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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Techno-Economic Analysis and Life Cycle Assessment of Waste Lignin Fractionation and Valorization Using the ALPHA Process

Techno-Economic Analysis (TEA) and Life Cycle Assessment (LCA) were performed on the Aqueous Lignin Purification with Hot Agents (ALPHA) process, which is being investigated for the fractionation and purification of raw, bulk lignins recovered from cellulosic ethanol biorefineries or Kraft pulp mills. Here, ALPHA is proposed for the isolation of lignin from a corn stover-to-ethanol plant into purified low, medium, and high molecular weight (MW) fractions for producing polyurethane foam, activated carbon, and carbon fiber, respectively. A scenario analysis was conducted to determine the effect of ALPHA solvent choice on process economics and environmental performance. Solvent choice was found to have a significant impact on ALPHA, with a minimum selling price of 838/tonne with use of acetic acid vs 463/tonne with ethanol. Conversion of the lignin, processed with ethanol solvent, to high-value products yields 151 million/year in profit, which over 30 years results in a total net present value of 533 million. A life cycle assessment was conducted to determine the “gate-to-gate” greenhouse gas emissions and energy consumption of the lignin-based products compared to fossil-based equivalents. In conclusion, a value allocation scenario was conducted and it was determined that products generated using the ALPHA process with ethanol have similar or lower greenhouse gas emissions than the same products from fossil feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2026

Author Correction: US oil and gas system emissions from nearly one million aerial site measurements

Correction to: Naturehttps://doi.org/10.1038/s41586-024-07117-5 Published online 13 March 2024 In the version of the article initially published, several errors were present and have been corrected in the HTML and PDF versions of the article and Supplementary Information. The main results, conclusions, and our interpretations of the data remain unchanged. See the new Supplementary Information Section S15 for a more detailed description of the errors corrected and the resulting effects on the analysis. Data processing and methods corrections Overflight count correction: We previously used pre-computed source coverage data for some Carbon Mapper campaigns that was computed differently than was required for our analysis. We have re-computed Carbon Mapper source coverage based on flightline polygons and source coordinates. Transition point computation, well sites: The updated version now correctly compares the cumulative emissions distribution of simulated well site emissions with that of aerially detected sources (rather than plumes) when computing the transition point. Transition point computation, midstream: Additionally, the transition point calculation has been corrected to exclude aerially detected midstream emissions below the transition point, which was previously leading to double counting of these emissions. This error was not present for upstream (well site) emissions. Calculation errors Unit error: We corrected a specific unit conversion error affecting well site emissions in the Kairos Fort Worth dataset. Across all datasets, we also correct the conversion factor for converting from standard volume to mass for midstream emissions. Sorting error: We correct code that was applying incorrect sorting when computing correction factors to account for partial detection at well sites. Small typographical corrections were made in Fig. 1b and SI Section S4.1. Data processing and methods corrections Overflight count correction: We previously used pre-computed source coverage data for some Carbon Mapper campaigns that was computed differently than was required for our analysis. We have re-computed Carbon Mapper source coverage based on flightline polygons and source coordinates. Transition point computation, well sites: The updated version now correctly compares the cumulative emissions distribution of simulated well site emissions with that of aerially detected sources (rather than plumes) when computing the transition point. Transition point computation, midstream: Additionally, the transition point calculation has been corrected to exclude aerially detected midstream emissions below the transition point, which was previously leading to double counting of these emissions. This error was not present for upstream (well site) emissions. Calculation errors Unit error: We corrected a specific unit conversion error affecting well site emissions in the Kairos Fort Worth dataset. Across all datasets, we also correct the conversion factor for converting from standard volume to mass for midstream emissions. Sorting error: We correct code that was applying incorrect sorting when computing correction factors to account for partial detection at well sites. Small typographical corrections were made in Fig. 1b and SI Section S4.1. The following practices may help researchers conducting similar analyses avoid making similar errors: 1, Clear, accessible documentation explaining the interpretation of all columns in data input tables and all internal variables within the model, 2, Simple cross-check calculations computed before and after unit conversions.

