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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Spray Chemical Vapor Deposition of Single-Source Precursors for Chalcopyrite I-III-VI2 Thin-Film Materials

Thin-film solar cells on flexible, lightweight, space-qualified substrates provide an attractive approach to fabricating solar arrays with high mass-specific power. A polycrystalline chalcopyrite absorber layer is among the new generation of photovoltaic device technologies for thin film solar cells. At NASA Glenn Research Center we have focused on the development of new single-source precursors (SSPs) for deposition of semiconducting chalcopyrite materials onto lightweight, flexible substrates. We describe the syntheses and thermal modulation of SSPs via molecular engineering. Copper indium disulfide and related thin-film materials were deposited via aerosol-assisted chemical vapor deposition using SSPs. Processing and post-processing parameters were varied in order to modify morphology, stoichiometry, crystallography, electrical properties, and optical properties to optimize device quality. Growth at atmospheric pressure in a horizontal hotwall reactor at 395 C yielded the best device films. Placing the susceptor closer to the evaporation zone and flowing a more precursor-rich carrier gas through the reactor yielded shinier-, smoother-, and denser-looking films. Growth of (112)-oriented films yielded more Cu-rich films with fewer secondary phases than growth of (204)/(220)-oriented films. Post-deposition sulfur-vapor annealing enhanced stoichiometry and crystallinity of the films. Photoluminescence studies revealed four major emission bands and a broad band associated with deep defects. The highest device efficiency for an aerosol-assisted chemical vapor deposited cell was one percent.

Hepp, Aloysius F.↗
NASA NTRS2006

Aerosol-Assisted Chemical Vapor Deposited Thin Films for Space Photovoltaics

Copper indium disulfide thin films were deposited via aerosol-assisted chemical vapor deposition using single source precursors. Processing and post-processing parameters were varied in order to modify morphology, stoichiometry, crystallography, electrical properties, and optical properties in order to optimize device-quality material. Growth at atmospheric pressure in a horizontal hot-wall reactor at 395 C yielded best device films. Placing the susceptor closer to the evaporation zone and flowing a more precursor-rich carrier gas through the reactor yielded shinier, smoother, denser-looking films. Growth of (112)-oriented films yielded more Cu-rich films with fewer secondary phases than growth of (204)/(220)-oriented films. Post-deposition sulfur-vapor annealing enhanced stoichiometry and crystallinity of the films. Photoluminescence studies revealed four major emission bands (1.45, 1.43, 1.37, and 1.32 eV) and a broad band associated with deep defects. The highest device efficiency for an aerosol-assisted chemical vapor deposited cell was 1.03 percent.

Hepp, Aloysius F.↗
DOE OSTI2018

Process-Defect-Structure-Property Correlations During Laser Powder Bed Fusion of Alloy 718: Role of In Situ and Ex Situ Characterizations

Components made by laser powder bed fusion (L-PBF) additive processes require extensive trial and error optimization to minimize defects and arrive at targeted microstructure and properties. In this paper, in situ infrared thermography and ex situ surface roughness measurements were explored as methodologies to ensure Inconel ® 718-part quality. For a given laser energy of 200 Watts, prismatic samples were produced with different exposure times (80 to 110 µs) and point spacings (80 to 110 µm). The infrared intensities from laser–material interaction zones were measured spatially and temporally. The conditions leading to higher IR intensity and lowest surface roughness values correlated well with less porosity and coarse solidification grain structure. The transition from highly columnar to misoriented growth is attributed to changes in thermal gradients and liquid–solid interface velocities. Hardness measurements and electron microscopy of the as-processed and post-processed heat-treated samples show complex transitions in microstructural states including the heavily dislocated FCC matrix, reduction of dislocation density, and copious precipitation, respectively. These results show that the geometry-process-structure-property correlations are dynamic, and they cascade depending on the transitions of phase states from powder to liquid to solid, as well as phase decompositions and deformations within the solid FCC phase. Finally, validity of using analytical weld process models to describe the above phenomena is also highlighted.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Numerical Investigation of the Effect of Rolling on the Localized Stress and Strain Induction for Wire + Arc Additive Manufactured Structures

