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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhancing the Quantification of Critical Elements in WTE and Coal Ash via Alkaline Fusion: Superiority of Lithium Metaborate (LiBO 2 )

Ashes generated from coal combustion, as well as waste incineration, can be a potential source of critical elements necessary for the ongoing transition towards electrification and greener energy technologies. For the quantification of critical elements, traditional methods such as acid digestion are time-intensive and can fail to dissolve critical elements in refractory minerals. One potential solution is to adopt alkaline fusion for faster, total digestion. However, the role of flux choice and the subsequent digestion efficiency (DE) is unknown. Here, we report a systematic investigation on the feasibility of alkaline fusion with Lithium Metaborate (LiBO 2 ) and Lithium Tetraborate (Li 2 B 4 O 7 ) as fluxes for the digestion of two standard reference materials (BCR 176R and SRM 1633c). Our findings suggest that LiBO 2 yields higher DE values than Li 2 B 4 O 7 for several critical REEs and volatiles, such as Pb and Cd. Specifically, for REEs in SRM 1633c, the DE values with LiBO 2 are, on average, ~16 percent higher than those with Li 2 B 4 O 7 . Similarly, for Pb and Cd in BCR 176R, the DE values with LiBO 2 are ~20 percent higher than with Li 2 B 4 O 7 . These results suggest that LiBO 2 is a superior flux for rapid ash digestion.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti/Fe-Based Oxides

Elemental substitution is well-known to benefit hydrogen storage in the intermetallic compound TiFe; however, the impact of these substituents on the native and passivating surface oxide has not been well-established. Here, we perform density functional theory calculations on several characteristic oxides that are likely to form on exposed TiFe surfaces, specifically, TiO 2 , FeO, TiFeO 3 , and Ti 4 Fe 2 O. In TiO 2 and TiFeO 3 , additional acceptor species substituting for Ti can increase the solubility of protonic hydrogen (H i + ), likely enhancing hydrogen permeation of the oxide layer. In FeO, few dopants will act as acceptors, and hydrogen will incorporate as substitutional H O + , which is likely to be less mobile and will hinder hydrogen permeation. Finally, we find that Ti 4 Fe 2 O, which is thermodynamically metastable, may be stabilized by defects under O-poor conditions, although the presence of certain substitutional elements can destabilize it. In general, Mn, V, and Cr are among the best substituents for enhancing hydrogenation through the oxide layer. In conclusion, our results help to explain what features make additional elements particularly effective for enabling reversible hydrogen storage in TiFe, and they can guide further technological development of high-performing TiFe-based alloys for future energy applications.

organic↗
DOE OSTI2026

CMPO-Functionalized Silica Sorbents for pH-Tunable Separation and Enrichment of Rare-Earth Elements from Environmental Matrices

Rare-earth elements (REEs) are crucial in many applications, yet mutual separation is challenging due to their similar chemical behavior. Octylphenyl- N,N-diisobutyl carbamoyl methyl phosphine oxide (CMPO) is an organophosphorus ligand originally developed for extracting actinides and lanthanides from spent nuclear fuel. Here, we report a pH-tunable CMPOfunctionalized silica sorbent for selective REE separation from complex aqueous matrices. A CMPO-associated silica gel sorbent was synthesized and characterized by Brunauer−Emmett−Teller (BET) surface area, scanning electron microscopy, and X-ray photoelectron spectroscopy to confirm the surface functionalization and binding behavior. Sorbent performance was evaluated by using a synthetic 46- element solution and a real phosphate rock fertilizer leachate. Notably, REEs were successfully eluted with ultrapure water, demonstrating reversible desorption controlled by pH adjustment. Packed-bed column studies increased the REE mass fraction from 3.6% to 64% (20-fold enrichment), with up to 30-fold enrichment of neodymium. The adsorption process follows the Langmuir isotherm behavior and follows pseudo-second-order kinetics. The uptake capacity of 1 μmol of REEs per 4.2 μmol of CMPO supports the formation of a predominantly 4:1 ligand:rare earth element(III) pseudocomplex. These results demonstrate CMPO-functionalized silica as a selective, water-elutable, and low-chemical-input platform for sustainable REE recovery from environmental and industrial sources.

chelating ligands↗
DOE OSTI2025

Derivation and verification of the direct-sampling method for simulating Monte Carlo flight paths in tetrahedral meshes with linear finite-element cross sections