Sherwin, Evan D↗
NASA NTRS1981

A new method for inferring carbon monoxide concentrations from gas filter radiometer data

A method for inferring carbon monoxide concentrations from gas filter radiometer data is presented. The technique can closely approximate the results of more costly line-by-line radiative transfer calculations over a wide range of altitudes, ground temperatures, and carbon monoxide concentrations. The technique can also be used over a larger range of conditions than those used for the regression analysis. Because the influence of the carbon monoxide mixing ratio requires only addition, multiplication and a minimum of logic, the method can be implemented on very small computers or microprocessors.

Wallio, H. A.↗
DOE OSTI2021

Mesoporous Textured Fe-N-C Electrocatalysts as Highly Efficient Cathodes for Proton Exchange Membrane Fuel Cells

A new platinum group metal (PGM)-free proton exchange membrane fuel cell (PEMFC) cathode catalyst materials, synthesized using the VariPore™ method by Pajarito Powder, LLC, are characterized for their structure and activity. The physico-chemical analysis of the iron-nitrogen-carbon (Fe-N-C) electrocatalysts show mesoporous carbon material effectively doped with iron and nitrogen. The materials have an average pore size of 7-8 nm and high specific surface area. The Fe-N-C catalysts exhibit good oxygen reduction reaction (ORR) activity in 0.5 M H2SO4 electrolyte with high half-wave potential and sustainable electrochemical stability over 10,000 repeated potential cycles with insignificant losses in their activities. As cathode catalysts in a PEMFC, the Fe-N-C materials deliver remarkably good fuel cell performance at low overpotential approaching that of the commercial Pt catalyst. The high ORR electrocatalytic activity of these Fe-N-C catalysts is credited to the synergy between nitrogen-moieties, specifically pyrrolic-N, pyridinic-N, and graphitic-N, and iron in addition to the high mesoporosity that facilitate an effective reaction path in boosting the electrocatalytic activity and stability.

DIRECT ENERGY CONVERSION↗
DOE OSTI2026

TCF Base Technology-Specific: Real-time soil core scanner for carbon and other elements (Final Report)

The aim of this project was to commercialize an instrument that will accurately and precisely measure carbon in soil, providing a breakthrough in scalable soil core analysis and enabling a robust measurement of the total amount of carbon per acre. The instrument will measure the whole soil core, rather than just a few sub-samples, and provide data for carbon depth profiling, as well as other key soil elements such as Al, Si, O, Fe. This instrument will provide faster turnaround times and more precise results than current methods (such as loss on ignition), facilitating the analysis of many soil cores per acre. Ultimately, this will enable farmers to improve their carbon-in-soil content, thus contributing to an improved soil health and product yield. To achieve this goal, we divided the project into three main tasks: 1) commercialization research, 2) technical development, and 3) instrument development, demonstration, and benchmarking.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Leaf mass area, leaf carbon and nitrogen content of 18 plant species, Seward Peninsula, Alaska, 2023

Leaf mass per area (LMA), and leaf carbon and nitrogen content of Arctic vegetation species from three sites on the Seward Peninsula, Alaska. The plants were sampled in July 2023 from the Kougarok Mile 64, Teller Mile 27 and Council sites as part of an ongoing project to improve the understanding of stomatal conductance and photosynthetic parameterization of Arctic plant functional types (PFTs). Species sampled included deciduous tall and dwarf shrubs, forbs, and graminoids, for a total of 18 species. All sampled leaves were used for gas exchange measurements prior to analysis of LMA and leaf carbon and nitrogen content. The data and metadata files included in this data package are in .csv format. See related dataset NGA509 for leaf-level gas exchange measurements and shrub traits (size, thaw depth, soil moisture).The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A comparison of carbon impurities in pre- and post-melt uranium Part 1: Scanning electron microscopy analysis

