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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

X-ray fluorescence mapping: Insights into mesoscale structure impact on battery functional electrochemistry

Abstract Electron transfer and ion transport occurs over multiple-length scales ranging from the atomic to mesoscale within battery materials and electrodes. Micro-X-ray fluorescence (µ-XRF) is an important characterization tool as it can resolve structural, compositional, and redox information while providing insight into the spatial distribution of an electroactive material. In this work, µ-XRF mapping is used to probe the distribution of iron within thin planar slurry-based and thick porous carbon nanotube (CNT)-based magnetite (Fe 3 O 4 ) electrodes. Notably, the porous CNT-based electrode showed homogenous distribution of Fe within the electrode whereas the planar electrode demonstrated distinct Fe aggregates. This information was used to rationalize the electrochemistry observed by cyclic voltammetry and galvanostatic cycling. The thick porous electrode delivered 215% more capacity per gram of magnetite during the first discharge, consistent with increased electrode homogeneity enabling effective ion access and electron transfer. Graphical Abstract

Sadique, Nahian↗
DOE OSTI2025

Block Copolymer-Templated Synthesis of Fe–Ni–Co-Modified Nanoporous Alumina Films

Despite intense interest in the catalytic potential of transition metal oxide heterostructures, originating from their large surface area and tunable chemistry, the fabrication of well-defined multicomponent oxide coatings with controlled architectures remains challenging. Here, we demonstrate a simple and effective swelling-assisted sequential infiltration synthesis (SIS) strategy to fabricate hierarchically porous multicomponent metal-oxide electrocatalysts with tunable bimetallic composition. A combination of solution-based infiltration (SBI) of transition metals, iron (Fe), nickel (Ni), and cobalt (Co), into a block copolymer (PS73-b-P4VP28) template, followed by vapor-phase infiltration of alumina using sequential infiltration synthesis (SIS), was employed to synthesize porous, robust, conformal and transparent multicomponent metal-oxide coatings like Fe/AlO x , Fe+Ni/AlO x , and Fe+Co/AlO x . Electrochemical assessments for the oxygen evolution reaction (OER) in a 0.1 M KOH electrolyte demonstrated that the Fe+Ni/AlO x composite exhibited markedly superior catalytic activity, achieving an impressive onset potential of 1.41 V and a peak current density of 3.29 mA/cm 2 . This superior activity reflects the well-known synergistic effect of alloying transition metals with a trace of Fe, which facilitates OER kinetics. Overall, our approach offers a versatile and scalable path towards the design of stable and efficient catalysts with tunable nanostructures, opening new possibilities for a wide range of electrochemical energy applications.

conformal films↗
DOE OSTI2026

Flow synthesis of iron oxide nanoparticles: using multiple precursor additions to improve size control

Controlling the size of iron oxide nanoparticles while maintaining uniformity in flow-based synthesis systems has been a great challenge in nanoparticle synthesis. Using an extended LaMer mechanism, we improve both the size and shape uniformity as compared to a conventional flow synthesis. The key to this approach is the injection of additional Fe precursor during the flow reaction, providing extra precursor during the growth process leading to a size focusing step. This approach has also allowed for the systematic variation of the nanoparticle size produced in the flow reaction. This work represent a new synthetic concept for improving the size uniformity of iron oxide nanoparticles in flow-based synthesis and has potential for application across a wide range of nanoparticle systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanisms and heterogeneity of in situ mineral processing by the marine nitrogen fixer Trichodesmium revealed by single-colony metaproteomics

The keystone marine nitrogen fixer Trichodesmium thrives in high-dust environments. While laboratory investigations have observed that Trichodesmium colonies can access the essential nutrient iron from dust particles, less clear are the biochemical strategies underlying particle–colony interactions in nature. Here we demonstrate that Trichodesmium colonies engage with mineral particles in the wild with distinct molecular responses. We encountered particle-laden Trichodesmium colonies at a sampling location in the Southern Caribbean Sea; microscopy and synchrotron-based imaging then demonstrated heterogeneous associations with iron oxide and iron-silicate minerals. Metaproteomic analysis of individual colonies by a new low-biomass approach revealed responses in biogeochemically relevant proteins including photosynthesis proteins and metalloproteins containing iron, nickel, copper, and zinc. The iron-storage protein ferritin was particularly enriched implying accumulation of mineral-derived iron, and multiple iron acquisition pathways including Fe(II), Fe(III), and Fe-siderophore transporters were engaged. While the particles provided key trace metals such as iron and nickel, there was also evidence that Trichodesmium was altering its strategy to confront increased superoxide production and metal exposure. Chemotaxis regulators also responded to mineral presence suggesting involvement in particle entrainment. These molecular responses are fundamental to Trichodesmium’s ecological success and global biogeochemical impact, and may contribute to the leaching of particulate trace metals with implications for global iron and carbon cycling.

