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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The effects of oxygen pressure on disordering and magneto-transport properties of Ba{sub 2}FeMoO{sub 6} thin films grown via pulsed laser deposition

Epitaxial Ba{sub 2}FeMoO{sub 6} thin films were grown via pulsed laser deposition under low oxygen pressure and their structural, chemical, and magnetic properties were examined, focusing on the effects of oxygen pressure. The chemical disorder, off-stoichiometry in B site cations (Fe and Mo) increased with increasing oxygen pressure and thus magnetic properties were degraded. Interestingly, in contrast, negative magneto-resistance, which is the characteristics of this double perovskite material, was enhanced with increasing oxygen pressure. It is believed that phase segregation of highly disordered thin films is responsible for the increased magneto-resistance of thin films grown at high oxygen pressure. The anomalous Hall effect, which behaves hole-like, was also observed due to spin-polarized itinerant electrons under low magnetic field below 1 T and the ordinary electron-like Hall effect was dominant at higher magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Engineering the mechanical properties of ultrabarrier films grown by atomic layer deposition for the encapsulation of printed electronics

Direct deposition of barrier films by atomic layer deposition (ALD) onto printed electronics presents a promising method for packaging devices. Films made by ALD have been shown to possess desired ultrabarrier properties, but face challenges when directly grown onto surfaces with varying composition and topography. Challenges include differing nucleation and growth rates across the surface, stress concentrations from topography and coefficient of thermal expansion mismatch, elastic constant mismatch, and particle contamination that may impact the performance of the ALD barrier. In such cases, a polymer smoothing layer may be needed to coat the surface prior to ALD barrier film deposition. We present the impact of architecture on the performance of aluminum oxide (Al{sub 2}O{sub 3})/hafnium oxide (HfO{sub 2}) ALD nanolaminate barrier films deposited on fluorinated polymer layer using an optical calcium (Ca) test under damp heat. It is found that with increasing polymer thickness, the barrier films with residual tensile stress are prone to cracking resulting in rapid failure of the Ca sensor at 50 °C/85% relative humidity. Inserting a SiN{sub x} layer with residual compressive stress between the polymer and ALD layers is found to prevent cracking over a range of polymer thicknesses with more than 95% of the Ca sensor remaining after 500 h of testing. These results suggest that controlling mechanical properties and film architecture play an important role in the performance of direct deposited ALD barriers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Magnetic and structural properties of ferromagnetic Fe{sub 5}PB{sub 2} and Fe{sub 5}SiB{sub 2} and effects of Co and Mn substitutions

Crystallographic and magnetic properties of Fe{sub 5}PB{sub 2}, Fe{sub 4}CoPB{sub 2}, Fe{sub 4}MnPB{sub 2}, Fe{sub 5}SiB{sub 2}, Fe{sub 4}CoSiB{sub 2}, and Fe{sub 4}MnSiB{sub 2} are reported. All adopt the tetragonal Cr{sub 5}B{sub 3} structure-type and are ferromagnetic at room temperature with easy axis of magnetization along the c-axis. The spin reorientation in Fe{sub 5}SiB{sub 2} is observed as an anomaly in the magnetization near 170 K and is suppressed by substitution of Co or Mn for Fe. The silicides are found to generally have larger magnetic moments than the phosphides, but the data suggest smaller magnetic anisotropy in the silicides. Cobalt substitution reduces the Curie temperatures by more than 100 K and ordered magnetic moments by 16%–20%, while manganese substitution has a much smaller effect. This suggests Mn moments align ferromagnetically with the Fe and that Co does not have an ordered moment in these structures. Anisotropic thermal expansion is observed in Fe{sub 5}PB{sub 2} and Fe{sub 5}SiB{sub 2}, with negative thermal expansion seen along the c-axis of Fe{sub 5}SiB{sub 2}. First principles calculations of the magnetic properties of Fe{sub 5}SiB{sub 2} and Fe{sub 4}MnSiB{sub 2} are reported. The results, including the magnetic moment and anisotropy, are in good agreement with experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Properties of coupled-cluster equations originating in excitation sub-algebras