Although C impurities in U have been studied for decades, fundamental questions regarding their incorporation, migration, and overall transformation during metal processing still exist. In two written Parts, we compare the chemical speciation, distribution, crystallography, and morphologies (size, shape, etc.) of carbon-containing impurities in U metal both before and after melting using high resolution analytical electron microscopy (AEM). This first Part demonstrates the variability of carbide inclusions in depleted U (DU) metal with respect to their chemical phases and morphologies as observed by scanning electron microscopy (SEM). Here, a variety of inclusion types, such as the pill-shaped U monocarbide (UC), previously only hypothesized, are summarized. Additionally, delineation between hopper-shaped U carbonitride U(C,N) and dendritic UC inclusions is discussed in relationship to archived literature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A comparative techno-economic analysis of renewable methanol synthesis from biomass and CO 2 : Opportunities and barriers to commercialization

Global demand for methanol as both a chemical precursor and a fuel additive is rising. At the same time, numerous renewable methanol production pathways are under development, which, if commercialized, could provide significant environmental benefits over traditional methanol synthesis pathways. However, it is difficult to compare technologies at different maturity levels, with differing feedstocks, and with significant differences in overall process design. Thus, there is a need to harmonize the analyses of renewable pathways using a consistent techno-economic approach to evaluate the potential for commercialization of various pathways. This analysis uses a novel cross-comparison method to assess near-term and long-term viability of both low- and high-maturity level technologies. Furthermore, the techno-economic assessment considers cost factors critical to market acceptance combined with carbon- and energy-efficiency assessments of three renewable pathways compared with a commercial baseline. We find that biomass gasification to methanol represents a near-term viable pathway with a high technology readiness level and commercially competitive market price. If cost-reducing technological improvements can be realized and scaled up in the CO 2 electrolysis pathways, the potential for higher carbon efficiencies may help drive market adoption of these more modular, direct conversion pathways in future markets as they present an opportunity to better support global decarbonization efforts through efficient waste carbon utilization.

09 BIOMASS FUELS↗
DOE OSTI2022

Tuscaloosa Marine Shale Laboratory

The Tuscaloosa Marine Shale (TMS) in Louisiana and Mississippi is an Upper Cretaceous source rock formation sandwiched between the sands of the upper and lower Tuscaloosa sections. The TMS is believed to be the source rock for underlying prolific Tuscaloosa sand formation. The TMS has an unproven estimate of 7,000,000,000 bbls of recoverable oil while its current total average production is about 3,000 bbls of oil per day in 2017. In 2013 and 2014, more than 80 wells were drilled horizontally into the TMS that were fractured using multi-stage fracturing technology. The results from this have been mixed, but recent production for several wells show an appealing initial oil production rate of more than 1000 bbl/day. The preliminary core analysis by industry partners and a few literature studies shows that the TMS is one of the most clay-rich and sensitive shales to water. Due to these and other technical problems, there is high risk for the economic development of TMS compared to other shale plays. The experiences of major industrial players in the TMS show the necessity of open and collaborative efforts to better understand the critical gaps in the development of this challenging and potentially highly economic shale play to enable more cost-efficient and environmentally-sound recovery from this unconventional liquid-rich shale play. The overall objective of this project is to form a consortium of science and industry partners to address the following six major objectives using scientific and technical approaches: 1. To improve wellbore integrity by better understanding the sources of the wellbore instability issues, proposing innovative mud and cement design for the TMS. 2. To improve formation evaluation using laboratory techniques for the evaluation of mineralogical composition, organic content, and produced-water chemistry as well as well log and geophysical analysis. 3. To determine the role of geologic discontinuities on fracture growth and shale creep behavior using digital image correlation technique. 4. To investigate the application of stable CO 2 foam and super-hydrophobic proppants for improved reservoir stimulation. 5. To better understand the nature of water/hydrocarbon/CO 2 flow in clay and organic-rich formation and the role of water/fluid interaction on recovery. 6. To prepare better socio-economic environment for TMS development by community engagement. Subsequently, the TMS virtual laboratory conducted testing and analysis of various properties of rock and formation fluids from the TMS, including but not limited to the following: Analyzing reports and logs to better understand the source of wellbore instability in TMS wells; Experiments to design a customized cement based on TMS requirements; Experiments to obtain the mineralogical and geochemical composition of TMS samples; Seismic analysis of TMS geophysical data to better predict total organic carbon (TOC) content and brittleness in TMS; Well log analysis to better estimate the TOC and geo-mechanical properties of TMS; Experiments on formation water to understand the chemistry of produced water; Experiments to determine the role of lamination and natural fractures on fracture propagation or rock deformation using digital image correlation technique in in-direct tensile tests, semi-circular bend test and creep tests Experiments to determine the stability and rheological properties of nanoparticle-stabilized CO 2 foam in TMS rock samples; Experiments to determine fluid dynamics in un-propped TMS fractures and the role of nano-coating of proppants on fluid dynamics in fractures with proppants; Micro-fluidics experiments to enhance the understanding of fluid dynamics in tight liquidrich pores with high clay content; Socio-economic studies to better engage communities in TMS development.

