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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Interaction-expansion inchworm Monte Carlo solver for lattice and impurity models

Multiorbital quantum impurity models with general interaction and hybridization terms appear in a wide range of applications, including embedding, quantum transport, and nanoscience. However, most quantum impurity solvers are restricted to a few impurity orbitals, discretized baths, diagonal hybridizations, or density-density interactions. We generalize the inchworm quantum Monte Carlo method to the interaction expansion, and we explore its application to typical single- and multiorbital problems encountered in investigations of impurity and lattice models. Our implementation generically outperforms bare and bold-line quantum Monte Carlo algorithms in the interaction expansion. For the systems studied here, our implementation remains inferior to the more specialized hybridization expansion and auxiliary field algorithms. So, the problem of convergence to unphysical fixed points, which hampers so-called bold-line methods, is not encountered in inchworm Monte Carlo.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Calculation of electron and isotopes dose point kernels with fluka Monte Carlo code for dosimetry in nuclear medicine therapy

Purpose: The calculation of patient-specific dose distribution can be achieved by Monte Carlo simulations or by analytical methods. In this study, fluka Monte Carlo code has been considered for use in nuclear medicine dosimetry. Up to now, fluka has mainly been dedicated to other fields, namely high energy physics, radiation protection, and hadrontherapy. When first employing a Monte Carlo code for nuclear medicine dosimetry, its results concerning electron transport at energies typical of nuclear medicine applications need to be verified. This is commonly achieved by means of calculation of a representative parameter and comparison with reference data. Dose point kernel (DPK), quantifying the energy deposition all around a point isotropic source, is often the one. Methods: fluka DPKs have been calculated in both water and compact bone for monoenergetic electrons (10{sup -3} MeV) and for beta emitting isotopes commonly used for therapy ({sup 89}Sr, {sup 90}Y, {sup 131}I, {sup 153}Sm, {sup 177}Lu, {sup 186}Re, and {sup 188}Re). Point isotropic sources have been simulated at the center of a water (bone) sphere, and deposed energy has been tallied in concentric shells. fluka outcomes have been compared to penelope v.2008 results, calculated in this study as well. Moreover, in case of monoenergetic electrons in water, comparison with the data from the literature (etran, geant4, mcnpx) has been done. Maximum percentage differences within 0.8{center_dot}R{sub CSDA} and 0.9{center_dot}R{sub CSDA} for monoenergetic electrons (R{sub CSDA} being the continuous slowing down approximation range) and within 0.8{center_dot}X{sub 90} and 0.9{center_dot}X{sub 90} for isotopes (X{sub 90} being the radius of the sphere in which 90% of the emitted energy is absorbed) have been computed, together with the average percentage difference within 0.9{center_dot}R{sub CSDA} and 0.9{center_dot}X{sub 90} for electrons and isotopes, respectively. Results: Concerning monoenergetic electrons, within 0.8{center_dot}R{sub CSDA} (where 90%-97% of the particle energy is deposed), fluka and penelope agree mostly within 7%, except for 10 and 20 keV electrons (12% in water, 8.3% in bone). The discrepancies between fluka and the other codes are of the same order of magnitude than those observed when comparing the other codes among them, which can be referred to the different simulation algorithms. When considering the beta spectra, discrepancies notably reduce: within 0.9{center_dot}X{sub 90}, fluka and penelope differ for less than 1% in water and less than 2% in bone with any of the isotopes here considered. Complete data of fluka DPKs are given as Supplementary Material as a tool to perform dosimetry by analytical point kernel convolution. Conclusions: fluka provides reliable results when transporting electrons in the low energy range, proving to be an adequate tool for nuclear medicine dosimetry.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Improved lithium iodide neutron scintillator with Eu 2+ activation: The elimination of Suzuki-Phase precipitates