Held, Noelle A.↗
DOE OSTI2025

Architecture, catalysis and regulation of methylthio-alkane reductase for bacterial sulfur acquisition from volatile organic compounds

Bacteria utilize methylthio-alkane reductase (MAR) to acquire sulfur from volatile organic sulfur compounds. Reductive cleavage of methylthio-ethanol and dimethylsulfide liberates methanethiol for methionine synthesis and concomitantly releases ethylene and methane, respectively. Here we show that the native MAR of Rhodospirillum rubrum is a two-component system composed of a MarH ATP-dependent reductase and a MarDK catalytic core, whose architecture parallels nitrogenase. MarS complexes with MarDK to downregulate MAR activity during cellular sulfate influx, based on chromatographic and activity analyses. MarDK possesses complex metallocofactors resembling, but not identical to, nitrogenase P- and iron-only M-clusters, designated as mar1 and mar2 clusters based on metal, spectroscopic and mutagenesis analyses. They exhibit electronic features similar to the iron-only nitrogenase under turnover and, remarkably, are matured by MarB or nitrogenase NifB, resulting in maturase-dependent activity profiles. Altogether, this suggests a broader scope of reactivity, mechanisms and regulation in microbial metabolism for the nitrogenase-like family of enzymes than previously considered.

09 BIOMASS FUELS↗
DOE OSTI2023

Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations

Abstract Dislocation loops are ubiquitous in irradiated materials, and dislocation loop bias plays a critical role in void swelling. However, due to complicated interactions between dislocation loops and point defects, it is challenging to evaluate the bias factors of dislocation loops. Here, we determine the bias of sessile < 100 > loops in α-iron using a recently developed atomistic approach based on the lifetime of point defects. We establish a mechanistic understanding of the loop interaction based on the diffusion tendency of point defects near the loop core region. Mobile self-interstitial atoms tend to be absorbed from the edge of the loop, and a trapping region perpendicular to the habit plane of the loop exists. The dislocation loop bias is found to be substantially lower than those of straight dislocations in α-iron and should be included in swelling rate estimates. With the obtained sink strength and bias values, agreement is achieved with experimental results for both absolute values and temperature dependence.

Yu, Ziang↗
DOE OSTI2021

Midwest Nuclear-based Net-Zero Carbon Steelmaking Demonstration

Globally, the iron and steel industry accounts for around a quarter of GHG emissions from the manufacturing sector , which is about 7% of the 33 gigatonnes (Gt) of global CO 2 emissions . Thus, globally, the steel industry is a 2-3 Gt CO 2 per year emissions challenge. The steel industry is important to the U.S. economy with output equal to $0.5 trillion and domestic production capacity is critical to national defense, infrastructure, energy production, and transportation. President Biden’s executive order on climate identifies actions and policies to put the Nation on a path to achieve net-zero carbon emissions, economy-wide, by no later than 2050. To achieve this, deep carbon reductions in the power, transportation, buildings and capital-intensive industrial manufacturing segments such as steel, cement and chemicals need to be addressed. In its recent “Accelerating Decarbonization of the U.S. Energy System” report , the National Academy of Sciences (NAS) stated that, “while technology exists to decarbonize all parts of the energy system, some sectors remain at precommercial or first-of-a-kind demonstration stages and require significant improvement in cost and performance to become commercially viable.” The NAS goes on to state that these hard to decarbonize sectors include “aviation, shipping, and industrial subsectors such as steel, cement, and chemicals manufacturing .” The Administration has proposed a timeline to decarbonize energy, transportation and then industry and manufacturing. From a life-cycle approach, decarbonizing steel and other large industrial inputs are necessary to decarbonize transformations in energy and transportation. DOE’s TRI-Lab Consortium’s Integrated Energy Systems (IES) program is a collaboration amongst DOE’s three applied energy laboratories: the National Energy Technology Laboratory; National Renewable Energy Laboratory and Idaho National Laboratory. The IES approach looks at more tightly integrating low-carbon nuclear energy, renewable electricity, energy storage, load/demand balancing, and biomass (including plastics and other wastes) with one or more industrial processes that utilize heat and/or power from these clean and waste energy sources to produce a low-carbon commodity-scale product.

