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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Characterization of growth and development of sorghum genotypes with differential susceptibility to Striga hermonthica

Two sorghum varieties, Shanqui Red (SQR) and SRN39, have distinct levels of susceptibility to the parasitic weed Striga hermonthica, which have been attributed to different strigolactone composition within their root exudates. Root exudates of the Striga-susceptible variety Shanqui Red (SQR) contain primarily 5-deoxystrigol, which has a high efficiency for inducing Striga germination. SRN39 roots primarily exude orobanchol, leading to reduced Striga germination and making this variety resistant to Striga. The structural diversity in exuded strigolactones is determined by a polymorphism in the LOW GERMINATION STIMULANT 1 (LGS1) locus. Yet, the genetic diversity between SQR and SRN39 is broad and has not been addressed in terms of growth and development. Here, we demonstrate additional differences between SQR and SRN39 by phenotypic and molecular characterization. A suite of genes related to metabolism was differentially expressed between SQR and SRN39. Increased levels of gibberellin precursors in SRN39 were accompanied by slower growth rate and developmental delay and we observed an overall increased SRN39 biomass. The slow-down in growth and differences in transcriptome profiles of SRN39 were strongly associated with plant age. Additionally, enhanced lateral root growth was observed in SRN39 and three additional genotypes exuding primarily orobanchol. In summary, we demonstrate that the differences between SQR and SRN39 reach further than the changes in strigolactone profile in the root exudate and translate into alterations in growth and development.

09 BIOMASS FUELS↗
DOE OSTI2024

Evolving dual-trait EPSP synthase variants using a synthetic yeast selection system

The enzyme 5-enolpyruvylshikimate-3-phosphate synthase (EPSPS) functions in the shikimate pathway which is responsible for the production of aromatic amino acids and precursors of other essential secondary metabolites in all plant species. EPSPS is also the molecular target of the herbicide glyphosate. While some plant EPSPS variants have been characterized with reduced glyphosate sensitivity and have been used in biotechnology, the glyphosate insensitivity typically comes with a cost to catalytic efficiency. Thus, there exists a need to generate additional EPSPS variants that maintain both high catalytic efficiency and high glyphosate tolerance. Here, we create a synthetic yeast system to rapidly study and evolve heterologous EPSP synthases for these dual traits. Using known EPSPS variants, we first validate that our synthetic yeast system is capable of recapitulating growth characteristics observed in plants grown in varying levels of glyphosate. Next, we demonstrate that variants from mutagenesis libraries with distinct phenotypic traits can be isolated depending on the selection criteria applied. By applying strong dual-trait selection pressure, we identify a notable EPSPS mutant after just a single round of evolution that displays robust glyphosate tolerance (K i of nearly 1 mM) and improved enzymatic efficiency over the starting point (~2.5 fold). Finally, we show the crystal structure of corn EPSPS and the top resulting mutants and demonstrate that certain mutants have the potential to outperform previously reported glyphosate-resistant EPSPS mutants, such as T102I and P106S (denoted as TIPS), in whole-plant testing. Altogether, this platform helps explore the trade-off between glyphosate resistance and enzymatic efficiency.

Science & Technology - Other Topics↗
NASA NTRS2015

Airborne Measurements and Emission Estimates of Greenhouse Gases and Other Trace Constituents From the 2013 California Yosemite Rim Wildfire