Cold rolling can be used in-process or post-process to improve microstructure, mechanical properties and residual stress in directed-energy-deposition techniques, such as the high deposition rate wire + arc additive manufacturing (WAAM) process. Finite element simulations of the rolling process are employed to investigate the effect of rolling parameters, in particular rolling load and roller profile radius on the residual stress field as well as plastic strain distribution for the profiled roller. The results show the response to rolling of commonly used structural metals in WAAM, i.e., AA2319, S335JR steel and Ti-6Al-4V, taking into account the presence of residual stresses. The rolling load leads to changes in the location and the maximum value of the compressive residual stresses, as well as the depth of the compressive residual stresses. However, the roller profile radius only changes the maximum value of these compressive residual stresses. Changing the rolling load influences the equivalent plastic strain close to the top surface of the wall as well as in deeper areas, whereas the influence of the roller profile radius is negligible. The plastic strain distribution is virtually unaffected by the initial residual stresses prior to rolling. Finally, design curves were generated from the simulations for different materials, suggesting ideal rolling load and roller profile combinations for microstructural improvement requiring certain plastic strains at a specific depth of the additive structure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Remarkable enhancement in thermal conductivity of stainless-steel leveraging metal composite via laser powder bed fusion: 316L-Cu composite

This work aimed to significantly enhance the thermal conductivity of the SS matrix by fabricating a metal composite SS-Cu system utilizing a laser powder bed fusion process. The impact of process parameters on the microstructure of SS-Cu samples is investigated. Here, the processing and post-processing factors that influence the effective thermal conductivity of the metal composite SS-Cu system are discussed. Then, the effective thermal conductivity and mechanical properties of the SS-Cu composite are measured at room temperature and operating temperature of 300 °C. The optimized laser powder bed fusion parameters led to low Marangoni convection, high cooling rate, greater macro-segregation, and higher thermal conductivity values albeit at the cost of ductility in SS-Cu metal composite likely due to the presence of the unmelted powder particles. As-printed SS-60 vol % Cu and annealed SS-60 vol % Cu had 2.5X and 6.6X thermal conductivity enhancement, respectively. During annealing, phase separation, partial melting of Cu, and formation of a continuous network of Cu surrounding SS play a key role in enhancing the thermal conductivity of the SS-Cu metal composite structure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Helium tribology of Inconel 617 subjected to laser peening for high temperature nuclear reactor applications

Inconel 617 is among the best candidates for utilization in high temperature gas cooled reactor tribo-components. However, the combined effects of sliding contact, along with intermittent idle times and very high temperature material degradation, deteriorates the alloy tribological performance, especially under a helium atmosphere. Laser peening is a surface treatment technique which can enhance the properties at the surface and subsurface by generating deep residual stresses and enhanced microstructure. In this work, we report the tribological behavior of regular laser peened as well as thermally-engineered laser peened Inconel 617 under helium and air atmospheres at 800 °C. In addition to friction and wear studies, the specimens are characterized by different analytical techniques to further understand the mechanisms involved in the peening process and sliding contact. Regardless of the peening process and post-process treatment types, it is observed that laser peening improves the tribological characteristics of Inconel 617. Interestingly, laser peening followed by helium thermal aging shows highly enhanced tribological behavior. This is attributed to the strengthening effect of the laser peening on the surface oxides providing an excellent and lasting protective and lubricating film under helium exposure.

42 ENGINEERING↗
DOE OSTI2023

LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP

Here, we introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion. These functionalities are demonstrated for different interatomic potentials and DFT calculations in Al.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fatigue behavior and modeling for additive manufactured 304L stainless steel: The effect of surface roughness

The fatigue strength of additively manufactured metallic parts in their as-built surface condition is mainly dominated by the surface roughness. Post-processing is often inevitable to reduce surface roughness effects even though post-processing diminishes the main advantage of additive manufacturing, which is net-shaped direct-to-service production. This work investigates the underlying mechanisms responsible for fatigue failure of additively manufactured 304L stainless steel parts in as-built and machined/polished surface conditions. Both strain- and force-controlled, fully reversed fatigue tests were conducted to gain a comprehensive understanding of surface roughness effects on fatigue behavior. The sensitivity to surface roughness is shown to be dependent on the control mode, with stress-based fatigue tests showing greater sensitivity than strain-based fatigue tests. Moreover, the fatigue life estimation for as-built specimens was performed based on surface roughness parameters as well as the fatigue properties of the specimens in machined/polished surface condition of the material without using any fatigue data of specimens in as-built surface condition. Accordingly, the effect of surface roughness on the fatigue behavior could be estimated reasonably well in both strain-life and stress-life approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of an innovative process for post-combustion CO 2 capture to produce high-value NaHCO 3 nanomaterials

