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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Negative thermal expansion in the Ruddlesden-Popper calcium titanates

Materials exhibiting negative thermal expansion (NTE) are important for the fabrication and operation of microelectronic devices and optical systems. In this paper, combining density-functional-theory calculations and the self-consistent quasiharmonic approximation method, we investigate the variation of the NTE mechanisms active in layered calcium titanate oxides. We find a NTE trend with layer number for the orthorhombic materials comprising the RP series, but the monoclinic polymorph is an outlier.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Radiation Tolerance of Nanoporous Gadolinium Titanate

Defect sinks play a crucial role in reducing radiation-induced damage accumulation, but their effectiveness varies. This study directly compares the efficacy of grain boundaries and pores (free surfaces) in gadolinium titanate (Gd 2 Ti 2 O 7 ) using in situ ion irradiation transmission electron microscopy (TEM). A unique sample configuration is developed, where each of the three distinct regions, each containing only one primary sink of interest, is in the same TEM lamella for simultaneous irradiation. Regular assessments of crystallinity in each region via nanobeam electron diffraction show that, at both room temperature and 600°C, free surface (pore) defect sinks are more effective than grain boundaries in capturing radiation-induced defects and delaying the onset of amorphization. These findings have significant implications for further microstructural engineering and the design of radiation-resistant microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kinetic pathways of ionic transport in fast-charging lithium titanate

Fast-charging batteries typically use electrodes capable of accommodating lithium continuously by means of solid-solution transformation because they have few kinetic barriers apart from ionic diffusion. One exception is lithium titanate (Li 4 Ti 5 O 12 ), an anode exhibiting extraordinary rate capability apparently inconsistent with its two-phase reaction and slow Li diffusion in both phases. Through real-time tracking of Li+ migration using operando electron energy-loss spectroscopy, we reveal that facile transport in Li 4+x Ti 5 O 12 is enabled by kinetic pathways comprising distorted Li polyhedra in metastable intermediates along two-phase boundaries. Our work demonstrates that high-rate capability may be enabled by accessing the energy landscape above the ground state, which may have fundamentally different kinetic mechanisms from the ground-state macroscopic phases. This insight should present new opportunities in searching for high-rate electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Simulation of Impedance Changes with Aging in Lithium Titanate-based Cells Using Physics-Based Dimensionless Modeling

Quantifying aging effects in lithium-ion cells with chemistries that have a flat open circuit potential is challenging. We implement a physics-based electrochemical model to track changes in the electrochemical impedance response of lithium titanate-based cells. Frequency domain equations of a pseudo two-dimensional model are made dimensionless, and the corresponding non-dimensional parameters are estimated using a Levenberg-Marquardt routine. The model weighs the relative contributions of changes in diffusion, ionic conduction within the electrolyte phase against solid phase electronic conduction towards cell aging. Solid-phase diffusion, charge transfer resistance and double layer capacitance at the solid-liquid interface are accounted for in the particle impedance. The estimation routine tracks dimensionless parameters using accelerated cycling data from full cells over 1000 cycles. The model can be deployed within a short time for state estimation using physics-based models without requiring prior knowledge of the battery chemistry, format, or capacity.

25 ENERGY STORAGE↗
DOE OSTI2025

Lithium-Ion Batteries with Lithium Manganese Iron Phosphate Cathodes and Lithium Titanate Anodes: Linking Electrode Dynamics to Cell Performance

This study examines the electrochemical performance, impedance behavior, and aging mechanisms of lithium-ion cells pairing lithium manganese iron phosphate (LiMn 0.6 Fe 0.4 PO 4 , LMFP64) cathodes with lithium titanate (Li 4 Ti 5 O 12 , LTO) anodes. LMFP64 half-cells display distinct Fe and Mn redox plateaus at ∼3.5 and ∼4.1 V, respectively, and deliver excellent rate capability. Three-electrode measurements show that LMFP64 dominates cell impedance, which changes sharply across the Fe–Mn redox transition and decreases with increasing temperature (30 °C–50 °C). Voltage hysteresis arises mainly from the cathode, with higher C-rates shortening redox plateaus and broadening the transition region. Elevated temperature lowers impedance, especially near the Mn-redox and transition regions, but accelerates capacity fade. Post-cycling analyses of electrodes confirm structural stability of LMFP64 and indicate loss of lithium inventory (LLI) as the source of capacity fade. This LLI causes potential slippage between the LMFP64 and LTO electrodes, which decreases the Fe-redox plateau width. Long-term cycling highlights the critical role of electrode overhang: cathode overhang mitigates capacity fade by buffering lithium loss, whereas anode overhang cells experience faster capacity decline due to uncompensated lithium depletion. These results clarify LMFP64/LTO battery impedance evolution, thermal effects, and degradation pathways and provide insights for their applications in electric vehicles.