08 HYDROGEN↗
DOE OSTI2022

Magnetostrictive Ultrasonic Waveguide Transducer for In-Pile Thermometry

Real-time and reliable temperature measurement on nuclear fuels is crucial for the safe operation of existing pressurized-water reactors and future advanced nuclear reactors. Magnetostrictive materials deform when subjected to a magnetic field or exhibit magnetization variation when stressed. Here, based on these properties, this study prototyped an ultrasonic thermometer (UT) consisting of a magnetostrictive waveguide, a dc coil providing appropriate magnetic biasing, and an ac coil generating an acoustic impulse and detecting the resulting acoustic echoes. By tracking the time of flight between the excitation pulse and the echoes, the UT can potentially detect nuclear fuel cladding temperature from a long distance. In this study, magnetostrictive iron–gallium alloys, or Galfenol, were selected as the waveguide due to their large magnetostriction, superior temperature survivability, excellent radiation resilience, and high mechanical robustness. A multiphysics finite-element model considering electrical, magnetic, and mechanical dynamics in the magnetostrictive UT was then developed. The model exhibited an error of 0.24% in time-of-flight simulation and, therefore, enabled computer-aided design and guided signal processing. Between room temperature and 120 °C, the new Galfenol-based UT exhibits a linear sensitivity of 162.8×10 ₋6 °C ₋1 , which is 51.7% higher than a previous magnetostrictive UT based on iron–cobalt–vanadium alloys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Symmetry-Breaking Design of an Organic Iron Complex Catholyte for a Long Cyclability Aqueous Organic Redox Flow Battery

The limited availability of a high-performance catholyte has hindered development of aqueous organic redox flow batteries (AORFB) that are environmentally benign, have tunable structures, and are safer than their traditional transition metal ion-based counterparts for large-scale energy storage. In this paper, a symmetry-breaking design of iron complexes with 2,2’-bipyridine-4,4’-dicarboxylic (Dcbpy) acid and cyanide ligands is described. By introducing two ligands to the metal center, the complex compounds (M4[FeII(Dcbpy)2(CN)2], M = Na, K) exhibited 4.2 times higher solubility (1.22 M, 33 Ah/L) and a 50% increase in potential compared with the widely used ferrocyanide. The symmetry-breaking, iron complex catholyte-based AORFBs were demonstrated at a concentration near the solubility limit (1.02 M Na4[FeII(Dcbpy)2(CN)2]) with a 1:1 catholyte:anolyte electron ratio. The AORFBs achieved a cell voltage of 1.2 V and a demonstrated energy density of 12.5 Wh/L. This symmetry-breaking design paves the way for development of metal complexes for high-energy-density AORFBs.

Li, Xiang↗
DOE OSTI2025

Stable, Efficient Iron Electrodeposition via Anion-Directed Control of Fe(II) Coordination