This paper presents airborne measurements of multiple atmospheric trace constituents including greenhouse gases (such as CO2, CH4, O3) and biomass burning tracers (such as CO, CH3CN) downwind of an exceptionally large wildfire. In summer 2013, the Rim wildfire, ignited just west of the Yosemite National Park, California, and burned over 250,000 acres of the forest during the 2-month period (17 August to 24 October) before it was extinguished. The Rim wildfire plume was intercepted by flights carried out by the NASA Ames Alpha Jet Atmospheric eXperiment (AJAX) on 29 August and the NASA DC-8, as part of SEAC4RS (Studies of Emissions, Atmospheric Composition, Clouds and Climate Coupling by Regional Surveys), on 26 and 27 August during its intense, primary burning period. AJAX revisited the wildfire on 10 September when the conditions were increasingly smoldering, with slower growth. The more extensive payload of the DC-8 helped to bridge key measurements that were not available as part of AJAX (e. g. CO). Data analyses are presented in terms of emission ratios (ER), emission factors (EF) and combustion efficiency and are compared with previous wildfire studies. ERs were 8.0 ppb CH4/(ppm CO2) on 26 August, 6.5 ppb CH4 (ppm CO2)1 on 29 August and 18.3 ppb CH4 (ppm CO2)1 on 10 September 2013. The increase in CH4 ER from 6.5 to 8.0 ppb CH4/(ppm CO2) during the primary burning period to 18.3 ppb CH4/(ppm CO2) during the fire's slower growth period likely indicates enhanced CH4 emissions from increased smoldering combustion relative to flaming combustion. Given the magnitude of the Rim wildfire, the impacts it had on regional air quality and the limited sampling of wildfire emissions in the western United States to date, this study provides a valuable dataset to support forestry and regional air quality management, including observations of ERs of a wide number of species from the Rim wildfire.

Yates, E. L.↗
DOE OSTI2025

A structural analysis of ordered Cs3Sb films grown on single crystal graphene and silicon carbide substrates

Alkali antimonides are well established as high efficiency, low intrinsic emittance photocathodes for accelerators and photon detectors. However, conventionally grown alkali antimonide films are polycrystalline with surface disorder and roughness that can limit achievable beam brightness. Ordering the crystalline structure of alkali antimonides has the potential to deliver higher brightness electron beams by reducing surface disorder and enabling the engineering of material properties at the level of atomic layers. In this report, we demonstrate the growth of ordered Cs3Sb films on single crystal substrates 3C-SiC and graphene-coated 4H-SiC using pulsed laser deposition and conventional thermal evaporation growth techniques. The crystalline structures of the Cs3Sb films were examined using reflection high energy electron diffraction and x-ray diffraction diagnostics, while film thickness and roughness estimates were made using x-ray reflectivity. With these tools, we observed ordered domains in less than 10 nm thick films with quantum efficiencies greater than 1% at 530 nm. Moreover, we identify structural features such as Laue oscillations indicative of highly ordered films. We found that Cs3Sb films grew with flat, fiber-textured surfaces on 3C-SiC and with multiple ordered domains and sub-nanometer surface roughness on graphene-coated 4H-SiC under our growth conditions. We identify the crystallographic orientations of Cs3Sb grown on graphene-coated 4H-SiC substrates and discuss the significance of examining the crystal structure of these films for growing epitaxial heterostructures in future experiments.

36 MATERIALS SCIENCE↗
NASA NTRS2016

LED Lighting and Plant Growth: Supplemental LED Effects on Development

The growth of plants aboard the International Space Station (ISS) will play a pivotal role in advancing human space exploration to further uncharted destinations. Not only will plants be useful for oxygen production and carbon dioxide reduction, they will also serve as a supplemental food source for the astronaut diet. Research indicates that the most efficient way for these crops to be grown is by using electric lighting – specifically light-emitting diodes (LED) due to their several unique advantages. One of these advantages includes the potential for selecting certain wavelengths. By isolating certain lights, the effects of specific wavelengths on plant growth can be made clearer. This research project examined plant morphology, chlorophyll, biomass production, and nutrient synthesis in ‘Outredgeous’ red romaine lettuce grown under six LED light treatments of white (W), W + blue (B), W + green (G), W + red (R), W + far red (FR), and a Heliospectra lamp (Helio) (-composed of B+G+R+FR LEDs without W LEDS-). It was consistently found that the lettuce grown under the Helio, W + FR, W + R, and W + G treatments all showed improved physiology in terms of shoot length, shoot diameter, fresh mass, and dry mass relative to the W control. The Helio, W + FR, and W + G treatments exhibited significantly larger leaf areas while the Helio and W + FR treatments also produced more leaves on average at 28 days after planting (DAP). The W (control) and W + B treatments showed the highest accumulation of chlorophyll at 28 DAP. In conclusion, lettuce grown under the Helio treatment may be the overall most beneficial for supplementing the astronaut diet in terms of total edible biomass produced in a 28 day crop cycle.