Area Specific Impedance↗
DOE OSTI2022

Surface Functionalized Barium Titanate Nanoparticles: A Combined Experimental and Computational Study

Barium titanate (BTO) nanoparticles show great potential for use in electrostatic capacitors with high energy density. This includes both polymer composite and sintered capacitors. However, questions about the nanoparticles' size distribution, amount of agglomeration, and surface ligand effect on performance properties remain. Reducing particle agglomeration is a crucial step to understanding the properties of nanoscale particles, as agglomeration has significant effects on the composite dielectric constant. BTO surface functionalization using phosphonic acids is known reduce BTO nanoparticle agglomeration. We explore solution synthesized 10 nm BTO particles with tert-butylphosphonic acid ligands. Recent methods to quantifying agglomeration using an epoxy matrix before imaging shows that tert-butylphosphonic acid ligands reduce BTO agglomeration by 33%. Thermometric, spectroscopic, and computational methods provide confirmation of ligand binding and provide evidence of multiple ligand binding modes on the BTO particle surface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mid-infrared luminescence properties of erbium and dysprosium doped lanthanum titanate glasses

Glasses of composition x RE 2 O 3 -(17− x ) La 2 O 3 -83 TiO 2 were prepared by levitation melting from x = 0.1 to 9 for RE=Er and at x =0.1 and 1 for RE=Dy. The glasses have high transition temperature, exhibit low OH, and 1 mm thick discs are transparent out to 6 μ m. Mid-infrared emission lineshapes and lifetimes are comparable to what is seen in tellurite glasses containing Er 3+ and Dy 3+ . For x fixed at 1, the Er 3+ : 4 I 11/2 → 4 I 13/2 transition at 2716 nm has a fluorescence lifetime of 254 μ s and the Dy 3+ : 6 H 13/2 → 6 H 15/2 transition at 2957 nm has a fluorescence lifetime of 9.09 μ s. The results indicate that doped lanthanum titanate glasses offer the thermal stability of a ’hard’ glass with the host properties typically associated with ’soft’ glasses. Problems with the measurement of spectral features in the mid-infrared that could erroneously be assigned as resulting from rare-earth ion emissions are presented and discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory

Abstract Barium titanate (BTO) is a widely researched ferroelectric useful for energy storage. While BTO’s surface chemistry is commonly studied using density functional theory, little has been published on the TiO2 surface. Here, we determined that BTO’s surface response can be decoupled from the ferroelectric response by using a pre-optimized ferroelectric slab and allowing only the top three atomic z-layers to respond to ligand binding. Multiple favorable binding modes were identified for hydrogen, hydroxyl, water, and tert-butyl phosphonic acid on BTO’s TiO 2 surface. Of these ligands, tBuPA dominates surface binding with binding energies as low as − 2.61 eV for its nine configurations. Graphical abstract

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

Understanding surfaces and interfaces in nanocomposites of silicone and barium titanate through experiments and modeling

Barium titanate (BTO) is a ferroelectric perovskite used in electronics and energy storage systems because of its high dielectric constant. Decreasing the BTO particle size was shown to increase the dielectric constant of the perovskite, which is an intriguing but contested result. We investigated this result by fabricating silicone-matrix nanocomposite specimens containing BTO particles of decreasing diameter. Furthermore, density functional theory modeling was used to understand the interactions at the BTO particle surface. Combining results from experiments and modeling indicated that polymer type, particle surface interactions, and particle surface structure can influence the dielectric properties of polymer-matrix nanocomposites containing BTO.

composite↗
DOE OSTI2021

Investigating the dielectric properties of barium titanate nanocomposites using transmission electron microscopy image processing

Abstract Barium titanate (BTO) is a ferroelectric perovskite material used in energy storage applications because of its high dielectric constant. A previous study showed that the dielectric constant for BTO nanoparticles drastically increases to over 15,000 at a particle size of 70 nm. This result is highly contested, but its implications to energy storage motivated our investigation into the dielectric constants of BTO nanoparticles that are incorporated into a polymer matrix. We developed a novel method of using image processing techniques on transmission electron microscope images of BTO-polymer nanocomposites. Data on the positions, shapes, sizes, and orientations of BTO nanoparticles were used to build more realistic computational models that simulate the dielectric behavior of the nanocomposites. Here, we investigate the relationship between regions of enhanced electric field and the composite dielectric constant.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigating the dielectric constant of barium titanate in a polymer-matrix nanocomposite

Barium titanate (BTO) is a ferroelectric material used in capacitors because of its high bulk dielectric constant. However, the impact of the size of BTO on its dielectric constant is not yet fully understood and is highly contested. Here, we present an investigation into the dielectric constant of BTO nanoparticles with diameters ranging between 50 and 500 nm. BTO nanoparticles were incorporated into acrylonitrile butadiene styrene and injection molded into parallel plate capacitors, which were used to determine nanocomposite dielectric constants. The dielectric constants of BTO nanoparticles were obtained by combining experimental measurements with computational results from COMSOL simulations of ABS-matrix nanocomposites containing BTO. The dielectric constant of BTO was observed to be relatively constant at nanoparticle diameters as small as 200 nm but sharply declined at smaller nanoparticle sizes. Overall, these results will be useful in the development of improved energy storage and power conditioning systems utilizing BTO nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Titan on the Red (advanced AI / ML system) [Slides]