58 GEOSCIENCES↗
DOE OSTI2025

MRCI Task 3: Facilitating Data Collection, Sharing, and Analysis Final Technical Summary Report

The Midwest Regional Carbon Initiative (MRCI) Task 3.0 was defined to facilitate development of carbon capture, utilization, and storage (CCUS) in the region by collection and sharing of existing and new technical data from CCUS projects and research. The task also included support for further analysis and assessment of tools by the project team and by researchers working on programs such as National Risk Assessment Partnership (NRAP), machine learning (ML) techniques, and assessment and improvement of CCUS site assessment, operations, and monitoring aspects. Work under Task 3.0 addressed key issues related to CCUS deployment and provided foundational research and datasets to help establish CCUS projects in the MRCI. Report Authors and Principal Technical Contributors: Joel Sminchak, Laura Keister, Mackenzie Scharenberg, Priya Ravi-Ganesh, Autumn Haagsma, Srikanta Mishra, Jared Hawkins, Jared Schuetter, Amy Lang, Jaelen Lewis, Derrick James, Jorge Barrios, Stuart Skopec, and Sanjay Mawalkar (Battelle). Chris Korose, Carl Carmen, Nate Grigsby, Nathan Webb (Illinois State Geological Survey). Principal Investigators: Dr Neeraj Gupta, Dr. Chris Korose.

MRCI,NRAP,data collection,data compilation,legacy ↗
DOE OSTI2026

All You Can Eat Yeast: Substituting Hexose Transporters With AtSWEET7 Alleviates Glucose Repression, Enabling Simultaneous Utilization of Sugars in Renewable Feedstocks

Yeast sugar transporters have highly evolved for preferential glucose transport, a significant roadblock for utilizing non-glucose sugars in renewable feedstocks such as lignocellulosic biomass. To enable simultaneous transport of multiple sugars, native hexose transporters were replaced by SWEET7p from Arabidopsis thaliana in engineered Saccharomyces cerevisiae capable of fermenting xylose. Engineered S. cerevisiae exhibited reduced glucose preference, simultaneously co-fermenting glucose, mannose, fructose, and xylose both in synthetic and industrial media. Continuous culture experiments demonstrated the co-consuming phenotype and alleviation of glucose repression by engineered S. cerevisiae. In addition to hexose and pentose, the NKSW7-1 strain consumed xylitol as a carbon source. Through transcriptomic and metabolomic analysis of the NKSW7-1 strain, we show that the replacement of HXT1-7 with AtSWEET7 led to systemwide reprogramming of the central carbon metabolism. This broad transport capacity of AtSWEET7p holds promise for achieving co-consumption of all sugars in underutilized renewable feedstocks by microbial cell factory.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Energy System Transitions and Low-Emission Pathways in Australia, Brazil, Canada, China, EU-28, India, Indonesia, Japan, Republic of Korea, Russia, and United States

