Results for “formation” — Page 59

NASA NTRS2016

Formation and Recondensation of Complex Organic Molecules During Protostellar Luminosity Outbursts

During the formation of stars, the accretion of surrounding material toward the central object is thought to undergo strong luminosity outbursts followed by long periods of relative quiescence, even at the early stages of star formation when the protostar is still embedded in a large envelope. We investigated the gas-phase formation and recondensation of the complex organic molecules (COMs) di-methyl ether and methyl formate, induced by sudden ice evaporation processes occurring during luminosity outbursts of different amplitudes in protostellar envelopes. For this purpose, we updated a gas-phase chemical network forming COMs in which ammonia plays a key role. The model calculations presented here demonstrate that ion-molecule reactions alone could account for the observed presence of di-methyl ether and methyl formate in a large fraction of protostellar cores without recourse to grain-surface chemistry, although they depend on uncertain ice abundances and gas-phase reaction branching ratios. In spite of the short outburst timescales of about 100 years, abundance ratios of the considered species higher than 10% with respect to methanol are predicted during outbursts due to their low binding energies relative to water and methanol which delay their recondensation during cooling. Although the current luminosity of most embedded protostars would be too low to produce complex organics in the hot-core regions that are observable with current sub-millimetric interferometers, previous luminosity outburst events would induce the formation of COMs in extended regions of protostellar envelopes with sizes increasing by up to one order of magnitude.

astrochemistry↗

NASA NTRS2019

Comparison of Electrical Output Format Options for the Analysis of Strain-Gage Balance Calibration Data

Fundamental characteristics of three gage output formats are discussed that may be used to both interpret and analyze wind tunnel strain-gage balance data. The first output format uses raw outputs, i.e., absolute voltage measurements, for the analysis. This choice requires an intercept term in the regression model of the outputs if the Iterative Method is chosen for the load prediction. Raw outputs can be used for the analysis of all known output characteristics as long as the Iterative Method is applied. However, raw outputs cannot be used to analyze data of a balance with bi-directional outputs if the Non-Iterative Method is chosen for the analysis. The second output format, i.e., difference type 1, uses the difference between raw outputs and the natural zeros of the balance gages for the analysis. In this case, the use of the intercept term becomes optional. Analysis results for difference type 1 will exactly match analysis results obtained by using raw outputs as long as identical math models are used for the regression analysis. In addition, difference type 1 may be used to analyze data of a balance with bi directional outputs if an analyst prefers to process data using the Non-Iterative Method. The third output format, i.e., difference type 2, uses the difference between raw outputs and the outputs of the zero load point of a load series for the data analysis. The application of this format is only recommended if the maximum magnitude of all tare loads of a given balance calibration data set is less than two percent of capacity. Data from the calibration of a force balance is used to illustrate the application of the three gage output formats.

Wind Tunnel Strain-Gage Balance↗

NASA NTRSDate not supplied

ICARTT File Format Enhancements: Supporting FAIRness of Airborne and Field Campaign Data

The ICARTT (International Consortium for Atmospheric Research on Transport and Transformation) standards were developed to fulfill data management needs for the ICARTT campaign in 2004. The ICARTT file format is text-based and composed of a header with important data description information and the data section. The ICARTT format, built on the NASA Ames and GTE data formats, was created to facilitate data exchange and promote collaborations among the science teams for achieving the ICARTT campaign goals. Due to the success of the ICARTT campaign, the ICARTT file format was exposed to a broad range of airborne researchers and was adopted for use in many other field campaigns sponsored by NASA and other partner agencies. The ICARTT format standards became a NASA standard in 2010 and was amended in January 2017 providing many enhancements, including the requirement for variable standard names. Primarily designed for airborne field studies, ICARTT has been further utilized for ground-based studies. The ICARTT format can host metadata that is critical for proper use of the data, especially for in-situ measurements. However, the information that needs to be included is often in free text, meaning the information are human readable, but not machine interpretable. Furthermore, the amount and type of information provided can vary substantially between principal investigators and campaigns. To support interoperability and FAIR principles, further enhancements to the ICARTT standards are recommended. Possible recommendations include standardizing timestamps for easier data comparisons and analysis; potential use of controlled and consistent vocabulary for variable short name and certain common metadata elements; and providing guidance on variable measurement units and how they are reported.