Born out of a need to make LANL Weapons Program archival material available to scientists and engineers. Material is the end result of decades of consolidation of mini-libraries and mini archives at LANL. Latest consolidation brought together LANL’s digital archives and physical archives. This houses over 75 years of nuclear weapons research, designs, procedures, videos, photos, and other reports. For the Titan on the Red machine learning project, the system must be able to automatically extract metadata from digitized documents, perform natural-language search, enforce security classification and NTK protocols, be expandable to ingest various data stores (Online Vault, PDMLink, shared drives, SharePoint, etc.), and utilize commercial, public domain, and LANL ontologies.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Unusual Breathing Behavior of Optically Excited Barium Titanate Nanocrystals

Coherent X-ray diffraction patterns were recorded by using an X-ray free-electron laser to illuminate barium titanate nanocrystals as a function of time delay after laser excitation. Rather than seeing any significant thermal expansion effects, the diffraction peaks were found to move perpendicular to the momentum transfer direction. This suggests a laser driven rotation of the crystal lattice, which is delayed by the aggregated state of the crystals. Internal deformations associated with crystal contacts were also observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The Mira-Titan Universe. III. Emulation of the Halo Mass Function

We construct an emulator for the halo mass function over group and cluster mass scales for a range of cosmologies, including the effects of dynamical dark energy and massive neutrinos. The emulator is based on the recently completed Mira-Titan Universe suite of cosmological N-body simulations. The main set of simulations spans 111 cosmological models with 2.1 Gpc boxes. We extract halo catalogs in the redshift range z = [0.0, 2.0] and for masses M-200c >= 10(13)M(circle dot)/h. The emulator covers an eight-dimensional hypercube spanned by {Omega(m)h(2), Omega(b)h(2), Omega(nu)h(2), sigma(8), h, n(s), w(0), w(a)}; spatial flatness is assumed. We obtain smooth halo mass functions by fitting piecewise second-order polynomials to the halo catalogs and employ Gaussian process regression to construct the emulator while keeping track of the statistical noise in the input halo catalogs and uncertainties in the regression process. For redshifts z less than or similar to 1, the typical emulator precision is better than 2% for 10(13)-10(14)M(circle dot)/h and <10<^> M similar or equal to 101(circle dot)(54)/h. For comparison, fitting functions using the traditional universal form for the halo mass function can be biased at up to 30% at M similar or equal to 10(144)M(circle dot)/h for z = 0. Our emulator is publicly available at https://github.com/SebastianBocquet/MiraTitanHMFemulator.

cosmology: theory↗
DOE OSTI2023

Galaxy Clustering in the Mira-Titan Universe. I. Emulators for the Redshift Space Galaxy Correlation Function and Galaxy–Galaxy Lensing

Abstract We construct accurate emulators for the projected and redshift space galaxy correlation functions and excess surface density as measured by galaxy–galaxy lensing, based on halo occupation distribution modeling. Using the complete Mira-Titan suite of 111 N -body simulations, our emulators vary over eight cosmological parameters and include the effects of neutrino mass and dynamical dark energy. We demonstrate that our emulators are sufficiently accurate for the analysis of the Baryon Oscillation Spectroscopic Survey DR12 CMASS galaxy sample over the range 0.5 ≤ r ≤ 50 h −1 Mpc. Furthermore, we show that our emulators are capable of recovering unbiased cosmological constraints from realistic mock catalogs over the same range. Our mock catalog tests show the efficacy of combining small-scale galaxy–galaxy lensing with redshift space clustering and that we can constrain the growth rate and σ 8 to 7% and 4.5%, respectively, for a CMASS-like sample using only the measurements covered by our emulator. With the inclusion of a cosmic microwave background prior on H 0 , this reduces to a 2% measurement of the growth rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Non-radiative luminescence decay with self-trapped hole migration in strontium titanate: Interplay between optical and transport properties

A novel model for the non-radiative decay of self-trapped excitons (STEs) in the advanced functional oxide SrTiO3 is proposed and supported by experimental observations. The study is based on the initial ionoluminescence stage for STE emission at 2.5 eV, and its dependence on temperature and electronic excitation rate under energetic heavy-ion irradiation. For all temperatures, this initial stage reaches rapidly a quasi-steady level, and then decreases as induced-structural damage increases. The quasi-steady luminescence exhibits a linear dependence on the excitation rate, suggesting a constant efficiency for STEs formation. An activation energy of 55 meV, essentially independent of the incident ion mass and energy of projectile-ion, is deduced from an Arrhenius-type relationship with irradiation temperature. This energy is in good agreement with experimental values, measured for non-radiative STE decay under ns-laser pulse excitation, and reasonably consistent with density functional theory calculations for migration of self-trapped holes (STHs) described by a small-polaron adiabatic hopping model. A new mechanism dealing with a non-radiative contribution to the STE transition is discussed, consisting of STH migration through thermally-activated hopping and annihilation with the STE-electron. Luminescence kinetics from the chromium intrinsic impurity strongly supports this model, being consistent with the annihilation of Cr 3+ centers through recombination with migrating STHs.

luminescence↗
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↗