Monovalent alkali halides such as NaI, CsI, and LiI are widely used as inorganic scintillators for radiation detection due to their light yield, the capability for the growth of large single crystals, relatively low cost, and other favorable characteristics. These materials are frequently activated through the addition of small amounts (e.g., a few hundred ppm) of elements such as thallium - or sodium in the case of CsI. The monovalent alkali halide scintillators can also be activated with low concentrations of Eu 2+ , however Eu activation has previously not been widely employed due to the non-uniform segregation of the divalent Eu dopant that leads to the formation of unwanted phases during Bridgman or other solidification crystal-growth methods. Specifically, for Eu concentrations near and above ~0.5%, Suzuki Phase precipitates form in the course of the melt-growth process, and these Suzuki Phase particles scatter the scintillation light. This adversely affects the scintillator performance via reduction in the optical transmission of the material, and depending on the crystal thickness and precipitated-particle concentration, this reduction can occur up to the point of opacity. Here we describe a post-growth process for the removal of Suzuki Phase precipitates from single crystals of the neutron scintillator LiI activated with Eu 2+ at concentrations up to and in excess of 3 wt.%, and we correlate the resulting neutron-detection performance with the thermal processing methods used to remove the Suzuki Phase particles. Furthermore, the resulting improved scintillator properties using increased Eu activator levels are applicable to neutron imaging and active interrogation systems, and pulse-height gamma-ray spectroscopy rather than pulse-shape discrimination can be used to discriminate between gamma ray and neutron interaction events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2015

Failure Predictions of Out-of-Autoclave Sandwich Joints with Delaminations Under Flexure Loads

An analysis and a test program was conducted to investigate the damage tolerance of composite sandwich joints. The joints contained a single circular delamination between the face-sheet and the doubler. The coupons were fabricated through out-of-autoclave (OOA) processes, a technology NASA is investigating for joining large composite sections. The four-point bend flexure test was used to induce compression loading into the side of the joint where the delamination was placed. The compression side was chosen since it tends to be one of the most critical loads in launch vehicles. Autoclave cure was used to manufacture the composite sandwich sections, while the doubler was co-bonded onto the sandwich face-sheet using an OOA process after sandwich panels were cured. A building block approach was adopted to characterize the mechanical properties of the joint material, including the fracture toughness between the doubler and face-sheet. Twelve four-point-bend samples were tested, six in the sandwich core ribbon orientation and six in sandwich core cross-ribbon direction. Analysis predicted failure initiation and propagation at the pre-delaminated location, consistent with experimental observations. A building block approach using fracture analyses methods predicted failure loads in close agreement with tests. This investigation demonstrated a small strength reduction due to a flaw of significant size compared to the width of the sample. Therefore, concerns of bonding an OOA material to an in-autoclave material was mitigated for the geometries, materials, and load configurations considered.

Tolerance↗
DOE OSTI2013

Method of fabrication of fibers, textiles and composite materials

A method of growing a plurality of free-standing structures comprises providing a plurality of free-standing structures, each free-standing structure having a first end coupled to a substrate, and a terminal end; providing at least one laser beam, the laser beam having a beam waste at a point proximate to the terminal end of the free-standing structure; and moving one of the plurality of freestanding structures or the beam waste to provide a growth zone proximate to the terminal end of each of the free-standing structures such that the free-standing structures grow into the growth zones by addition of decomposing precursor components. The growth rates of each of the free-standing structures are substantially the same.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoscale reshaping of resonant dielectric microstructures by light-driven explosions

Femtosecond-laser-assisted material restructuring employs extreme optical intensities to localize the ablation regions. To overcome the minimum feature size limit set by the wave nature of photons, there is a need for new approaches to tailored material processing at the nanoscale. Here, we report the formation of deeply-subwavelength features in silicon, enabled by localized laser-induced phase explosions in prefabricated silicon resonators. Using short trains of mid-infrared laser pulses, we demonstrate the controllable formation of high aspect ratio (>10:1) nanotrenches as narrow as ~ $λ / 80$. The trench geometry is shown to be scalable with wavelength, and controlled by multiple parameters of the laser pulse train, such as the intensity and polarization of each laser pulse and their total number. Particle-in-cell simulations reveal localized heating of silicon beyond its boiling point and suggest its subsequent phase explosion on the nanoscale commensurate with the experimental data. The observed femtosecond-laser assisted nanostructuring of engineered microstructures (FLANEM) expands the nanofabrication toolbox and opens exciting opportunities for high-throughput optical methods of nanoscale structuring of solid materials.