The Paris Agreement invited Parties to submit long-term, low-emission development strategies. This study presents national low-emission scenarios to inform such strategies for Australia, Brazil, Canada, China, EU, India, Indonesia, Japan, Russia, Republic of Korea and the USA. The study uses country-level energy–economy and integrated assessment models (IAMs) that incorporate detailed and disaggregated representations of the energy demand and supply systems that are difficult to capture in global IAMs. Models were used to explore low-carbon pathways up to 2050, providing insights in their implications for country emissions, energy system restructuring, energy–economy indicators and system costs. The analysis shows that the low-carbon scenarios of most economies studied here are consistent with pathways limiting global warming to below 2 °C.

Fragkos, Panagiotis↗
NASA NTRS2005

The Hollow Spheres of the Orgueil Meteorite: A Re-Examination

In 1971, Rossignol-Strick and Barghoorn provided images and a description of a number of spherical hollow microstructures showing well-defined walls in acid macerated extract of the Orgueil CI carbonaceous meteorite. Other forms such as membranes and spiral shaped structures were also reported. The carbon-rich (kerogen) hollow spheres were found to be in a narrowly constrained distribution of sizes (mainly 7 to 10 microns in diameter). Electron microprobe analysis revealed that these spheres contained Carbon, possibly P, N, and K. It was established that these forms could not be attributed to pollen or other recent terrestrial contaminants. It was concluded that they most probably represented organic coatings on globules of glass, olivine or magnetite in the meteorite. However, recent studies of the Orgueil meteorite have been carried out at the NASA/Marshall Space Flight Center with the S-4000 Hitachi Field Emission Scanning Electron Microscope (FESEM). These investigations have revealed the presence of numerous carbon encrusted spherical magnetite platelets and spherical and ovoidal bodies of elemental iron in-situ in freshly fractured interior surfaces of the meteorite. Their size range is also very narrowly constrained (typically approximately 6 to 12 microns) in diameter. High resolution images reveal that these bodies are also encrusted with a thin carbonaceous sheath and are surrounded by short nanofibrils that are shown to be composed of high purity iron by EDAX elemental analysis. We present Secondary and Backscatter Electron FESEM images and associated EDAX elemental analyses and 2D X-ray maps of these forms as we re-examine the hollow spheres of Orgueil and attempt to determine if they are representatives of the same population of indigenous microstructures.