Megan Buzanowicz↗

NASA NTRSDate not supplied

Simulation of etch pit formation through active sites in carbon fiber micro-structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation as a result of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gasses such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various reaction mechanisms such as adsorption, desorption, Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

NASA NTRSDate not supplied

Simulation of Etch Pit Formation in DSMC Through Active Sites in Carbon Fiber Micro-Structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation because of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gases such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various detailed surface reaction mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

NASA NTRSDate not supplied

Phyllosilicate Formation on Early Mars Via Open-System Acid Alteration of Basaltic Glass

Smectites are widespread on Mars, but neutral/alkaline conditions favorable for smectite formation have surprisingly not led to abundant carbonates. Smectite formation on Mars could also occur in acidic environments unfavorable for carbonate formation. Acidic smectite formation has been demonstrated in batch (closed hydrologic) systems, however, the mechanisms and octahedral composition of smectite forming in acidic flow-through (open hydrologic) systems are not fully understood. Stapafell basaltic glass was hydrothermally altered (190◦C) at two flow rates corresponding to low and high water to rock ratio (W/R) and initial pH (pH_0) values of 2, 3, 4 and 6, and a batch low W/R experiment was conducted at pH_0 2. Kaolinite, montmorillonite and chlorite formed at pH_0 2 at low W/R; no phyllosilicates formed at pH_0 2 at high W/R; and lizardite formed at pH_0 ≥3 at both W/R ratios. Lizardite, kaolinite, and montmorillonite in these experiments formed by precipitation from solution and chlorite likely formed through alteration of montmorillonite and/or basalt. Saponite formed at pH_0 2 in batch conditions by alteration of basaltic glass. Comparison of experimental data with martian phyllosilicate assemblages indicated that smectite formation on Mars likely occurred under water-limited conditions. Al-rich smectite could form in open-system low W/R subsurface environments under a narrow range of pH (pH <3) while saponite could form in closed low W/R systems under acidic to alkaline conditions. Combined open and closed hydrological regimes could be responsible for development of clay mineral stratigraphies observed on Mars. The acidic conditions required for formation of Al-rich smectite were unfavorable for carbonate precipitation, but carbonate precipitation could occur together with Fe/Mg-smectite in closed systems at pH >4. The lack of carbonates occurring together with Fe/Mg-smectite could be cause by low pCO2 in subsurface closed environments and/or by overall lack of carbonate precipitation despite significant oversaturation.

S J Ralston↗

NASA NTRSDate not supplied

DSMC Simulation of Etch Pit Formation Through Active Sites in Carbon Fiber Micro-Structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation because of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gases such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various detailed surface reaction mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

NASA NTRS2023

Conversion of ORDEM 3.X & MEM 3 Into STENVI File Format

To perform Micrometeoroid and Orbital Debris (MMOD) analyses, NASA describes the orbital debris particle environment using the ORDEM 3 tool and the micrometeoroid environment using the MEM 3 tool. Both output files that detail the flux of particles as a function of several parameters. European MMOD analyses use different tools to perform similar functions, including the Meteoroid And Space debris Terrestrial Environment Reference (MASTER) environment model, which outputs flux data in the Standard Environment Interface (STENVI) format. The NASA Johnson Space Center Hypervelocity Impact Technology Group was asked to create a converter to translate flux data from the output file formats used by ORDEM 3.x and MEM 3 into the STENVI file format. Validation was performed to ensure that the converter was reproducing the input data correctly. The Bumper 3 MMOD risk assessment tool has a capability for reading ORDEM 3.x, MEM 3, and STENVI environment file formats and was used to compare MMOD risk results generated using the converter’s output STENVI files to the risk results generated using the input ORDEM 3.x and MEM 3 igloo files. Specific point comparisons validated that the converter translated the environment data correctly, producing the intended output. However, realistic risk assessments showed that the bin methodology employed by Bumper for determining particle flux as a function of particle size when reading files in STENVI format produces much higher MMOD risk than the point-interpolation methodology used in Bumper risk assessments using ORDEM and MEM. Modifications to how Bumper 3 reads STENVI files during analyses are considered to improve Bumper’s ability to perform useful analyses with environment files in this format.