LED↗
DOE OSTI2020

Electrolyte design for Li metal-free Li batteries

Li metal, with the lowest thermodynamically achievable negative electrochemical potential and the highest specific capacity (3860 mAh g -1 ), is the ultimate anode choice for Li batteries. However, the highest reported Li plating/stripping Coulombic efficiency (CE) of 99.5% after extensive efforts is still too low for the Li metal-free (all the Li metal in cycling comes from cathode, without anode pre-lithiation) Li metal batteries. The low CE is attributed to both non-uniform Li plating/stripping on the lithiophobic Cu current collector and Li dendrite growth through lithiophilic organic–inorganic solid electrolyte interphase (SEI) formed in carbonate electrolytes. Here, we use a lithiophilic Bismuth graphite blend (Bi–Gr) substrate to replace lithiophobic Cu current collector to seed a uniform Li nucleation, and form a lithiophobic LiF-rich SEI rather than lithiophilic organic-rich SEI to suppress Li dendrite growth. Molecular dynamics simulations reveal the preferential reduction of anions in 2.0 M LiPF 6 in tetrahydrofuran/2-methyl tetrahydrofuran (2.0 M LiPF 6 –mixTHF) electrolyte to generate LiF-rich SEI on plated Li. Bi–Gr substrate and 2.0 M LiPF 6 –mixTHF electrolyte enable the Li anodes to achieve a record high CE of 99.83% at a high capacity of 1.0 mAh cm -2 and current of 0.5 mA cm -2 . The Bi particles serve as dispersed nucleation centers that promote uniform Li deposition with strong adhesion to the substrate to avoid dead Li, while the lithiophobic LiF-rich SEI promotes lateral Li growth and suppresses the vertical Li dendrite growth even at a high current density of 3.0 mA cm -2 and high areal capacities of 3.0 mAh cm -2 . The regulation of Li nucleation and growth enables the Li metal-free LiFePO 4 full cells to achieve 100 cycles at a practical areal capacity of >2.0 mAh cm -2 . This article highlights the benefits of simultaneous substrate design to improve Li nucleation and electrolyte design to promote lithiophobic SEI growth, enabling a promising and practical route Li metal-free Li metal batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Experimental longitudinal emittance manipulation using laser-based photoionization in the Fermilab Linac

A series of simulations and beam studies were conducted at Fermilab’s linear accelerator to evaluate the effectiveness of longitudinal emittance control via laser-induced photoionization. While similar laser techniques have been employed at Fermilab to enhance injection and extraction efficiency into the Booster, the work presented here focuses on extending these methods to bunch-by-bunch manipulation. This approach utilizes fine-scale correction of the H- bunches’ longitudinal spatial distribution. In theory, loosely confined particles in longitudinal phase space contribute to emittance growth during acceleration. By selectively removing these outlying particles through laser scraping (H- + γ → H + e-), this growth can be reduced. This report presents experimental results from both symmetric and asymmetric longitudinal scraping of H⁻ bunches in the Fermilab linac, which were subsequently injected into Booster, and evaluates the broader applicability of this method for future high-intensity accelerator operations.

