically conductive nanoparticles, especially nickel, were observed to irreversibly agglomerate driven by thermal conditions, whereas CGO proved to be a very stable electrocatalyst. At the fuel side, CGO (LSFNT) electrode showed lower ASR and degradation rate than Ni:CGO(ScYSZ) configuration with measured values of 0.50 Ω cm2 and 11 %/1000 h (at 0.60 A/cm2), and 0.70 Ω cm2 and 26 %/1000 h (at 0.50 A/cm2) at 1.30 V, respectively (700 °C, 50 % steam in hydrogen at the fuel side and air at the oxygen electrode side, LSC(ScYSZ) oxygen electrode).

25 ENERGY STORAGE↗