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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Direct writing of ferroelectric domains on strontium barium niobate crystals using focused ultraviolet laser light

We report ferroelectric domain inversion in strontium barium niobate (SBN) single crystals by irradiating the surface locally with a strongly focused ultraviolet (UV) laser beam. The generated domains are investigated using piezoresponse force microscopy. We propose a simple model that allows predicting the domain width as a function of the irradiation intensity, which indeed applies for both SBN and LiNbO{sub 3}. Evidently, though fundamentally different, the domain structure of both SBN and LiNbO{sub 3} can be engineered through similar UV irradiation.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Energy absorption of composite materials

Results of a study on the energy absorption characteristics of selected composite material systems are presented and the results compared with aluminum. Composite compression tube specimens were fabricated with both tape and woven fabric prepreg using graphite/epoxy (Gr/E), Kevlar (TM)/epoxy (K/E) and glass/epoxy (Gl/E). Chamfering and notching one end of the composite tube specimen reduced the peak load at initial failure without altering the sustained crushing load, and prevented catastrophic failure. Static compression and vertical impact tests were performed on 128 tubes. The results varied significantly as a function of material type and ply orientation. In general, the Gr/E tubes absorbed more energy than the Gl/E or K/E tubes for the same ply orientation. The 0/ + or - 15 Gr/E tubes absorbed more energy than the aluminum tubes. Gr/E and Gl/E tubes failed in a brittle mode and had negligible post crushing integrity, whereas the K/E tubes failed in an accordian buckling mode similar to the aluminum tubes. The energy absorption and post crushing integrity of hybrid composite tubes were not significantly better than that of the single material tubes.

Farley, G. L.↗
DOE OSTI2018

Nature‐Inspired Emerging Chiral Liquid Crystal Nanostructures: From Molecular Self‐Assembly to DNA Mesophase and Nanocolloids

Abstract Liquid crystals (LCs) are omnipresent in living matter, whose chirality is an elegant and distinct feature in certain plant tissues, the cuticles of crabs, beetles, arthropods, and beyond. Taking inspiration from nature, researchers have recently devoted extensive efforts toward developing chiral liquid crystalline materials with self‐organized nanostructures and exploring their potential applications in diverse fields ranging from dynamic photonics to energy and safety issues. In this review, an account on the state of the art of emerging chiral liquid crystalline nanostructured materials and their technological applications is provided. First, an overview on the significance of chiral liquid crystalline architectures in various living systems is given. Then, the recent significant progress in different chiral liquid crystalline systems including thermotropic LCs (cholesteric LCs, cubic blue phases, achiral bent‐core LCs, etc.) and lyotropic LCs (DNA LCs, nanocellulose LCs, and graphene oxide LCs) is showcased. The review concludes with a perspective on the future scope, opportunities, and challenges in these truly advanced functional soft materials and their promising applications.

Wang, Ling↗
DOE OSTI2022

Integrated lignocellulosic biorefinery for efficient production of furans and photothermal materials

Integrated lignocellulosic biorefineries offer a great potential to valorize all the components in lignocellulose into products, including fuels, chemicals, and materials. However, because of lignocellulose recalcitrance, conversion of bioresources remains a techno-economic challenge for many lignocellulosic biorefineries. In this work, we have proposed a sustainable and profitable biorefinery strategy for lignocellulose fractionation and conversion. In this design, a biphasic solvent consisting of a molten salt hydrate LiCl·4H 2 O and γ-valerolactone (GVL) was initially used for separating hemicellulose from lignocellulose. More interestingly, 100 wt% of biorefinery products from lignin were directly converted to functional photothermal materials by coordinating with Fe 3+ for solar-thermal-electricity conversion. Attributed to this rational design, we report the techno-economic analysis predicts a revenue of 439.3 USD by processing 100 kg of lignocellulosic biomass using the above developed method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Interface-induced multiferroism by design in complex oxide superlattices