Hoover, Richard B.↗
NASA NTRS1998

Diurnal Reflectance Changes in Vegetation Observed with AVIRIS

Among the most important short-term dynamic biological processes are diurnal changes in canopy water relations. Plant regulation of water transport through stomatal openings affects other gaseous transport processes, often dramatically decreasing photosynthetic fixation of carbon dioxide during periods of water stress. Water stress reduces stomatal conductance of water vapor through the leaf surface and alters the diurnal timing of stomatal opening. Under non-water stressed conditions, stomates typically open soon after dawn and transpire water vapor throughout the daylight period. During stress periods, stomates may close for part of the day, generally near mid-day. Under prolonged stress conditions, stomatal closure shifts to earlier times during the day; stomates may close by mid-morning and remain closed until the following morning - or remain closed entirely. Under these conditions the relationship between canopy greenness (e.g., measured with a vegetation index or by spectral mixture analysis) and photosynthetic fixation of carbon is lost and the remotely sensed vegetation metric is a poor predictor of gas exchange. Prediction of stomatal regulation and exchange of water and trace gases is critical for ecosystem and climate models to correctly estimate budgets of these gases and understand or predict other processes like gross and net ecosystem primary production. Plant gas exchange has been extensively studied by physiologists at the leaf and whole plant level and by biometeorologists at somewhat larger scales. While these energy driven processes follow a predictable if somewhat asymmetric diurnal cycle dependent on soil water availability and the constraints imposed by the solar energy budget, they are nonetheless difficult to measure at the tree and stand levels using conventional methods. Ecologists have long been interested in the potential of remote sensing for monitoring physiological changes using multi-temporal images. Much of this research has focused on day-to-day changes in water use, especially for agricultural applications. Ustin et al. showed seasonal changes in canopy water content in chaparral shrub could be estimated using optical methods. Vanderbilt et al. followed asymmetric diurnal changes in the reflectance of a walnut orchard, but could not attribute specific reflectance changes to specific changes in canopy architecture or physiology. Forests and shrub lands in California experience prolonged periods of drought, sometimes extending six months without precipitation. The conifer and evergreen chaparral communities common to the foothill region around the central valley of California retain their foliage throughout the summer and have low transpiration rates despite high net radiation and temperature conditions. In contrast, grasslands and drought resistant deciduous species in the same habitat are seasonally dormant in summer. Because of differences in the mechanisms of drought tolerance, rooting depth and physiology between different plant communities in the region, it is likely that they display differences in diurnal water relations. The presence of diverse plant communities provides an opportunity to investigate possible diurnal landscape patterns in water relations that could be observed by an airborne hyperspectral scanner. This investigation of AVIRIS data collected over forest and shrub land represents the continuation of a prior investigation involving spectral mixture analysis of diurnal effects in the same AVIRIS data set.

Vanderbilt, V. C.↗
DOE OSTI2024

Leaf mass area, leaf carbon and nitrogen content, Seward Peninsula and Utqiagvik (Barrow), Alaska, 2022

Leaf mass per area (LMA), and leaf carbon and nitrogen content of Arctic vegetation species from three sites in Alaska, the Barrow Environmental Observatory (BEO), in Utqiagvik, and, two sites on the Seward Peninsula, Kougarok Mile 64 and Teller Mile 27. The plants were sampled in July 2022 as part of an ongoing project to improve the understanding of stomatal conductance in the Arctic. Species sampled from the BEO (from a 1 km2 area centered around 71.275°N, 156.641°W) were Arctagrostis latifolia, Arctophila fulva, Carex aquatilis, Eriophorum angustifolium, Petasites frigidus and Salix pulchra. Alnus viridis, Salix glauca and Salix pulchra were collected at the Seward Peninsula sites. All sampled leaves were used for gas exchange measurements prior to analysis of LMA and leaf carbon and nitrogen content. The data and metadata files included in this data package are in .csv format. See related datasets for stomatal response measurements.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Enhanced Phase Stability of Sm 2 (Fe, Al) 17 C x

Aluminum doping can improve the phase stability of metastable compound Sm 2 Fe 17 C x with a high carbon content (x > 1.5). We investigated the preferential site substitution of Al, chemical bonding, and structural stability in Sm 2 (Fe,Al) 17 C 3 using first-principle calculations. Our results reveal a strong correlation between the preferential substitution of Fe by Al and the atomic site chemical environment, which affects the overall phase stability. Specifically, Al preferentially occupies the 9d site in Sm 2 (Fe,Al) 17 C 3 . At the same time, Al prefers the site 6c in its parent phase Sm 2 (Fe,Al) 17 . Partial replacement of Fe with Al leads to a more negative formation energy, indicating enhanced thermodynamic stability. Crystal Orbital Hamilton Population (COHP) and Crystal Orbital Bond Index (COBI) analysis suggest that insertion of carbon weakens the bonding strength of Sm-Fe (18f) and Sm-Fe (18h), resulting in metastability of Sm 2 Fe 17 C x . Doping Al strengthens Al-Fe, Al-Sm, Sm-Fe (18f, 18h) and Fe–C bonding in Sm 2 (Fe,Al) 17 C 3 , as revealed by calculated COHP and COBI. These effects contribute to improved phase stability in the Al-doped 2:17 interstitial compound.

chemical bonding↗