42 ENGINEERING↗
DOE OSTI2015

Characterization of swift heavy ion irradiation damage in ceria

We have examined microstructural evolution in irradiated ceria (CeO2) using swift heavy ion irradiation, electron microscopy, and atomistic simulation. CeO2, a UO2 fuel surrogate, was irradiated with gold ions at an energy of 1 GeV to fluences up to 1x1014 ions/cm2. Transmission electron microscopy accompanied by electron energy loss spectroscopy showed that the ion tracks were of similar size at all fluences, and that there was no chemical change in the ion track core. Classical molecular dynamics simulations of thermal spikes in CeO2 with energy deposition of 12 and 36 keV/nm show damage consisting of isolated point defects at the lower energy and defect clusters at 36 keV/nm, with no amorphization at either energy. Inferences are drawn from modeling about density changes in the ion track and the formation of interstitial loops that shed light on features observed by electron microscopy of swift heavy ion irradiated ceria.

Yablinsky, Clarissa↗
DOE OSTI2021

Microwave-Assisted Preparation of Luminescent Inorganic Materials: A Fast Route to Light Conversion and Storage Phosphors

Luminescent inorganic materials are used in several technological applications such as light-emitting displays, white LEDs for illumination, bioimaging, and photodynamic therapy. Usually, inorganic phosphors (e.g., complex oxides, silicates) need high temperatures and, in some cases, specific atmospheres to be formed or to obtain a homogeneous composition. Low ionic diffusion and high melting points of the precursors lead to long processing times in these solid-state syntheses with a cost in energy consumption when conventional heating methods are applied. Microwave-assisted synthesis relies on selective, volumetric heating attributed to the electromagnetic radiation interaction with the matter. The microwave heating allows for rapid heating rates and small temperature gradients yielding homogeneous, well-formed materials swiftly. Luminescent inorganic materials can benefit significantly from the microwave-assisted synthesis for high homogeneity, diverse morphology, and rapid screening of different compositions. The rapid screening allows for fast material investigation, whereas the benefits of enhanced homogeneity include improvement in the optical properties such as quantum yields and storage capacity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Developing extreme fast charge battery protocols – A review spanning materials to systems

Extreme fast charging (XFC) has become a focal research point in the lithium-battery community over the last several years. As adoption of electric vehicles increases, fast charging has become a key driver in enhancing consumer recharge experience. Recently, the research community has made significant improvements in developing charge protocols to support XFC. New charge protocol designs derived using a combination of advanced, physically derived models, and electrochemical and secondary characterization methods, increase charge acceptance and decrease aging. By coordinating these methods and modifying protocols to account for different material constraints, including lithium plating and cathode particle degradation, novel charge protocols have increased the energy accepted during charging by over 25% in 10 min and increased the charge acceptance prior to a constant-voltage step by approximately 3x. Here, we review several charge-protocol advances, aging factors which are enhanced by XFC and advances which will enable adoption of XFC capable vehicles. These advances include implementing machine learning and other detection algorithms to reduce and classify lithium plating, which is known to significantly degrade cell performance and reduce cell life. The review concludes by discussing full-system fast charge requirements, including electric vehicle service equipment needs for implementing XFC protocols.

25 ENERGY STORAGE↗
DOE OSTI2025

Round Robin Measurements of Molten Salt Properties for LiF-NaF-KF (FLiNaK) and NaCl-KCl Mixtures

The development, operation, and regulation of nuclear reactors that utilize molten salts as fuel or as heat transfer media require knowledge of the thermal properties of the salt systems and quantification of the corresponding uncertainties. Knowledge of molten salt properties is also necessary for applications in material synthesis, processing, separations, solar thermal power generation, and energy storage. A round robin was conducted with national laboratory and university participants from twenty-one laboratories in five countries to compare property measurements, to better understand uncertainties, and to identify possible best practices. Two salt mixtures, each from a common batch, were distributed to participants for evaluation: equimolar NaCl-KCl and 45.0LiF-13.7NaF-41.3KF mol % (FLiNaK). Measurements were performed to determine the major constituent composition, oxygen content, density, thermal expansivity, melting point, and thermal conductivity. Error analysis was performed on each measurement for uncertainty quantification for each type of property that was explored. Finally, the resulting discussion of the methodologies used in this work is meant to lay the groundwork for the development of standard methods and reference materials for future high-temperature property measurements on halide melts.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