STENVI↗

NASA NTRSDate not supplied

Simulation of Oxidative Etch Pit Formation and Growth on FiberForm

Erosion of carbon surfaces due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface and have much higher reactivity compared to average non-defective sites. Thus, these active sites are the first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective, and increasing their reactivity, thus leading to localized carbon removal around these “active” sites. In this manner, these highly reactive defects serve as nucleation sites for the formation and growth of etch pits, with detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in the presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, the precursor substrate of the PICA Thermal Protection System (TPS) material. The microstructure of virgin FiberForm obtained directly from X-ray microtomography scans is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported into the Porous Microstructure Analysis (PuMA) software and various material properties such as thermal conductivity, elasticity, and permeability are computed. The variation of these properties because of the complex evolution of the surface topology due to the formation of etch pits is studied and analyzed. Furthermore, the effect of pitting is compared to the case of uniform radial shrinking of fibers, which has been the standard for modelling ablation of carbon structures, and significant differences are observed. Thus, a physically realistic model of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to the growth of etch pits. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

DSMC↗

NASA NTRSDate not supplied

Simulation of Oxidative Etch Pit Formation and Growth on FiberForm

Erosion of carbon surfaces due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface and have much higher reactivity compared to average non-defective sites. Thus, these active sites are the first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective, and increasing their reactivity, thus leading to localized carbon removal around these “active” sites. In this manner, these highly reactive defects serve as nucleation sites for the formation and growth of etch pits, with detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in the presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, the precursor substrate of the PICA Thermal Protection System (TPS) material. The microstructure of virgin FiberForm obtained directly from X-ray microtomography scans is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported into the Porous Microstructure Analysis (PuMA) software and various material properties such as thermal conductivity, elasticity, and permeability are computed. The variation of these properties because of the complex evolution of the surface topology due to the formation of etch pits is studied and analyzed. Furthermore, the effect of pitting is compared to the case of uniform radial shrinking of fibers, which has been the standard for modelling ablation of carbon structures, and significant differences are observed. Thus, a physically realistic model of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to the growth of etch pits. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

DSMC↗

NASA NTRSDate not supplied

Time-History Statistics of Soot Formation in A Model Gas Turbine Combustor

Soot formation is a complex dynamic and intermittent process determined by properties of the fuel, combustor design, and combustor operation. Although the major steps in soot formation (i.e., formation of precursors, inception, growth and evolution) are similar for a variety of carbonaceous fuels, applications, and operating conditions, it remains unclear when the temporal transition between these steps occurs. An engineering prediction tool coupled with computational fluid physics (CFD), therefore needs to accurately model all these complex steps. To develop such a model, we propose the time-history concept for understanding the time dependency of soot formation as a function of local properties (i.e., temperature, velocity, local fuel air ratio, etc.). We continue our previous work with modeling the DLR aero-combustor [1] with our updated in-house CFD code, Open National Combustion Code (OpenNCC), that now includes a Multiple Time-Scale Flamelet Progress Variable approach and a the semi-empirical two-equation soot model. We injected massless tracer particles upstream of the injector region of the combustor to collect time-history statistics of the solution variables. The correlations between the collected statistics with respect to the experimental soot volume fraction data showed that time-history effect of certain flow variables, including turbulent kinetic energy (TKE), and multiple species is indeed important for soot formation. We then conducted a time-history based correlation analysis to determine the key species and the concentration ranges critical for soot formation (C6H5-based nucleation, acetylene-based surface growth, and oxidation with OH and O2). Based on the time-history correlation coefficient (THCC) analysis, we propose possible modifications to improve the current two-equation model.