An innovative post-combustion process using aqueous sodium glycinates solutions (SGS) for CO 2 capture from a split flue gas stream emitted from the 600 MWe coal power plant, used in the Wolverine Clean Energy Venture (WCEV) project, was developed in Aspen Plus v.10. The flue gas flow rate used in the process was 12.43 kg/s (at 353.15 K and 101.33 kPa) and contained 0.0023 and 13.33 mol% of SO 2 and CO 2 , respectively. The overall process includes 5 main units designed to remove all SO 2 and capture more than 90 mol% of CO 2 in the flue gas stream, while producing high-value, salable sodium bicarbonate (NaHCO 3 ) nanomaterials to offset the total process costs. The hydraulics, mass transfer characteristics, and process performance obtained using Aspen Plus were discussed. Also, the capital expenditure (CAPEX), operating expenditure (OPEX), and Levelized cost of CO 2 capture (LCOC) were calculated to assess the feasibility of this process. Further, the hydraulics in the SO 2 washing and CO 2 capture units showed a pressure drop of 12 and 1 kPa, respectively, and the behaviors of the liquid holdup and normalized packing specific wetted surface area were similar in both units. The gas-side mass transfer coefficients were orders of magnitude greater than the liquid-side mass transfer coefficients. The process was able to capture 2.352 kg/s of CO 2 and produce 4.486 kg/s of valuable NaHCO 3 nanomaterials. Also, the calculated CAPEX, OPEX, and LCOC of the process for a 30-year plant lifetime were ($\$ $4,450,552), (233.00 $\$ $/h) and (35.49 $\$ $/ton of CO 2 captured), respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Livermore tomography tools: Accurate, fast, and flexible software for tomographic science

Livermore Tomography Tools (LTT) is a customizable scientific software package that enables a broad range of research and development efforts into computed tomography (CT). Here, it was developed to process x-ray and neutron CT data accurately and rapidly from raw detector counts to reconstructed volumes with the flexibility to handle many special cases. LTT fulfills long-term CT software goals to provide quantitatively accurate results reported in physical units (e.g., mm -1 or cm -1 ) while exploiting all available computational advantages to maximize speed. Written in C/C++ with support for multiple CPUs and GPUs, LTT runs on many computing platforms (Linux/Unix, Windows, and Mac; laptops to supercomputers). As a result, LTT can:process data acquired from various custom-built and commercially available CT scanners, model and simulate x-ray and neutron interactions to encourage algorithm prototyping, and allow for rapid insertion of the latest algorithms.We describe LTT’s software architecture, user interfaces, and its 88 algorithms (as of this writing) for pre-processing, reconstruction, post-processing, and simulation that support many scanner geometries (parallel-, fan-, cone-beam, and custom). Several applications are presented that illustrate LTT’s accuracy, speed, and flexibility relative to other solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning pipeline for denoising low signal-to-noise ratio and out-of-distribution transmission electron microscopy datasets

High-resolution transmission electron microscopy (HRTEM) is crucial for observing material’s structural and morphological evolution at Angstrom scales, but the electron beam can alter these processes. Devices such as CMOS-based direct-electron detectors operating in electron-counting mode can be utilized to substantially reduce the electron dosage. However, the resulting images often lead to a low signal-to-noise ratio, which requires frame integration that sacrifices temporal resolution. Several machine learning (ML) models have been recently developed to successfully denoise HRTEM images. Yet, these models are often computationally expensive, and their inference speeds on GPUs are outpaced by the imaging speed of advanced detectors, precluding in situ analysis. Furthermore, the performance of these denoising models on datasets with imaging conditions that deviate from the training datasets has not been evaluated. To mitigate these gaps, we propose a new self-supervised ML denoising pipeline specifically designed for time-series HRTEM images. This pipeline integrates a blind-spot convolution neural network with pre-processing and post-processing steps, including drift correction and low-pass filtering. Results demonstrate that our model outperforms various other ML and non-ML denoising methods in noise reduction and contrast enhancement, leading to improved visual clarity of atomic features. Additionally, the model is drastically faster than U-Net-based ML models and demonstrates excellent out-of-distribution generalization. The model’s computational inference speed is in the order of milliseconds per image, rendering it suitable for application in in-situ HRTEM experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

LAVA

We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion.