Mild hydrothermal synthesis and ferrimagnetism of Pr{sub 3}Fe{sub 5}O{sub 12} and Nd{sub 3}Fe{sub 5}O{sub 12} garnets

Two pure light rare earth iron garnets Pr{sub 3}Fe{sub 5}O{sub 12} and Nd{sub 3}Fe{sub 5}O{sub 12} single crystals were synthesized under mild hydrothermal conditions and structurally characterized by single crystal and powder X-ray diffraction methods. Both compounds crystallize in cubic space group Ia3-bar d with lattice parameters a=12.670(2) A for Pr{sub 3}Fe{sub 5}O{sub 12} and a=12.633(2) A for Nd{sub 3}Fe{sub 5}O{sub 12}, respectively. The synthesis of compounds was studied with regard to phase evolution and morphology development with hydrothermal conditions. We proposed the formation mechanisms and formulated a reasonable explanation for their growth habits. Ferrimagnetic Curie temperatures which have been inferred from thermo-magnetization curves were 580 K for Pr{sub 3}Fe{sub 5}O{sub 12} and 565 K for Nd{sub 3}Fe{sub 5}O{sub 12}, and the transitions of long range order were also evidenced by differential scanning calorimetry method. The result of magnetic properties has shown that moments of the large radius Pr{sup 3+} and Nd{sup 3+} ions are parallelly coupled with net moments of iron ions. -- Graphical Abstract: The two single crystals Pr{sub 3}Fe{sub 5}O{sub 12} (a) and Nd{sub 3}Fe{sub 5}O{sub 12} (b) were successfully synthesized via mild hydrothermal route. Display Omitted Highlights: {yields} We have synthesized gorgeous single crystal RE{sub 3}Fe{sub 5}O{sub 12} (RE=Pr, Nd) about 120 {mu}m in size by hydrothermal synthesis. {yields} The crystals are of higher purity than the ones prepared through LPE method which has been the only synthesis method for the RE{sub 3}Fe{sub 5}O{sub 12} (RE=Pr, Nd) until now. {yields} Regarding magnetic properties, our data improve on the previous published the ones.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thin-Film Fracture Behavior for Diketopyrrolopyrrole Semiconducting Polymeric Films

Fracture energy, which quantifies a material’s resistance to the propagation of a pre-existing crack, is a key parameter for ensuring the mechanical reliability of stretchable organic electronic devices. However, most existing methods, such as a four-point bending fracture energy, utilized for measuring the fracture energy of semiconducting polymeric thin films are complicated by substrate effects, making it challenging to isolate the intrinsic behavior of the film from interfacial influences. In this study, we employed a pseudo free-standing pure shear method to systematically investigate the cohesive fracture energy of poly(diketopyrrolopyrrole-terthiophene) P(DPP-T)-based thin films to examine the effects of nanoconfinement, side chain length, degree of crystallinity, and strain rates. This method effectively eliminates substrate interference, enabling a direct assessment of the cohesive fracture energy of P(DPP-T) thin films. We found that thinner films and those with lower molecular weights exhibited significantly reduced fracture energies due to diminished chain entanglements. Additionally, films with shorter side chains displayed notably higher fracture energies, which were attributed to an increase in the degree of crystallinity. Finally, slower strain rates led to higher fracture energies, consistent with an enhanced stress relaxation. These insights offer practical guidelines for designing mechanically robust semiconducting polymers, contributing to the advancement of reliable, durable, flexible, and wearable electronic devices.