LES↗

DOE OSTI2012

Effect of H and He Irradiation on Cavity Formation and Blistering in Ceramics

Single- or poly-crystalline specimens of SiC, Si{sub 3}N{sub 4}, MgO, Al{sub 2}O{sub 3} and MgAl{sub 2}O{sub 4} were implanted with 0.4-1 MeV H{sup +} or He{sup +} ion beams at room temperature and 650 C up to fluences of {approx}1 x 10{sup 22}/m{sup 2}. This produced peak implanted gas and displacement damage levels as high as {approx}50 at.% and 34 displacements per atom (dpa). The specimens were subsequently examined optically, and in cross-section using transmission electron microscopy. Subsurface blistering occurred for specimens irradiated to H or He fluences greater than about 3 x 10{sup 21}/m{sup 2} ({approx}15 at.% peak implanted gas concentration), and surface exfoliation occurred for fluences above {approx}1 x 10{sup 22}/m{sup 2} ({approx}40 at.% implanted gas). Both helium and hydrogen had comparable effectiveness for inducing blistering and exfoliation on an atomic basis. The threshold blistering and exfoliation fluences for both ions were weakly dependent on temperature between 25 and 650 C. Both H and He were found to be very effective in inducing matrix cavity formation, due to their low solubility in these ceramics. The implanted gas concentrations that resulted in visible cavity formation generally ranged from 1 to 5 at.%. Visible cavity formation was readily induced during room temperature irradiation despite the limited vacancy mobility in these ceramics at room temperature. Three general types of cavity morphologies were observed: isolated cavities, clusters of small cavities (typically associated with dislocation loops), and two-dimensional platelets. Cavity formation was observed to initiate at the periphery of dislocation loops in some cases. During elevated temperature irradiation, cavity formation was often observed to be preferentially associated with certain low-index habit planes, particularly if the habit plane was oriented nearly parallel to the irradiated surface: (0001) and {l_brace}1{bar 1}00{r_brace} for Al{sub 2}O{sub 3}, (0001) for a-SiC, {l_brace}001{r_brace} and {l_brace}110{r_brace} for MgO, and {l_brace}110{r_brace} and {l_brace}111{r_brace} for MgAl{sub 2}O{sub 4}. The bubble formation and blistering behavior of the ceramics was similar to that observed in other studies of metals irradiated at comparable homologous temperatures. Ionization-induced diffusion effects associated with dual-beam light ion irradiation appeared to exert only a weak effect on cavity and dislocation loop growth compared to the single ion irradiation conditions.

08 HYDROGEN↗

DOE OSTI2013

Production from multiple zones of a tar sands formation

A method for treating a tar sands formation includes providing heat to at least part of a hydrocarbon layer in the formation from a plurality of heaters located in the formation. The heat is allowed to transfer from the heaters to at least a portion of the formation. Fluids are produced from the formation through at least one production well that is located in at least two zones in the formation. The first zone has an initial permeability of at least 1 darcy. The second zone has an initial of at most 0.1 darcy. The two zones are separated by a substantially impermeable barrier.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Influence of grain boundary character on point defect formation energies in BCC Fe