Interfaces between materials present unique opportunities for the discovery of intriguing quantum phenomena. Here, we explore the possibility that, in the case of superlattices, if one of the layers is made ultrathin, unexpected properties can be induced between the two bracketing interfaces. We pursue this objective by combining advanced growth and characterization techniques with theoretical calculations. Using prototype La 2/3 Sr 1/3 MnO 3 (LSMO)/BaTiO 3 (BTO) superlattices, we observe a structural evolution in the LSMO layers as a function of thickness. Atomic-resolution EM and spectroscopy reveal an unusual polar structure phase in ultrathin LSMO at a critical thickness caused by interfacing with the adjacent BTO layers, which is confirmed by first principles calculations. Most important is the fact that this polar phase is accompanied by reemergent ferromagnetism, making this system a potential candidate for ultrathin ferroelectrics with ferromagnetic ordering. Monte Carlo simulations illustrate the important role of spin–lattice coupling in LSMO. These results open up a conceptually intriguing recipe for developing functional ultrathin materials via interface-induced spin–lattice coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Photo-catalytic Degradation and Sorption of Radio-cobalt from EDTA-Co Complexes Using Manganese Oxide Materials - 12220

The synthesised cryptomelane-type α-MnO{sub 2} was tested for its Co-57 uptake properties in UV-photo-reactor filled with 10 μM Co-EDTA solution with a background of 10 mM NaNO{sub 3}. High cobalt uptake of 96% was observed after 1 hour of UV irradiation. As for comparison, a well-known TiO{sub 2} (Degussa P25) was tested as reference material that showed about 92% cobalt uptake after six hours of irradiation in identical experiment conditions. It was also noted that the cobalt uptake on cryptomelane with out UV irradiation was modest, only about 10%. Decreasing the pH of the Co-EDTA solution had severe effects on the cobalt uptake mainly due to the rather high point of zero charge of the MnO{sub 2} surface (pzc at pH ∼4.5). Modifying the synthesis procedure we were able to produce a material that functioned well even in solution of pH 3 giving cobalt uptake of almost 99%. The known properties, catalytic and ion exchange, of manganese oxides were simultaneously used for the separation of EDTA complexed Co-57. Tunnel structured cryptomelane -type showed very fast and efficient Co uptake properties outperforming the well known and widely used Degussa P25 TiO{sub 2} in both counts. The layered structured manganese oxide, birnessite, reached also as high Co removal level as the reference material Degussa did but the reaction rate was considerably faster. Since the decontamination solutions are typically slightly acidic and the point of zero charge of the manganese oxides are rather high > pH 4.5 the material had to be modified. This modified material had tolerance to acidic solutions and it's Co uptake performance remained high in the solutions of lower pH (pH 3). Increasing the ion concentration of test solutions, background concentration, didn't affect the final Co uptake level; however, some changes in the uptake kinetics could be seen. The increase in EDTA/MoMO ratio was clearly reflected in the Co uptake curves. The obtained results of manganese oxide were very promising for the treatment of EDTA complexed Co solutions. The better performance values and cheaper production cost of manganese oxide, compared to titanium dioxide, is so big driving force that further studies on the material are evident. The possibilities for continuous treatment, instead of the fluidized bed -type batch experiment are investigated and the effects of other compounds affecting the de-complexation of Co-EDTA are further studied. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Defect formation and microstructure tuning via proton irradiation to control electrochemical and phase reversibility in layered battery materials

The reversibility of phase transformation influences the functionality of electrode materials in batteries. In many battery materials, nanosized grains favor phase reversibility but at the cost of cyclability due to aggravated side reactions with the electrolyte. Here, in this study, we present a novel approach to enhance the phase transformation reversibility of layered oxide cathodes, exemplified by Na 2/3 Fe 1/2 Mn 1/2 O 2 through proton irradiation. In addition to forming defects, proton irradiation at sufficiently high doses can subdivide single grains into multiple nanodomains without physically rupturing them. Hence, the single grains of the material assume a pseudo-secondary particle nature without reducing the overall grain size. Preserving the grain size is advantageous, as it reduces side reactions, which is not possible with conventional grain size reduction methods. While chemical transformations and defect formation induced through proton irradiation can influence the stability of battery materials, it is expected that structural reorganization due to cycling-induced phase transformation will be contained within these nanodomains. Such confinement of phase transformation is potentially responsible for enhancing the reversibility of layered oxide materials in our study. Thus, our study suggests that grain subdivision could become an effective microstructure tuning strategy for managing electrochemical cycling-induced phase changes in battery electrodes.