Zhang, Song [Univ. of Southern Mississippi, Hattie↗
DOE OSTI2018

Superdislocations and point defects in pyrochlore Yb2Ti2O7 single crystals and implication on magnetic ground states

Abstract This study reports atomic-scale characterization of structural defects in Yb 2 Ti 2 O 7, a pyrochlore oxide whose subtle magnetic interactions is prone to small perturbations. Due to discrepancies in the reported magnetic ground states, it has become a pressing issue to determine the nature of defects in this system. In the present study, we use atomic resolution scanning transmission electron microscopy techniques to identify the type of defects in the ytterbium titanate single crystals grown by the conventional optical floating zone (FZ) method. In addition to the known point defects of substitution Yb on Ti B-sites, extended defects such as dissociated superdislocations and anti-phase boundaries were discovered for the first time in this material. Such defects were prevalently observed in the FZ grown single crystals (of a darker color), in contrast to the stoichiometric white polycrystalline powders or high quality colorless single crystals grown by the traveling solvent floating zone technique. The lattice strains from these extended defects result in distortions of Yb-tetrahedron. A change of Ti valance was not detected at the defects. Our findings provide new insights into understanding the nature of defects that are of great importance for the physical property studies of geometrically frustrated compounds. Furthermore, this work sheds light on the complicated core structure of superdislocations that have large Burgers vectors in oxides with complex unit cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

A study of radiation damage effects on the magnetic structure of bulk Iron

Defects, defect interactions, and defect dynamics in solids created by fast neutrons are known to have significant impact on the performance and lifetime of structural materials. A fundamental understanding of the radiation damage effects in solids is therefore of great importance in assisting the development of improved materials - materials with ultrahigh strength, toughness, and radiation resistance. In this presentation, we show our recent theoretical investigation on the magnetic structure evolution of bulk iron in the region of the radiation defects. We applied a linear scaling ab-initio method based on density functional theory with local spin density approximation, namely the locally self-consistent multiple scattering method (LSMS), to the study of magnetic moment distributions in a cascade at the damage peak and for a series of time steps as the interstitials and vacancies recombined. Atomic positions correspond to those in a low energy cascade in a 10|000 atom sample, in which the primary damage state and the evolution of all defects produced were simulated using molecular dynamics with empirical, embedded-atom inter-atomic potentials. We will discuss how a region of affected moments expands and then recedes in response to a cascade evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Surface-resistance measurements using superconducting stripline resonators

We present a method to measure the absolute surface resistance of conductive samples at a set of GHz frequencies with superconducting lead stripline resonators at temperatures 1–6 K. The stripline structure can easily be applied for bulk samples and allows direct calculation of the surface resistance without the requirement of additional calibration measurements or sample reference points. We further describe a correction method to reduce experimental background on high-Q resonance modes by exploiting TEM-properties of the external cabling. We then show applications of this method to the reference materials gold, tantalum, and tin, which include the anomalous skin effect and conventional superconductivity. Furthermore, we extract the complex optical conductivity for an all-lead stripline resonator to find a coherence peak and the superconducting gap of lead.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Hydrogen adsorption and anomalous electronic properties of nitrogen-doped graphene

We investigate hydrogen adsorption effects on stabilities and electronic properties of nitrogen defects in graphene using first-principles electronic-structure calculations within the density-functional theory. We find that the adsorption of hydrogen atoms on the pyridine-type nitrogen defects in graphene becomes energetically favorable, whereas in the case of the substitutional nitrogen defect the hydrogen adsorption becomes unfavorable. We also find that a transition from p-type to n-type doping properties occurs by hydrogen adsorption on the pyridine-type defects, suggesting that even the carrier type is controllable in nitrogen-doped graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Experimental determination of radiated internal wave power without pressure field data

We present a method to determine, using only velocity field data, the time-averaged energy flux (J) and total radiated power P for two-dimensional internal gravity waves. Both (J) and P are determined from expressions involving only a scalar function, the stream function ψ. We test the method using data from a direct numerical simulation for tidal flow of a stratified fluid past a knife edge. The results for the radiated internal wave power given by the stream function method agree to within 0.5% with results obtained using pressure and velocity data from the numerical simulation. The results for the radiated power computed from the stream function agree well with power computed from the velocity and pressure if the starting point for the stream function computation is on a solid boundary, but if a boundary point is not available, care must be taken to choose an appropriate starting point. We also test the stream function method by applying it to laboratory data for tidal flow past a knife edge, and the results are found to agree with the direct numerical simulation. The supplementary material includes a Matlab code with a graphical user interface that can be used to compute the energy flux and power from two-dimensional velocity field data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