Dang, Khanh↗
DOE OSTI2013

Solid Oxide Fuel Cell - Multi-Physics and GUI

SOFC-MP is a simulation tool developed at PNNL to evaluate the tightly coupled multi-physical phenomena in SOFCs. The purpose of the tool is to allow SOFC manufacturers to numerically test changes in planar stack design to meet DOE technical targets. The SOFC-MP 2D module is designed for computational efficiency to enable rapid engineering evaluations for operation of tall symmetric stacks. It can quickly compute distributions for the current density, voltage, temperature, and species composition in tall stacks with co-flow or counter-flow orientations. The 3D module computes distributions in entire 3D domain and handles all planner configurations: co-flow, counter-flow, and cross-flow. The detailed data from 3D simulation can be used as input for structural analysis. SOFC-MP GUI integrates both 2D and 3D modules, and it provides user friendly pre-processing and post-processing capabilities.

Lai, Kevin↗
DOE OSTI2023

Data, figures, animations, and scripts associated with the manuscript "Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Carbon Cycling at the Coastal Terrestrial Aquatic Interface"

This package contains the data, figures, animations, and scripts used in "Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Carbon Cycling at the Coastal Terrestrial Aquatic Interface" (Li et al., 2023). This study examines the interactions between soil, vegetation and hydrologic conditions in coastal areas, with a focus on the Chesapeake Bay region. The researchers used a mechanistic model called ATS-PFLOTRAN to explore how these interactions affect exchange process in different regions and the carbon/nitrogen cycle across the terrestrial-aquatic interface (TAI). Simulation scenarios isolate the effects of control factors and reaction constants derived from laboratory experiments. The results show a carbon cycle "hot zone" in coastal wetlands and in the transition zone between wetlands and uplands. Transpiration enhances fluxes between the surface and subsurface domains and increases dissolved oxygen in TAI. The decomposition of leaf-derived organic carbon provides an additional source of carbon for aerobic respiration and denitrification in the TAI. Microbial activity plays a key role in controlling redox conditions and their variability. This modeling study improves the understanding of complex TAI interactions and facilitates the representation of coastal ecosystems in larger-scale Earth system models.Several files can be found from this data package.1. Readme,md: This file describe the Title, Target Journal, Target submission date, Co-author, Science Questions, Hypotheses, Key words, Key message, Model and Data, Repo Structure. The user can read this file first and then go to details.2. mesh.zip: This file contains the mesh file for simulation cases. 3. Figure.zip: This file contains figures used in the manuscript . 4. animation.zip: This file contains animations used in the manuscript . 5. Data.zip: This file contains all required input data, such as concentration and flow boundaries. Also, it contains the DEM and processes results on area fraction. 6. Simulation_setup_and_results.zip: This file contains setup of cases used in the manuscript . The result files are too large, if you need that data, please contact to the Author. 7. notebooks.zip: This file contains the Jupyter notebooks for performing sensitivity analysis and other pre-process and post-process analyses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Data and scripts associated with a manuscript investigating impacts of solid phase extraction on freshwater organic matter optical signatures and mass spectrometry pairing