The objective of this research is to understand how grain boundary character influences formation of vacancies and interstitials to grain boundaries in BCC Fe. In this study, molecular statics simulations were used to obtain a large number of minimum energy grain boundary structures in the <100> and <110> symmetric tilt grain boundary system. Then, simulations were used to calculate the formation energies associated with vacancies and self-interstitial atoms at atomic positions within 20 Angstroms of the boundary. As a first analysis, the vacancy formation energies are examined here. The simulation results show how the vacancy formation energies are influenced by grain boundary structure. Low angle boundaries are found to be an effective sink for vacancies along planes adjacent to grain boundary dislocations, while high angle low sigma grain boundaries are less effective sinks for vacancies. The grain boundary sink strength is postulated to depend upon the minimum vacancy formation energy and the influence of grain boundary character on this is shown. Interestingly, low sigma boundaries in the <100> symmetric tilt grain boundary system have higher minimum vacancy formation energies, while this quantity does not seem to be influenced by misorientation angle or grain boundary energy. The significance of this research is that atomistic simulations of this kind may ultimately help inform damage evolution via grain boundaries in multiscale models for irradiated materials as well as its implications for grain boundary engineering.

BCC Fe↗

DOE OSTI2023

Experimental Aging and Lifetime Prediction in Grid Applications for Large-Format Commercial Li-Ion Batteries

Due to the growth of electric vehicle and stationary energy storage markets, the production and use of lithium-ion batteries has grown exponentially in recent years. For many of these applications, large-format lithium-ion batteries are being utilized, as large cells have less inactive material relative to their energy capacity and require fewer electrical connections to assemble into packs. And especially for stationary energy storage systems, where energy delivered is the only revenue source, the economics of these battery systems is highly dependent on cell lifetime. However, testing of large-format lithium-ion batteries is time consuming and requires high current channels and large testing chambers, making information on the performance of commercial, large-format lithium-ion batteries hard to come by. Here, accelerated aging test data from four commercial large-format lithium-ion batteries is reported. These batteries span both NMC-Gr and LFP-Gr cell chemistries, pouch and prismatic formats, and a range of cell designs with varying power capabilities. Accelerated aging test results are analyzed to examine both cell performance, in terms of efficiency and thermal response under load, as well as cell lifetime. Cell thermal response is characterized by measuring temperature during cycle aging, which is used to calculated a normalized thermal resistance value that may help estimate both cell cooling needs or to help extrapolate aging test results to different thermal environments. Cell lifetime is evaluated qualitatively, considering simply the average calendar and cycle life across a range of conditions, as well as quantitatively, using statistical modeling and machine-learning methods to identify predictive aging models from the accelerated aging data. These predictive aging models are then used to investigate cell sensitivities to stressors, such as cycling temperature, voltage window, and C-rate, as well as to predict cell lifetime in various stationary storage applications. Results from this work show that cell lifetime and sensitivity to aging conditions varies substantially across commercial cells, necessitating testing for specific cell formats to make quantitative lifetime predictions. That being said, all commercial cells tested here are predicted to reach at least 10-year lifetimes for stationary storage applications. Based on the aging test results and modeling, some cells are expected to be relatively insensitive to temperature and use-case, making them suited for simple use cases with little or no thermal management and simple controls, while the lifetime of other cells could be extended to 20+ years if operated with thermal management and degradation-aware controls.

battery↗

DOE OSTI2011

Selective formation of VO{sub 2}(A) or VO{sub 2}(R) polymorph by controlling the hydrothermal pressure