Landon, Parker [Boston U.; Fermilab]↗
DOE OSTI2020

MOCVD Growth and Characterization of ZnSnN 2

Since the first few reports of its synthesis in 2011 and 20121-3, interest in ZnSnN 2 for diverse applications, including photovoltaics1,3,4, visible light photocatalysis5, and optoelectronics, has been growing. Novel nitride-based LED device designs promise high gains in efficiency at emission wavelengths into the green, amber and even red.6-8 Their realization requires the precise insertion of an ultrathin layer of ZnGeN 2 or ZnSnN 2 into the active region of an InGaAs-GaAs LED structure. While thin films of ZnSnN 2 have been synthesized by RF sputtering1,9 and by MBE 2,10,11, and thin films of ZnGeN 2 , ZnSiN 2 and their alloys by MOCVD, the synthesis of ZnSnN 2 thin films by MOCVD has not yet been reported. It is a challenging goal, given the narrow temperature window between efficient activation of ammonia and the thermal decomposition of ZnSnN 2 at near-atmospheric pressures. We report here the results of studies of ZnSnN 2 films grown on r- and c-plane sapphire substrates, GaN templates on sapphire, and In 0.15 Ga 0.85 N templates on GaN-on-sapphire, at temperatures from 500 °C to 560 °C, using tetramethyltin (TMSn), diethylzinc (DEZn), germane and ammonia. Chamber pressures were varied between 200 and 500 torr. In addition, the ratios of the cation precursors and the total cation-to-anion precursor ratios were varied. Single crystal growth, as evidenced by 2θ-ω x-ray diffraction scans, was achieved on all of these substrates. Wurtzitic (0002) ZnSnN 2 diffraction were observed at 2θ ~ 32.90 for the samples grown on c-sapphire, GaN (0001) and InGaN (0001) templates, and wurtzitic (11-20) peak at 2θ ~ 54.80 for the films grown on r-sapphire. Higher pressures and higher temperatures promoted better crystallinity and more continuous films, as revealed by scanning electron microscopy (SEM) images and 2θ-ω x-ray diffraction peak widths and intensities. Crystal quality was observed to be highly dependent on growth temperature. For example, in one series a 10 °C change in growth temperature resulting in a factor of 15 increase in diffraction peak intensity. SEM images show that films grown on the GaN templates had better uniformity in nucleation than those grown on sapphire. The presence of satellite peaks around the Bragg peak in the XRD 2θ-ω scan for a film grown on a GaN template, and the absence of satellite peaks for the films grown simultaneously on c- and r-sapphire, also indicate superior quality for the film grown on GaN. HAADF-STEM images of films grown on these templates showed smooth interfaces at the film-substrate boundary and show growth rates as high as 167 nm/h, considerably higher than reported previously for MBE growth.9,10 Electron diffraction patterns show single crystallinity. Rocking curves show FWHM as low as 0.100. RMS surfaces roughnesses, measured by atomic force microscopy, are of the order of 3 nm for 1µm x 1µm areas. Current work is focusing on optimizing growth on InGaN templates. These templates are promising for their relatively lower lattice mismatch with ZnSnN 2 . Their use is a next step toward producing LED device structures.

Jayatunga, Benthara Hewage Dinushi↗
DOE OSTI2026

Effect of Initiator Density, Catalyst Concentration, and Surface Curvature on the Uniformity of Polymers Grafted from Spherical Nanoparticles

Polymer-grafted nanoparticles (PGNPs) are versatile hybrid materials whose properties critically depend on brush dimensions, uniformity, and grafting density. Herein, we systematically investigated how initiator density, catalyst concentration, and nanoparticle curvature govern the growth of poly(methyl methacrylate) (PMMA) brushes grafted from spherical SiO 2 nanoparticles via surface-initiated activators regenerated by electron transfer atom transfer radical polymerization (SI-ARGET ATRP). By tuning the initiator density through a combination of “active” and “dummy” silane initiators anchored on the nanoparticles’ surface and controlling the catalyst concentration, we reveal that increased initiator crowding and smaller surface curvature amplify steric hindrance, leading to decreased initiation efficiency and broader molecular weight distributions. Correlation with the corresponding unattached chains by ARGET ATRP suggests the presence of permanently inaccessible (“buried”) initiation sites, which are a characteristic of surface-grafted systems. At sufficient Cu catalyst concentrations, uniform brush growth is attained across different initiator densities, whereas decreased catalyst concentrations accentuate nonconcurrent initiation and propagation. These findings provide mechanistic insights into the interplay of initiator density, catalyst concentration, and surface curvature, offering design principles for tailoring the PGNP architecture. These results can guide the structural engineering of densely grafted surfaces, including nanoparticles and flat substrates, for applications in nanocomposites, photonics, and functional coatings.