25 ENERGY STORAGE↗
NASA NTRS1998

Influence of Material Distribution on Impact Resistance of Hybrid Composites

Impact events occur in a wide variety of circumstances. A typical example is a bullet impacting a target made of composite material. These impact events produce time-varying loads on a structure that can result in damage. As a first step to understanding the damage resistance issue in composite laminates, an accurate prediction of the transient response during an impact event is necessary. The analysis of dynamic loadings on laminated composite plates has undergone considerable development recently. Rayleigh-Ritz energy method was used to determine the impact response of laminated plates. The impact response of composite plates using shear deformation plate theory was analyzed. In recent work a closed-form solution was obtained for a rectangular plate with four edges simply supported subjected to a center impact load using classical plate theory. The problem was further investigated and the analysis results compared of both classical plate theory and shear deformation theory, and found that classical plate theory predicts very accurate results for the range of small deformations considered. In this study, the influence of cross sectional material distribution on the comparative impact responses of hybrid metal laminates subjected to low and medium velocity impacts is investigated. A simple linear model to evaluate the magnitude of the impact load is proposed first, and it establishes a relation between the impact velocity and the impact force. Then a closed-form solution for impact problem is presented. The results were compared with the finite element analysis results. For an 11 layer-hybrid laminate, the impact response as a function of material distribution in cross-section is presented. With equal areal weight, the effect of the number of laminate layers on the impact resistance is also investigated. Finally, the significance of the presented results is discussed.

Abatan, Ayu↗
DOE OSTI2014

mBJLDA approach for optical properties of Nowontny-Juza LiMgZ (Z = P, As) compounds

First principles approach has been utilized to investigate electronic and optical properties of LiMgZ (Z = P, As) Newontny-Juza compounds. The exchange and correlation (XC) effects are taken into account by a semi local, orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA). The local orbital independent mBJ potential could provide better band gap/ HM gap due to its capability to catch the essentials of hybrid functionals. The positive values of real dielectric-function rule out the possibility of showing magnetism by these compounds and stabilize the semiconducting state. The shifting of peaks in optical spectra towards high energy is due to increasing indirect band gap from LiMgP to LiMgAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

High-throughput computation of electric polarization in solids via Berry flux diagonalization

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.

Poteshman, Abigail N. [University of Chicago, IL (↗
NASA NTRS2012

Functionally Graded Adhesives for Composite Joints

Adhesives with functionally graded material properties are being considered for use in adhesively bonded joints to reduce the peel stress concentrations located near adherend discontinuities. Several practical concerns impede the actual use of such adhesives. These include increased manufacturing complications, alterations to the grading due to adhesive flow during manufacturing, and whether changing the loading conditions significantly impact the effectiveness of the grading. An analytical study is conducted to address these three concerns. An enhanced joint finite element, which uses an analytical formulation to obtain exact shape functions, is used to model the joint. Furthermore, proof of concept testing is conducted to show the potential advantages of functionally graded adhesives. In this study, grading is achieved by strategically placing glass beads within the adhesive layer at different densities along the joint.

Stapleton, Scott E.↗
NASA NTRS2003

Residual Strength Analyses of Monolithic Structures

Finite-element fracture simulation methodology predicts the residual strength of damaged aircraft structures. The methodology uses the critical crack-tip-opening-angle (CTOA) fracture criterion to characterize the fracture behavior of the material. The CTOA fracture criterion assumes that stable crack growth occurs when the crack-tip angle reaches a constant critical value. The use of the CTOA criterion requires an elastic- plastic, finite-element analysis. The critical CTOA value is determined by simulating fracture behavior in laboratory specimens, such as a compact specimen, to obtain the angle that best fits the observed test behavior. The critical CTOA value appears to be independent of loading, crack length, and in-plane dimensions. However, it is a function of material thickness and local crack-front constraint. Modeling the local constraint requires either a three-dimensional analysis or a two-dimensional analysis with an approximation to account for the constraint effects. In recent times as the aircraft industry is leaning towards monolithic structures with the intention of reducing part count and manufacturing cost, there has been a consistent effort at NASA Langley to extend critical CTOA based numerical methodology in the analysis of integrally-stiffened panels.In this regard, a series of fracture tests were conducted on both flat and curved aluminum alloy integrally-stiffened panels. These flat panels were subjected to uniaxial tension and during the test, applied load-crack extension, out-of-plane displacements and local deformations around the crack tip region were measured. Compact and middle-crack tension specimens were tested to determine the critical angle (wc) using three-dimensional code (ZIP3D) and the plane-strain core height (hJ using two-dimensional code (STAGS). These values were then used in the STAGS analysis to predict the fracture behavior of the integrally-stiffened panels. The analyses modeled stable tearing, buckling, and crack branching at the integral stiffener using different values of critical CTOA for different material thicknesses and orientation. Comparisons were made between measured and predicted load-crack extension, out-of-plane displacements and local deformations around the crack tip region. Simultaneously, three-dimensional capabilities to model crack branching and to monitor stable crack growth of multiple cracks in a large thick integrally-stiffened flat panels were implemented in three-dimensional finite element code (ZIP3D) and tested by analyzing the integrally-stiffened panels tested at Alcoa. The residual strength of the panels predicted from STAGS and ZP3D code compared very well with experimental data. In recent times, STAGS software has been updated with new features and now one can have combinations of solid and shell elements in the residual strength analysis of integrally-stiffened panels.