Traditional steelmaking processes consume about 7% of the world’s energy supply, with reduction of iron oxides into iron via blast furnaces representing the most energy-demanding and capital-intensive step. To economize and modularize iron reduction processes, we aim to develop an electrodeposition technique to reduce aqueous iron ions to metallic iron. However, the hydrogen reduction reaction (HER) occurs at a more positive standard reduction potential than the iron reduction reaction. In addition, aqueous Fe(II) cations easily precipitate at mildly acidic conditions (pH ≥ 3), which limits the deposition efficiency and degrades deposit quality. To address these challenges, we first search for anions that have intermediate coordination strength with Fe(II) based on the hard-soft acid-base theory, trading a slightly more negative Fe(II) reduction potential for a considerably broader pH stability range. We select citrate with predicted intermediate coordination strength, in combination with more weakly coordinating anions (e.g., SO 4 2- , Cl - ) to control the coordination structure of Fe 2+ for improved electrolyte stability and electrodeposition behavior. We find that citrate coordination stabilizes Fe 2+ -based electrolytes at higher pH conditions (4.8–5.5), significantly extending their shelf life while also suppressing HER during Fe electrodeposition by orders of magnitude. To measure Faradaic efficiencies (FE), we developed a straightforward, titration-based methodology to quantify the amount of deposited iron regardless of the rate of concurrent HER. Although coordination between citrate and Fe 2+ decreases the reduction potential of Fe(II), high FE (≥98%) was achieved at 10 mA cm -2 . FE and achievable deposition rates are tunable by both concentration and the ratio of Fe 2+ to citrate. In all cases, Raman spectroscopy and X-ray diffraction (XRD) reveal that iron deposition in citrate-containing electrolytes suppresses iron oxide/hydroxide precipitation, in contrast to deposits generated in citrate-free electrolytes. Altogether, this work demonstrates that citrate-mediated anion coordination enables high-purity iron electrodeposition with increased FE, high current density, and improved electrolyte stability. This multi-anion coordination strategy provides a versatile framework for designing stable electrolyte and efficient metal electrodeposition.

coordination↗
DOE OSTI2023

Non-Fouling, Low Cost Electrolytic Coagulation & Disinfection for Treating Flowback and Produced Water for Reuse

Executive Summary This Final Report is composed of two major sections. The first section presents experimental results obtained in the laboratory during Budget Period 1. The second section presents results from the field test conducted during Budget Period 2. Laboratory Results This research investigated a novel electrochemical process for producing a ferric iron coagulant for use in treating flowback and produced water from hydraulic fracturing and oil production operations. The treatment system improves the effectiveness and lowers the cost of coagulation processes using Fe3+ as the coagulant. The electrolytic coagulant generation (ECG) system uses an electrochemical cell to produce acid and base from oilfield brine solutions. The acid is used to dissolve scrap iron to provide a Fe3+ coagulating agent. The base is used to neutralize the treated water. Compared to conventional electrocoagulation (EC), the main advantage of the ECG system is an order of magnitude lower cost for the source of iron. The second advantage over conventional EC is that it can deliver Fe3+ doses greater than 1 mM, since it is not limited by the amount of dissolved oxygen in the water required to oxidize ferrous to ferric iron. The capital costs for conventional EC and the ECG system are similar, but the operational costs for the ECG system are an order of magnitude lower than conventional EC. The combined costs for iron and electrical energy for treating 1 m3 of FPW with 1 mM Fe3+ is estimated to be $0.87 for conventional EC, and $0.087 for the ECG system. The estimated all-in cost for treating FPW with a 2 mM Fe3+ dose is $0.73/m3 ($0.12/bbl). Field Test Results The field test was conducted at the Paul Foster Central Tank Battery (CTB) in Lea County, New Mexico from November 10, 2022 through December 15, 2022. The feed water to the system was produced water from the Tatanka 1H formation. After approximately two weeks of testing, the initial batch of produced water had been treated and no untreated produced water was available. Thus, after this time, the feed water to the system consisted of previously treated water (i.e., recycled water). The recycled water had nearly all colloidal particles removed, and had a much lower alkalinity due to precipitation of carbonate minerals during the first pass through the system. Although the recycled water was not an ideal test solution due to its low particulate concentrations, its lower alkalinity did allow us to identify the main problem with the treatment system. The main problem with the treatment system was caused by the high alkalinity of the initial feed water (5.4 meq/L) that consumed a significant fraction of the electrochemically generated acid. This resulted in pH values exiting the iron contact tank that were too high to dissolve enough iron to effectively treat the produced water. Tests performed with recycled water with lower alkalinity did not have this issue, and dissolved iron concentrations greater than 20 mM could be achieved. One consistent observation was that effluent water from the iron contact tank was always free of particulates, even when fed with circumneutral solutions. This suggests that there is no need to dissolve high concentrations of iron if all the water to be treated is passed through the scrap iron canister. In this case, dissolved O2 and hypochlorous acid can promote sufficient iron corrosion to provide an effective coagulating agent – even in neutral pH water. This solves the problem resulting from highly alkaline produced water. Modifications to the design of the treatment system were made based on the field test results. These modifications will add minimal additional cost, and were tested in bench-scale laboratory experiments. In short-term testing, the modified treatment process was able to remove colloidal FeS particulates to levels below detection. Long-term, steady state testing will be required to determine whether the modified process is suitable for commercial treatment systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Evaluation of Iron‐Phosphate Glass–Ceramic Waste Form for Electrorefiner Salt Waste Simulant Dechlorinated With Phosphoric Acid