In this paper we discuss properties of single-reference coupled cluster (CC) equations associated with the existence of nilpotent sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion where the cluster amplitudes associated with these sub-algebras can be obtained by solving corresponding eigenvalue problem. For closed-shell formulations analyzed in this paper, the hybrid representation of CC equations provides a natural way for extending concepts behind actives-spaces and seniority numbers to provide more accurate description of electron correlation effects. Moreover, new representation can be utilized to re-define iterative algorithms used to solve CC equations, especially for though cases defined by the presence of strong static and dynamic correlation effects. We will also explore invariance properties associated with the nilpotent sub-algebras to define a new class of CC approximations referred in this paper to as the nilpotent-flow-based CC methods. We illustrate the performance of these methods on the example of ground- and excited-state calculations for commonly used small benchmark systems.

Kowalski, Karol↗
DOE OSTI2019

Simultaneous scanning near-field optical and X-ray diffraction microscopy for correlative nanoscale structure-property characterization

A multimodal imaging instrument has been developed that integrates scanning near-field optical microscopy with nanofocused synchrotron X-ray diffraction imaging. The instrument allows for the simultaneous nanoscale characterization of electronic/near-field optical properties of materials together with their crystallographic structure, facilitating the investigation of local structure–property relationships. The design, implementation and operating procedures of this instrument are reported. The scientific capabilities are demonstrated in a proof-of-principle study of the insulator–metal phase transition in samarium sulfide (SmS) single crystals induced by applying mechanical pressure via a scanning tip. The multimodal imaging of an in situ tip-written region shows that the near-field optical reflectivity can be correlated with the heterogeneously transformed structure of the near-surface region of the crystal.

insulator–metal transitions↗
DOE OSTI2018

Effect of Cr Spacer on Structural and Magnetic Properties of Fe/Gd Multilayers

Here, we analyze the role of a thin Cr spacer between Fe and Gd layers on the structure and magnetic properties of a [Fe(35 Å)/Cr(t Cr )/Gd(50 Å)/Cr(t Cr )] 12 superlattice. Samples without the Cr spacer (t Cr = 0) and with a thin spacer (t Cr = 4 Å) are investigated using X-ray diffraction, polarized neutron and resonance X-ray magnetic reflectometry, static magnetometry, magneto-optical Kerr effect, and ferromagnetic resonance techniques. Magnetic properties are studied experimentally in a wide temperature range 4–300 K and analyzed theoretically using numerical simulation on the basis of the mean-field model. We show that a reasonable agreement with the experimental data can be obtained considering temperature dependence of the effective field parameter in gadolinium layers. In conclusion, the analysis of the experimental data shows that besides a strong reduction of the antiferromagnetic coupling between Fe and Gd, the introduction of Cr spacers into Fe/Gd superlattice leads to modification of both structural and magnetic characteristics of the ferromagnetic layers.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Evaluating Transport Properties and Ionic Dissociation of LiPF 6 in Concentrated Electrolyte

The presence of lithium hexafluorophosphate (LiPF 6 ) ion pairs in carbonate-based electrolyte solutions is widely accepted in the field of battery electrolyte research and is expected to affect solution transport properties. No existing techniques are capable of directly quantifying salt dissociation in these solutions. Previous publications by others have provided estimates of dissociation degrees using dilute solution theory and pulsed field gradient nuclear magnetic resonance spectroscopy (PFG-NMR) measurements of self-diffusivity. However, the behavior of a concentrated electrolyte solution can deviate significantly from dilute solution theory predictions. This paper, for the first time, instead uses Onsager–Stefan–Maxwell concentrated solution theory and the generalized Darken relation with PFG-NMR measurements to quantify the degrees of dissociation in electrolyte solutions (LiPF 6 in ethylene carbonate/diethyl carbonate, 1:1 by weight). At LiPF 6 concentrations ranging from 0.1 M to 1.5 M, the salt dissociation degree is found to range from 61% to 37%. Finally, transport properties are then calculated through concentrated solution theory with corrections for these significant levels of ion pairing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