Forth, Scott↗
NASA NTRS2004

Residual Strength Characterization of a Curved Integrally-Stiffened Panel

Over the years, Finite-element fracture simulation methodology has been very well established at NASA Langley to predict the residual strength of damaged aircraft structures. This methodology has been experimentally verified at NASA Langley for structures ranging from laboratory coupons up to full-scale built-up structural components with single and multiple-site damage cracking. The methodology uses the critical crack-tip-opening-angle (CTOA) fracture criterion to characterize the fracture behavior of the material. The CTOA fracture criterion assumes that stable crack growth occurs when the crack-tip angle reaches a constant critical value. The use of the CTOA criterion requires an elastic-plastic, finite-element analysis. The critical CTOA value is determined by simulating fracture behavior in laboratory specimens, such as a compact specimen, to obtain the angle that best fits the observed test behavior. The critical CTOA value appears to be independent of loading, crack length, and in-plane dimensions. However, it is a function of material thickness and local crack-front constraint. Modeling the local constraint requires either a three-dimensional analysis or a two-dimensional analysis with an approximation to account for the constraint effects. In recent times as the aircraft industry is leaning towards monolithic structures with the intension of reducing part count and manufacturing cost, there has been a consistent effort at NASA Langley to extend critical CTOA based numerical methodology in the analysis of integrally-stiffened panels. In this regard, a series of fracture tests were conducted on curved aluminum-alloy integrally-stiffened panels. These curved panels were subjected to uniaxial tension and pressure loading. During the test, applied load-crack extension, out-of-plane displacements and local deformations around the crack tip region were measured. Compact and middle-crack tension specimens were tested to determine the critical angle (psi(sub c) using three-dimensional code (ZIP3D) and the plane-strain core height (h(sub c)) using two-dimensional code (STAGS).

Seshadri, B. R.↗
DOE OSTI2023

Isotherm modeling and techno-economic analysis of a TSA moving bed process using a tetraamine-appended MOF for NGCC applications

Tetraamine-appended metal-organic frameworks (MOF) are a new family of amine-functionalized MOF materials that show potential for CO 2 capture from flue gas conditions relevant to natural gas combined cycle (NGCC) power plants. This work presents isotherm modeling of the tetraamine-appended MOF Mg 2 (dobpdc)(3-4-3)(dobpdc 4- =4,4'-dioxidobiphenyl-3,3'dicarboxylate;3-4-3=N,N'bis(3-aminopropyl)-1,4-diaminobutane), process modeling, scale up, and a techno-economic optimization of a moving bed Temperature Swing Adsorption (TSA) process for carbon capture using this sorbent. This MOF exhibits a unique two-step CO 2 adsorption profile in three different pressure ranges. Thus, arctangent-based logistic functions and, quadratic and Langmuir models were employed to represent such isotherm behavior. The results of the isotherm model show good fitting vs the experimental data with an RMSE of 0.41. Here, to model the carbon capture process, the isotherm model was embedded into a moving bed contactor model, and this was used to simulate a TSA CO 2 capture cycle and evaluate cost-optimal designs considering flue gas from a -650 MWe NGCC power plant. The capital cost model consists of CAPEX correlations for reactors, compressors, ducting, etc., while the operating costs include steam, water, chemicals, and electricity (following NETL's quality guidelines for energy systems studies). A techno-economic optimization of the capture system was performed by using NETL's Framework for the Optimization and Quantification of Uncertainty and Surrogates tool (FOQUS). Results suggest that a moving bed carbon capture system with tetraamine-appended MOF can be competitive compared to conventional MEA solvent-based capture processes for NGCC plants, when a heat recovery efficiency of at least 40% is achieved, and MOF materials can be produced at a cost below -$9/kg.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