The importance of glass and glass–ceramic nuclear waste forms has been reaffirmed in recent years by the growing interest in nuclear power as a reliable energy source. Determination of processing methods for the disposal of halide-containing wastes will be essential for the advancement of nuclear technologies such as non-aqueous fuel reprocessing. Phosphate-based dechlorination and subsequent vitrification of radioactive salt waste into an iron-phosphate waste form have been identified as a potential processing scheme for electrochemical processing waste. The impact of H 3 PO 4 -based dechlorination of complex salt mixtures on the vitrification process and structure of the final iron-phosphate waste form has not yet been investigated. In this work, iron-phosphate glass–ceramics were made from simulant salt waste (48LiCl–33KCl–19NaCl mol%) dechlorinated with the H3PO4-based method. The glass-forming region was compared to that of traditionally prepared Na 2 O–Fe 2 O 3 –P 2 O 5 systems. For a candidate glass-forming composition, the processing scheme presented here was determined to favor Fe 3+ species. The O/P molar ratio was consistent for the candidate composition when dechlorinated at 400°C and 600°C in air and argon environments, indicating glass network connectivity was maintained despite variations in processing parameters. The results presented here validate processing schemes requiring iron-phosphate waste form synthesis following H 3 PO 4 -based dechlorination.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Unraveling Site Selective Magnetic Properties of Cobalt Sites in Critical Elements Lean RE(TM)5 Magnet Materials

We report here our discovery of crystallographic and interstitial sites and onsite electron correlation propelled intrinsic and derived permanent magnetic properties of critical elements lean RE(TM) 5 (RE = La, Ce and TM = Fe, Co) magnet materials. A full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) is used to investigate and analyze the electronic structure and magnetism of these RE(TM) 5 type structures. To better correlate the experimental results, the effective Coulomb (U) and exchange (J) interactions (Hubbard parameters) are crucial at the transition metal sites. Results show that the main propeller of magnetic anisotropy in these compounds is the cobalt atoms at the 2c sites not the 3g sites. This site-specific property and site preference energetics are used to replace 3g sites with non-critical elements such as iron that exhibits a larger magnetic moment. Based on this strategic replacement, we predict two new compounds that have a larger hardness parameter with a relatively large energy product due to the atomic dilution caused by interstitial addition of nitrogen in the compounds: CeCo 2 Fe 3 N 2 and LaCo 2 Fe 3 N 2 .

Rare-earths↗
DOE OSTI2020

Experimental parameters, combined dynamics, and nonlinearity of a magnonic-opto-electronic oscillator (MOEO)

We report the construction and characterization of a comprehensive magnonic-opto-electronic oscillator (MOEO) system based on 1550-nm photonics and yttrium iron garnet (YIG) magnonics. The system exhibits a rich and synergistic parameter space because of the ability to control individual photonic, electronic, and magnonic components. Taking advantage of the spin wave dispersion of YIG, the frequency self-generation as well as the related nonlinear processes becomes sensitive to the external magnetic field. Besides being known as a band-pass filter and a delay element, the YIG delay line possesses spin wave modes that can be controlled to mix with the optoelectronic modes to generate higher-order harmonic beating modes. With the high sensitivity and external tunability, the MOEO system may find usefulness in sensing applications in magnetism and spintronics beyond optoelectronics and photonics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Bipolar Membrane Capacitive Deionization for the Selective Capture of Lithium Ions from Brines and Conversion to Lithium Hydroxide