This data package is associated with the publication “Investigating the impacts of solid phase extraction on dissolved organic matter optical signatures and the pairing with high-resolution mass spectrometry data in a freshwater system” submitted to “Limnology and Oceanography: Methods.” This data is an extension of the River Corridor and Watershed Biogeochemistry SFA’s Spatial Study 2021 (https://doi.org/10.15485/1898914). Other associated data and field metadata can be found at the link provided. The goal of this manuscript is to assess the impact of solid phase extraction (SPE) on the ability to pair ultra-high resolution mass spectrometry data collected from SPE extracts with optical properties collected on ambient stream samples. Forty-seven samples collected from within the Yakima River Basin, Washington were analyzed dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC), absorbance, and fluorescence. Samples were subsequently concentrated with SPE and reanalyzed for each measurement. The extraction efficiency for the DOC and common optical indices were calculated. In addition, SPE samples were subject to ultra-high resolution mass spectrometry and compared with the ambient and SPE generated optical data. Finally, in addition to this cross-platform inter-comparison, we further performed and intra-comparison among the high-resolution mass spectrometry data to determine the impact of sample preparation on the interpretability of results. Here, the SPE samples were prepared at 40 milligrams per liter (mg/L) based on the known DOC extraction efficiency of the samples (ranging from ~30 to ~75%) compared to the common practice of assuming the DOC extraction efficiency of freshwater samples at 60%. This data package folder consists of one main data folder with one subfolder (Data_Input). The main data folder contains (1) readme; (2) data dictionary (dd); (3) file-level metadata (flmd); (4) final data summary output from processing script; and (5) the processing script. The R-markdown processing script (SPE_Manuscript_Rmarkdown_Data_Package.rmd) contains all code needed to reproduce manuscript statistics and figures (with the exception of that stated below). The Data_Input folder has two subfolders: (1) FTICR and (2) Optics. Additionally, the Data_Input folder contains dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data (SPS_NPOC_Summary.csv) and relevant supporting Solid Phase Extraction Volume information (SPS_SPE_Volumes.csv). Methods information for the optical and FTICR data is embedded in the header rows of SPS_EEMs_Methods.csv and SPS_FTICR_Methods.csv, respectively. In addition, the data dictionary (SPS_SPE_dd.csv), file level metadata (SPS_SPE_flmd.csv), and methods codes (SPS_SPE_Methods_codes.csv) are provided. The FTICR subfolder contains all raw FTICR data as well as instructions for processing. In addition, post processed FTICR molecular information (Processed_FTICRMS_Mol.csv) and sample data (Processed_FTICRMS_Data.csv) is provided that can be directly read into R with the associated R-markdown file. The Optics subfolder contains all Absorbance and Fluorescence Spectra. Fluorescence spectra have been blank corrected, inner filter corrected, and undergone scatter removal. In addition, this folder contains Matlab code used to make a portion of Figure 1 within the manuscript, derive various spectral parameters used within the manuscript, and used for parallel factor analysis (PARAFAC) modeling. Spectral indices (SPS_SpectralIndices.csv) and PARAFAC outputs (SPS_PARAFAC_Model_Loadings.csv and SPS_PARAFAC_Sample_Scores.csv) are directly read into the associated R-markdown file. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected some of these data. We thank the Confederated Tribes and Bands of the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Investigation of laser direct energy deposition for production of ODS alloys

Laser blown powder additive manufacturing (AM) was performed to evaluate the feasibility of using the technique to fabricate oxide dispersion strengthened (ODS) alloys. The idea was to utilize an in-situ oxidation reaction to oxidize reactive elements to generate a refined dispersion of the dispersoids with a uniform size distribution. Builds were fabricated using Y added 316L in a reactive atmosphere and an inert atmosphere for comparisons. Detailed characterization was performed to understand the as-fabricated microstructure. Detailed characterization and chemical analysis show that there is significant Y loss during deposition. The loss in Y during processing leads to a reduced volume fraction of precipitates (~2 x 10 18 /m 3 ) with an average size of ~97 nm. Mechanical testing of the samples fabricated in both air and in inert atmosphere were performed at RT, 200 °C, 400 °C and 600 °C. The mechanical properties were then compared with austenitic ODS alloys that were reported in the literature. The results show that while the ultimate tensile strengths were comparable with wrought ODS alloys, the deterioration in yield strength with temperature was more severe in the case of the AM fabricated ODS material. However, the ductility was observed to be higher than all wrought 316L ODS alloys. Future efforts will focus on increasing the percentage of Y in the pre-alloyed powder to refine the dispersoids. In addition, a close control of process parameters and post processing treatments need to be explored to optimize the dispersoids volume fraction.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Tensor Extraction of Latent Features (TELF)

Tensor ELF is a user-friendly parallel tensor decomposition Python toolbox that includes a suite of machine learning algorithms for CPU and GPU architectures for the analysis of sparse and dense data including utility tools for pre-processing and post-processing.

Eren, Maksim↗
NASA NTRS1993

Method of characteristics design of a supersonic wind tunnel nozzle with square cross-section, supplement 3

Nozzle design codes developed earlier were modified and used in order to design a supersonic wind tunnel nozzle with square cross-sections. As part of the design process, a post-processing code that generates square nozzles from the output of the Sivells code was written. The method is based on the results of an axisymmetric method of characteristics code and an axisymmetric boundary layer code. These design codes are documented.

Schneider, Steven P.↗