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

Synthesis challenges, thermodynamic stability, and growth kinetics of La–Si–P ternary compounds

Although many new compounds have been recently predicted with the help of machine learning, the successful experimental synthesis of these compounds remains challenging. Computational insights about the thermodynamic stability and phase formation kinetics among the ground state and competing metastable phases are highly desirable to rationalize and attempt to overcome synthesis challenges experimentally. In this work, we explore synthetic challenges within ternary La–Si–P compounds through feedback between experimental and computational studies. We discuss the experimental challenges in forming three computationally predicted ternary phases (La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ). To understand the synthetic challenges, we performed molecular dynamics (MD) simulations using an accurate and efficient artificial neural network machine learning (ANN-ML) interatomic potential. We study the phase stability and formation kinetics of these ternary phases in relation to the reported and synthesized La 2 SiP 4 phase. While the growth of the La 2 SiP 4 phase can be reproduced by our MD simulation, our results indicate that the rapid formation of a Si-substituted LaP crystalline phase is a major barrier to the synthesis of the predicted La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ternary compounds, agreeing well with experimental observations. Our simulations also suggest that there is a narrow temperature window in which the La 2 SiP 3 phase can be grown from the solid–liquid interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Zymomonas diversity and potential for biofuel production

Abstract Background Zymomonas mobilis is an aerotolerant α-proteobacterium, which has been genetically engineered for industrial purposes for decades. However, a comprehensive comparison of existing strains on the genomic level in conjunction with phenotype analysis has yet to be carried out. We here performed whole-genome comparison of 17 strains including nine that were sequenced in this study. We then compared 15 available Zymomonas strains for their natural abilities to perform under conditions relevant to biofuel synthesis. We tested their growth in anaerobic rich media, as well as growth, ethanol production and xylose utilization in lignocellulosic hydrolysate. We additionally compared their tolerance to isobutanol, flocculation characteristics, and ability to uptake foreign DNA by electroporation and conjugation. Results Using clustering based on 99% average nucleotide identity (ANI), we classified 12 strains into four clusters based on sequence similarity, while five strains did not cluster with any other strain. Strains belonging to the same 99% ANI cluster showed similar performance while significant variation was observed between the clusters. Overall, conjugation and electroporation efficiencies were poor across all strains, which was consistent with our finding of coding potential for several DNA defense mechanisms, such as CRISPR and restriction–modification systems, across all genomes. We found that strain ATCC31821 (ZM4) had a more diverse plasmid profile than other strains, possibly leading to the unique phenotypes observed for this strain. ZM4 also showed the highest growth of any strain in both laboratory media and lignocellulosic hydrolysate and was among the top 3 strains for isobutanol tolerance and electroporation and conjugation efficiency. Conclusions Our findings suggest that strain ZM4 has a unique combination of genetic and phenotypic traits that are beneficial for biofuel production and propose investing future efforts in further engineering of ZM4 for industrial purposes rather than exploring new Zymomonas isolates.

09 BIOMASS FUELS↗
DOE OSTI2022

West Virginia University Industrial Assessment Center (Final Progress Report)