False Beliefs about the Overarching Properties and Overarching Properties Related Arguments

False beliefs about new ideas are not new. They happen all the time, for a wide variety of reasons. Although the Overarching Properties are solidly grounded in time-honored principles, they constitute a novel expression of those ideas, and newness-based false beliefs about them are to be expected. Similarly, although Overarching Properties Related Arguments are solidly grounded in thousands of years of study of the principles of argumentation, they introduce concepts and applications that are novel to many engineers and engineering managers. So, false beliefs about them are also to be expected. Indeed, false beliefs have arisen and are spreading in the wild about both the Overarching Properties and Overarching Properties Related Arguments. This paper seeks to dispel three known false beliefs about each concept.

overarching properties↗
DOE OSTI2024

Use of a Lignin-Based Admixture for Tailoring the Rheological Properties of Mortars for 3D Printing: Preprint

Efforts toward decarbonizing construction materials and industrial processes related to cement and concrete can be aided via multifaceted approaches that target alternative admixtures as well as precision control of fabrication. Chemical admixtures for water reduction have played a crucial role in the development of advanced concrete mixtures. Newer biomass processing techniques developed for aviation fuel production from corn stover biomass produce a more reactive lignin byproduct that is suitable for chemical modifications to mimic the properties of polycarboxylate ether admixtures with a smaller carbon footprint. The present study examines the use of lignin-based water-reducing admixture in cement pastes and mortar mixtures for 3D printing. The experimental program explores the use of different dosages of lignin-based admixture to produce 3D-printed samples with appropriate extrudability and buildability. The rheological characterization was performed to determine the flow curve of various mixtures. Finally, the heat of hydration of cement pastes was monitored via isothermal calorimetry to assess the impact of lignin-based admixtures on the hydration process of cement. The results of this study indicate that the use of biomass by-products, such as lignin-based admixtures have great potential to effectively control the fresh-state properties of cement-based materials.

bio-based admixtures↗
DOE OSTI2019

Insights into the physical and chemical properties of a cement-polymer composite developed for geothermal wellbore applications

To isolate injection and production zones from overlying formations and aquifers during geothermal operations, cement is placed in the annulus between well casing and formations. Wellbore cement can fracture due to chemical and physical stress. A polymer-cement (composite) with self-healing properties, stable at high temperatures, was recently developed by our group. Here we present data on the elemental distribution, mineral composition, internal microstructure, and tensile elasticity of this composite and how it compares to cement without polymer (control cement). Entrapped air porosity was similar between control cement (0.44% by volume) and composite (0.22% by volume). Total voids increased with polymer content in the cement (10% and 25% composite), and polymer was found to fill most of these voids. Polymer appears to act as a (cement hydration) retarder increasing the amount of unhydrated silicate minerals in the matrix. Tensile elasticity was improved for composites as compared to control cement, suggesting that the composite materials perform better under mechanical stress. Density-functional calculations reproduce the drop in Young’s modulus by about 60% observed experimentally when polymer is added to the cement. In addition, calculations indicate that the bonding interactions between the cement and polymer remain stable over the range of strain studied.

Rod, Kenton A. (ORCID:0000000318189094)↗
DOE OSTI2015

Effective properties of a fly ash geopolymer: Synergistic application of X-ray synchrotron tomography, nanoindentation, and homogenization models

Microstructural and micromechanical investigation of a fly ash-based geopolymer using: (i) synchrotron X-ray tomography (XRT) to determine the volume fraction and tortuosity of pores that are influential in fluid transport, (ii) mercury intrusion porosimetry (MIP) to capture the volume fraction of smaller pores, (iii) scanning electron microscopy (SEM) combined with multi-label thresholding to identify and characterize the solid phases in the microstructure, and (iv) nanoindentation to determine the component phase elastic properties using statistical deconvolution, is reported in this paper. The phase volume fractions and elastic properties are used in multi-step mean field homogenization (Mori–Tanaka and double inclusion) models to determine the homogenized macroscale elastic modulus of the composite. The homogenized elastic moduli are in good agreement with the flexural elastic modulus determined on macroscale paste beams. The combined use of microstructural and micromechanical characterization tools at multiple scales provides valuable information towards the material design of fly ash geopolymers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Sorbent Material Property Requirements for On-Board Hydrogen Storage for Automotive Fuel Cell Systems.