Meeting the increasing demand for lithium in vehicle electrification and renewable energy storage requires innovations in lithium-ion (Li + ) separations. Traditional solar evaporation methods for lithium recovery are slow and consume tremendous volumes of water and secondary chemicals (acids and bases). This study introduces a bipolar membrane capacitive deionization (BPM-CDI) unit for direct lithium extraction and LiOH production without the external addition of acids and bases. Utilizing de-lithiated lithium-iron-phosphate (LFP) coated carbon cloth electrodes, the BPM-CDI unit demonstrates selective Li + capture over competing ions. Molecular dynamics simulations and H-cell experiments elucidate pH inversion mechanisms during Li + release, yielding LiOH. The BPM-CDI platform efficiently removes Li + from synthetic brines featuring 8x higher Mg 2+ concentrations (200 ppm Mg 2+ ) and 26x higher Na + concentrations (682 ppm Na + ), achieving a LiOH concentration of 124 ppm (36 ppm Li + ) after 8 cycles of recirculation. Post-mortem analysis confirms electrode integrity and stability. BPM-CDI integrated with selective electrodes is a promising electrochemical separation-reactor platform for lithium recovery while producing LiOH.

Kulkarni, Tanmay↗
DOE OSTI2022

Uranium Retardation Capacity of Lithologies from the Negev Desert, Israel—Rock Characterization and Sorption Experiments

A series of batch experiments were performed to assess the uranium sorption capacity of four mineralogically distinct lithologies from the Negev Desert, Israel, to evaluate the suitability of a potential site for subsurface radioactive waste disposal. The rock specimens consisted of an organic-rich phosphorite, a bituminous marl, a chalk, and a sandstone. The sorption data for each lithology were fitted using a general composite surface complexation model (GC SCM) implemented in PHREEQC. Sorption data were also fitted by a non-mechanistic Langmuir sorption isotherm, which can be used as an alternative to the GC SCM to provide a more computationally efficient method for uranium sorption. This is because all the rocks tested have high pH/alkalinity/calcium buffering capacities that restrict groundwater chemistry variations, so that the use of a GC SCM is not advantageous. The mineralogy of the rocks points to several dominant sorption phases for uranyl (UO 2 2+ ), including apatite, organic carbon, clays, and iron-bearing phases. The surface complexation parameters based on literature values for the minerals identified overestimate the uranium sorption capacities, so that for our application, an empirical approach that makes direct use of the experimental data to estimate mineral-specific sorption parameters appears to be more practical for predicting uranium sorption.

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

Inhibition of Reaction Layer Formation on MgO(100) by Doping with Trace Amounts of Iron

Despite extensive research on MgO’s reactivity in the presence of CO 2 under various conditions, little is known about whether impurities incorporated into the solid, such as iron, enhance or impede hydroxylation and carbonation reactions. The purity of the MgO required for the successful implementation of MgO looping as a direct air capture technology affects the deployment costs. With this motivation, we tested how incorporated iron impacts MgO (100) reactivity and passivation layer formation under ambient conditions by using atomic force microscopy, electron microscopy, and synchrotron-based X-ray scattering. Based on electron microprobe analysis, our MgO samples were 0.5 wt % iron, and Mössbauer spectroscopy results indicated that 70% of the iron is present as Fe(II). We find that even these low levels of iron dopants impeded both the hydroxylation at various relative humidities (10%, 33%, 75%, and >95%) and carbonation in CO 2 (33%, 75%, and >95%) on the (100) surface. Crystalline reaction products were formed. Reaction layers on the sample were easily removed by exposing the sample to deionized water for 2 min. Overall, our findings demonstrate that the presence of iron dopants slows the reaction rate of MgO, indicating that MgO without incorporated iron is preferable for mineral looping applications.

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

First-principles study of L -shell iron and chromium opacity at stellar interior temperatures

Recently developed free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter has been applied for studying L-shell opacity of iron and chromium at T = 182 eV. We use Mermin–Kohn–Sham density functional theory with a ground-state and a fully temperature-dependent generalized gradient approximation exchange-correlation (XC) functionals. It is demonstrated that the role of XC at such a high-T is negligible due to the total free-energy of interacting system being dominated by the noninteracting free-energy term in agreement with estimations for the homogeneous electron gas. Furthermore, our DFT predictions are compared to the radiative emissivity and opacity of dense plasmas model, to the real-space Greens function method, and to experimental measurements. Good agreement is found between all three theoretical methods, and in the bound–continuum region for Cr when compared to the experiment, while the discrepancy between direct DFT calculations and the experiment for Fe remains essentially the same as for plasma-physics models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