The Industrial Assessment Center at West Virginia University has been successful in workforce development, and in generation of energy savings for manufacturing facilities during the period 2016 to 2021. Graduate and undergraduate students have benefited from energy assessment experience and most of them have found good positions as energy engineers and analysts in the industrial sector. Several peer reviewed research papers in archival journals as well as conference papers on the topic of energy engineering and assessment have been published. The implemented energy savings for manufacturing facilities have been significant in the areas of lighting, compressed air, process heating, steam, HVAC, chillers and cooling towers, and motors. In addition, water use reduction, smart manufacturing applications to save energy, cyber security evaluation, energy management, productivity improvements and waste reduction opportunities that lead to energy intensity reductions have been explored. The students have obtained an opportunity to interact with energy efficiency and productivity improvement professionals at various conferences and workshops and their research has generated important results. In summary, the West Virginia University Industrial Assessment Center (WVU-IAC) has fulfilled its mission in regard to workforce development, energy efficiency for manufacturing facilities, and laid a strong platform enhancing sustainability through reductions in carbon emissions achieved through energy efficiency and energy management initiatives and reductions in water usage and waste reduction. During the project period (2016-2021) the WVU-IAC has made numerous energy efficiency, water use reduction, waste reduction, and productivity improvement recommendations, a significant number of them having been implemented by the manufacturing facilities. The research adds significant understanding to the area of energy efficiency, water and waste reduction, and productivity improvement. The technical effectiveness and economic feasibility of the methods and techniques investigated and demonstrated through this project have been exemplary, resulting in significant recommended and implemented resource savings and reductions in carbon emissions. The project has been of significant benefit to the public owing to replication of results within the industrial sector, thus reducing operating costs for businesses that result in increase of growth and employment, as well as community benefits in terms of reductions in carbon emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Synthesizing intermetallic thermoelectric materials using metal flux growth method

With zero energy poverty by 2050 goals, exploring innovative energy technologies is essential. Thermoelectric materials (TEMs) have the potential to harness waste heat and convert it to electricity (e.g., for spacecraft power, sensors, and cryogenic cooling). Two limitations of thermoelectric compounds are their low efficiency and limited pool of materials. Optimizing the efficiency of TEMs is challenging due to the interdependent relationship between electrical and thermal conductivity. A deeper understanding of electronic properties and lattice thermal conductivity is necessary to “understand, predict and ultimately control” the thermoelectric properties of TEMs. Understanding the influence of light-atom-doping and intrinsic defects on the electronic properties of the f-element containing TEMs are important questions that need to be answered to design and synthesize TEMs with optimal parameters. The purpose of this work is to understand how doping f-element based TEMs with light elements, such as carbon and boron, would impact the crystal structure, bond lengths, band gaps, and thermoelectric characteristics. High-quality f¬-element containing intermetallic single crystals are grown in metal flux media. In molten metal flux growth method, one or more low-melting metals such as aluminum, gallium, tin, and bismuth are used in excess as the reaction medium. As these are solution-state reactions, we can use lower temperatures than solid-state reactions and isolate the kinetic products instead of the thermodynamically stable compound. Then these are characterized using X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy, magnetization, electrical and thermal conductivities, and thermoelectric power.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
NASA NTRS1985

Stress and efficiency studies

Optical and electrical characterization of defects has been started in EFG ribbon grown in a system that will be used to test the stress model. Temperature and stress field modeling aimed at defining low stress growth configuration is also in progress, and results will be used to guide development of the experimental system. The baseline defect configuration for ribbon grown at speeds of approx. 1 cm/min consists of dislocation densities of the order of 10 to the 5th power to 10 to the 6th power/sq cm, as well as saucer type etch pits and line defects. All these defects are inhomogeneously distributed. EBIC measurements indicate that diffusion lengths are in the range 20 to 60 microns, and significant spatial inhomogeneities occur through the ribbon thickness. Growth speed changes in the range 0.7-1.0 cm/min do not produce significant variations in ribbon defect configurations.

Source record↗
NASA NTRS1999

Analytical Prediction of Damage Growth in Notched Composite Panels Loaded in Axial Compression

A progressive failure analysis method based on shell elements is developed for the computation of damage initiation and growth in stiffened thick-skin stitched graphite-epoxy panels loaded in axial compression. The analysis method involves a step-by-step simulation of material degradation based on ply-level failure mechanisms. High computational efficiency is derived from the use of superposed layers of shell elements to model each ply orientation in the laminate. Multiple integration points through the thickness are used to obtain the correct bending effects through the thickness without the need for ply-by-ply evaluations of the state of the material. The analysis results are compared with experimental results for three stiffened panels with notches oriented at 0, 15 and 30 degrees to the panel width dimension. A parametric study is performed to investigate the damage growth retardation characteristics of the Kevlar stitch lines in the pan