Compared to oxides, the nitrides are relatively unexplored, making them a promising chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides, which often possess useful semiconducting properties for electronic and optoelectronic applications. However, such nitrogen-rich compounds are generally metastable, and the lack of a guiding theory for their synthesis has limited their exploration. Here, we review the remarkable metastability of observed nitrides, and examine the thermodynamics of how reactive nitrogen precursors can stabilize metastable nitrogen-rich compositions during materials synthesis. We map these thermodynamic strategies onto a predictive computational search, training a data-mined ionic substitution algorithm specifically for nitride discovery, which we combine with grand-canonical DFT-SCAN phase stability calculations to compute stabilizing nitrogen chemical potentials. We identify several new nitrogen-rich binary nitrides for experimental investigation, notably the transition metal nitrides Mn3N4, Cr3N4, V3N4, and Nb3N5, the main group nitride SbN, and the pernitrides FeN2, CrN2, and Cu2N2. By formulating rational thermodynamic routes to metastable compounds, we expand the search space for functional technological materials beyond equilibrium phases and compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

When Machine Learning Meets 2D Materials: A Review

The availability of an ever-expanding portfolio of 2D materials with rich internal degrees of freedom (spin, excitonic, valley, sublattice, and layer pseudospin) together with the unique ability to tailor heterostructures made layer by layer in a precisely chosen stacking sequence and relative crystallographic alignments, offers an unprecedented platform for realizing materials by design. However, the breadth of multi-dimensional parameter space and massive data sets involved is emblematic of complex, resource-intensive experimentation, which not only challenges the current state of the art but also renders exhaustive sampling untenable. To this end, machine learning, a very powerful data-driven approach and subset of artificial intelligence, is a potential game-changer, enabling a cheaper – yet more efficient – alternative to traditional computational strategies. It is also a new paradigm for autonomous experimentation for accelerated discovery and machine-assisted design of functional 2D materials and heterostructures. Here, the study reviews the recent progress and challenges of such endeavors, and highlight various emerging opportunities in this frontier research area.

2D materials↗
DOE OSTI2013

A FIRST LOOK AT THE AURIGA-CALIFORNIA GIANT MOLECULAR CLOUD WITH HERSCHEL AND THE CSO: CENSUS OF THE YOUNG STELLAR OBJECTS AND THE DENSE GAS

We have mapped the Auriga/California molecular cloud with the Herschel PACS and SPIRE cameras and the Bolocam 1.1 mm camera on the Caltech Submillimeter Observatory with the eventual goal of quantifying the star formation and cloud structure in this giant molecular cloud (GMC) that is comparable in size and mass to the Orion GMC, but which appears to be forming far fewer stars. We have tabulated 60 compact 70/160 {mu}m sources that are likely pre-main-sequence objects and correlated those with Spitzer and WISE mid-IR sources. At 1.1 mm, we find 18 cold, compact sources and discuss their properties. The most important result from this part of our study is that we find a modest number of additional compact young objects beyond those identified at shorter wavelengths with Spitzer. We also describe the dust column density and temperature structure derived from our photometric maps. The column density peaks at a few Multiplication-Sign 10{sup 22} cm{sup -2} (N {sub H2}) and is distributed in a clear filamentary structure along which nearly all of the pre-main-sequence objects are found. We compare the young stellar object surface density to the gas column density and find a strong nonlinear correlation between them. The dust temperature in the densest parts of the filaments drops to {approx}10 K from values {approx}14-15 K in the low-density parts of the cloud. We also derive the cumulative mass fraction and probability density function of material in the cloud, which we compare with similar data on other star-forming clouds.

79 ASTRONOMY AND ASTROPHYSICS↗