Material properties required for on-board hydrogen storage in cryogenic sorbents for use with automotive polymer electrolyte membrane (PEM) fuel cell systems are discussed. Models are formulated for physical, thermodynamic and transport properties, and for the dynamics of H-2 refueling and discharge from a sorbent bed. A conceptual storage configuration with in-bed heat exchanger tubes, a Type-3 containment vessel, vacuum insulation and requisite balance-of-plant components is developed to determine the peak excess sorption capacity and differential enthalpy of adsorption for 5.5 wt% system gravimetric capacity and 55% well-to-tank (WTT) efficiency. The analysis also determines the bulk density to which the material must be compacted for the storage system to reach 40 g.L-1 volumetric capacity. Thermal transport properties and heat transfer enhancement methods are analyzed to estimate the material thermal conductivity needed to achieve 1.5 kg.min(-1) H-2 refueling rate. Operating temperatures and pressures are determined for 55% WTT efficiency and 95% usable H-2. Needs for further improvements in material properties are analyzed that would allow reduction of storage pressure to 50 bar from 100 bar, elevation of storage temperature to 175-200 K from 150 K, and increase of WTT efficiency to 57.5% or higher.

Ahluwalia, R. K.↗
DOE OSTI2016

Influence of processing on the microstructure and mechanical properties of 14YWT

The investigation of the mechanical alloying (MA) conditions for producing the advanced oxide dispersion strengthened (ODS) 14YWT ferritic alloy led to significant improvements in balancing the strength, ductility and fracture toughness properties while still maintaining the salient microstructural features consisting of ultra-fine grains and high concentration of Y-, Ti- and O-enriched nanoclusters. The implemented changes to the processing conditions included reducing the contamination of the powder during ball milling, applying a pre-extrusion annealing treatment on the ball milled powder and exploring different extrusion temperatures at 850 C (SM170 heat), 1000 C (SM185) and 1150 C (SM200). The microstructural studies of the three 14YWT heats showed similarities in the dispersion of nanoclusters and sub-micron size grains, indicating the microstructure was insensitive to the different extrusion conditions. Compared to past 14YWT heats, the three new heats showed lower strength, but higher ductility levels between 25 and 800 C and significantly higher fracture toughness values between 25 C and 700 C. The lower contamination levels of O, C and N achieved with improved ball milling conditions plus the slightly larger grain size were identified as important factors for improving the balance in mechanical properties of the three heats of 14YWT.

Hoelzer, D. T.↗
DOE OSTI2016

Thermophysical property and pore structure evolution in stressed and non-stressed neutron irradiated IG-110 nuclear graphite

The nuclear graphite, IG-110, was irradiated with and without a compressive load of 5 MPa at ~400 *C up to 9.3E25 n/m2 (E > 0.1 MeV). Following irradiation physical properties were studied to compare the effect of graphite irradiation on microstructure developed under compression and in stress-free conditions. Properties included: dimensional change, thermal conductivity, dynamic modulus, and CTE. The effect of stress on open internal porosity was determined through nitrogen adsorption. The IG-110 graphite experienced irradiation-induced creep that is differentiated from irradiation-induced swelling. Irradiation under stress resulted in somewhat greater thermal conductivity and coefficient of thermal expansion. While a significant increase in dynamic modulus occurs, no differentiation between materials irradiated with and without compressive stress was observed. Nitrogen adsorption analysis suggests a difference in pore evolution in the 0.3e40 nm range for graphite irradiated with and without stress, but this evolution is seen to be a small contributor to the overall dimensional change.

Snead, Lance↗