Ambur, Damodar R.↗
NASA NTRS1982

Creep crack-growth: A new path-independent integral (T sub c), and computational studies

The development of valid creep fracture criteria is considered. Two path-independent integral parameters which show some degree of promise are the C* and (Delta T)sub c integrals. The mathematical aspects of these parameters are reviewed by deriving generalized vector forms of the parameters using conservation laws which are valid for arbitrary, three dimensional, cracked bodies with crack surface tractions (or applied displacements), body forces, inertial effects, and large deformations. Two principal conclusions are that (Delta T)sub c has an energy rate interpretation whereas C* does not. The development and application of fracture criteria often involves the solution of boundary/initial value problems associated with deformation and stresses. The finite element method is used for this purpose. An efficient, small displacement, infinitesimal strain, displacement based finite element model is specialized to two dimensional plane stress and plane strain and to power law creep constitutive relations. A mesh shifting/remeshing procedure is used for simulating crack growth. The model is implemented with the quartz-point node technique and also with specially developed, conforming, crack-tip singularity elements which provide for the r to the n-(1+n) power strain singularity associated with the HRR crack-tip field. Comparisons are made with a variety of analytical solutions and alternate numerical solutions for a number of problems.

Stonesifer, R. B.↗
DOE OSTI2020

BinaryCIF and CIFTools—Lightweight, efficient and extensible macromolecular data management

3D macromolecular structural data is growing ever more complex and plentiful in the wake of substantive advances in experimental and computational structure determination methods including macromolecular crystallography, cryo-electron microscopy, and integrative methods. Efficient means of working with 3D macromolecular structural data for archiving, analyses, and visualization are central to facilitating interoperability and reusability in compliance with the FAIR Principles. We address two challenges posed by growth in data size and complexity. First, data size is reduced by bespoke compression techniques. Second, complexity is managed through improved software tooling and fully leveraging available data dictionary schemas. To this end, we introduce BinaryCIF, a serialization of Crystallographic Information File (CIF) format files that maintains full compatibility to related data schemas, such as PDBx/mmCIF, while reducing file sizes by more than a factor of two versus gzip compressed CIF files. Moreover, for the largest structures, BinaryCIF provides even better compression—factor ten and four versus CIF files and gzipped CIF files, respectively. Herein, we describe CIFTools, a set of libraries in Java and TypeScript for generic and typed handling of CIF and BinaryCIF files. Together, BinaryCIF and CIFTools enable lightweight, efficient, and extensible handling of 3D macromolecular structural data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

From Salt to Electronics: Heteroepitaxy and GaAs Solar Cells

This paper presents work on the heteroepitaxy of salts, specifically fluorides, on semiconductor and heteroepitaxy of semiconductor on salts. Fluorides layers are deposited on commercial Gallium Arsenide (GaAs) wafers followed by the heteroepitaxial growth of GaAs using metal organic chemical vapor deposition (MOCVD). The fluoride layers consist of 2 lattice-engineered layers of alkaline-earth compounds to match with GaAs, and are used to sandwich another alkaline-earth compound with higher water-solubility as sacrificial layer. The triple fluoride layers enable liftoff of free-standing semiconductor films which can be further transferred to desirable substrates. 2D-X-ray Diffraction (2D-XRD) measurements confirm epitaxial growth of both the fluorides and the subsequently grown GaAs films. Single junction (SJ) solar cell devices based on thus prepared films show a power conversion efficiency (PCE) of 10.3% under 1 sun illumination. After the completion of device fabrications, the GaAs film is lifted off from the substrate by a novel water-assisted epitaxial liftoff (H 2 O-ELO) technique and transferred to a cheaper substrate. The original GaAs wafer is recycled and reused twice. Devices based on reused substrates show no significant degradation in performance. Lastly, the semiconductor-salt-semiconductor scheme has great implications in high performance, flexible, and large area electronics.

14 SOLAR ENERGY↗