Missing VO{sub 2}(A) usually occurs during the preparation of VO{sub 2} polymorphs. This leads to an ambiguous understanding of the transformation between VO{sub 2} polymorphs. The calculation of the ground state energies for different VO{sub 2} polymorphs indicated that there is only a small energy gap between VO{sub 2}(A) and VO{sub 2}(R), which destined that the transformation from VO{sub 2}(A) to VO{sub 2}(R) should be pressure sensitive. This hypothesis was verified during the synthesizing of VO{sub 2} polymorphs by reducing V{sub 2}O{sub 5} with oxalic acid through hydrothermal treatment process. Selective formation of pure phase VO{sub 2}(A) or VO{sub 2}(R) was achieved by controlling the hydrothermal pressure through varying the filling ratio at 270 deg. C. It was found that a filling ratio over 0.5 favors the formation of pure VO{sub 2}(R) while a reduced filling ratio to 0.4 or lower results in the formation of VO{sub 2}(A). Based on our experiments, VO{sub 2}(B) nanobelts were always first formed and then it transformed to VO{sub 2}(A) by assembling process at increased temperature or extended reaction time. Under further higher pressure, the VO{sub 2}(A) transformed spontaneously to VO{sub 2}(R) initialized from the volume shrinkage due to the formation of denser VO{sub 2}(R). - Graphical abstract: Selective formation of VO{sub 2}(A) or VO{sub 2}(R) could be achieved by controlling the system pressure through varying the filling ratio during hydrothermal treatment. Highlights: > Selective formation of VO{sub 2} polymorphs by controlling hydrothermal pressure. > Ground state energy characteristics were revealed for the first time. > Phase transformation mechanism was clearly elucidated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Novel Mechanisms for the Formation of Dislocation Cell Patterns in BCC Metal

In this study, we present the first simulation results of the formation of dislocation cell wall microstructures in tantalum subjected to shock loading. Dislocation patterns and cell wall formation are important to understanding the mechanical properties of the materials in which they spontaneously arise, and yet the processing and self-assembly mechanisms leading to their formation are poorly understood. By employing transmission electron microscopy and discrete dislocation dynamics, we propose a new mechanism involving coplanar dislocations and pseudo-dipole mixed dislocation arrays that is essential to the pattern formation process. Our large-scale 3D DDD simulations demonstrate the self-organization of dislocation networks into cell walls in deformed BCC metal (tantalum) persisting at strain ε = 20%. The simulation analysis captures several crucial aspects of how the dislocation cell pattern affects metal plasticity, as observed in experiments. Although experimental evidence is inconclusive regarding whether cell wall formation takes place at the shock front, after the shock, during release, or when the sample has had enough time to relax post-recovery, our simulations indicate cell wall formation occurs after the shock and before release. The extended Taylor hardening composite model effectively considers the non-uniform dislocation density when cell walls form and accurately describes the corresponding flow stress.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Origin and composition of three heterolithic boulder- and cobble-bearing deposits overlying the Murray and Stimson formations, Gale Crater, Mars

Heterolithic, boulder-containing, pebble-strewn surfaces occur along the lower slopes of Aeolis Mons (“Mt. Sharp”) in Gale crater, Mars. They were observed in HiRISE images acquired from orbit prior to the landing of the Curiosity rover. The rover was used to investigate three of these units named Blackfoot, Brandberg, and Bimbe between sols 1099 and 1410. These unconsolidated units overlie the lower Murray formation that forms the base of Mt. Sharp, and consist of pebbles, cobbles and boulders. Blackfoot also overlies portions of the Stimson formation, which consists of eolian sandstone that is understood to significantly postdate the dominantly lacustrine deposition of the Murray formation. Blackfoot is elliptical in shape (62 x 26 m), while Brandberg is nearly circular (50 x 55 m), and Bimbe is irregular in shape, covering about ten times the area of the other two. The largest boulders are 1.5–2.5 m in size and are interpreted to be sandstones. As seen from orbit, some boulders are light-toned and others are dark-toned. Rover-based observations show that both have the same gray appearance from the ground and their apparently different albedos in orbital observations result from relatively flat skyfacing surfaces. Chemical observations show that two clasts of fine sandstone at Bimbe have similar compositions and morphologies to nine ChemCam targets observed early in the mission, near Yellowknife Bay, including the Bathurst Inlet outcrop, and to at least one target (Pyramid Hills, Sol 692) and possibly a cap rock unit just north of Hidden Valley, locations that are several kilometers apart in distance and tens of meters in elevation. These findings may suggest the earlier existence of draping strata, like the Stimson formation, that would have overlain the current surface from Bimbe to Yellowknife Bay. Compositionally these extinct strata could be related to the Siccar Point group to which the Stimson formation belongs.

58 GEOSCIENCES↗