This paper provides a derivation of a direct-sampling approach for modeling continuously varying cross sections in tetrahedral-mesh-based Monte Carlo codes. Specifically, cross sections are spatially approximated using linear nodal finite elements. A linearization strategy is provided for non-linearly varying cross sections. The method is verified against seven analytical pure-absorber test problems. These test problems also highlight the benefit of using linear finite elements over element-wise-constant cross sections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Loading Capacity and Dilute Nitric Acid Rinse of Diglycolamide Resin for the Recovery of Transplutonium and Rare Earth Elements from Mark-18A Targets

N,N,N′,N′-tetraoctyldiglycolamide (TODGA) as a resin (“DGA resin”) produced by Eichrom Technologies will be used by Savannah River National Laboratory for the indiscriminate extraction of trivalent actinides and rare earth elements with the intent of recovering Cm and Am from dissolved irradiated 242 Pu Mark-18A targets in 7 to 9 M nitric acid. The extracted constituents will be recovered as an oxide by direct thermal decomposition of the loaded resin followed by calcination of the resultant residue. The characteristics of DGA resin with non-radiological feed simulant representative of the anticipated feed in the Mark-18A process, with Sm and Nd as surrogates for Cm and Am, respectively, including breakthrough point and saturation capacity were evaluated in this work. Additionally, this work examined the losses from the loaded resin by rinsing the resin bed with dilute acid to reduce the nitrate concentration in the resin bed prior to thermal decomposition operations to improve the safety posture of the process. A resin loading profile was developed, and the resin was determined to have a trivalent metal saturation capacity of 74 μmol/mL resin under the experimental conditions evaluated. Following a wash of the loaded resin bed with fresh 8 M HNO 3 , the trivalent metals retained was reduced to 68 μmol/mL resin, which represents the practical capacity of the resin for the Mark-18A process. Lighter lanthanides breakthrough the resin well before the saturation capacity is reached. Rinsing the saturated resin bed with 0.26 M HNO 3 was found to result in a rapid reduction in retention of rare earth elements by the resin. After 2.8 bed volumes of dilute acid rinse, the mean resin bed free acid concentration was reduced to 0.28 M and 3.1 bed volumes of dilute acid rinse resulted in a reduction of the cumulative rare earth element retention to 52 μmol/mL of resin.

Transplutonium separations↗
DOE OSTI2024

Toward the Discovery of New Elements: Production of Livermorium (𝑍 = 116) with 50 Ti

The 244 Pu ⁢(50 Ti ,𝑥⁢𝑛)⁢ 294−𝑥 Lv reaction was investigated at Lawrence Berkeley National Laboratory’s 88-Inch Cyclotron. The experiment was aimed at the production of a superheavy element with 𝑍 ≥114 by irradiating an actinide target with a beam heavier than 48 Ca. Produced Lv ions were separated from the unwanted beam and nuclear reaction products using the Berkeley Gas-filled Separator and implanted into a newly commissioned focal-plane detector system. Two decay chains were observed and assigned to the decay of 290 Lv . The production cross section was measured to be 𝜎 prod = 0.44($^{+0.58}_{−0.28}$) pb at a center-of-target center-of-mass energy of 220(3) MeV. Furthermore, this represents the first published measurement of the production of a superheavy element near the “island of stability,” with a beam of 50 Ti and is an essential precursor in the pursuit of searching for new elements beyond 𝑍 =118.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-performance finite elements with MFEM

The MFEM (Modular Finite Element Methods) library is a high-performance C++ library for finite element discretizations. MFEM supports numerous types of finite element methods and is the discretization engine powering many computational physics and engineering applications across a number of domains. Furthermore, this paper describes some of the recent research and development in MFEM, focusing on performance portability across leadership-class supercomputing facilities, including exascale supercomputers, as well as new capabilities and functionality, enabling a wider range of applications. Much of this work was undertaken as part of the Department of Energy’s Exascale Computing Project (ECP) in collaboration with the Center for Efficient Exascale Discretizations (CEED).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

How Inverter-Based Resources (IBRs) Affect Protection Relay Elements

This presentation starts with the details of IEEE 2800-2022 requirements of IBR for balanced and unbalanced faults. Then, it shows how to design a droop based GFM control to be IEEE 2800-2022 compliant. An performance evaluation is carried out to see if three OEM GFM inverters 2800-2022 compliant or not. And finally we show how IEEE 2800-2022 complaint and non-compliant GFM inverter will impact the transmission line protection elements, such as directional element and FID. Finally, recommendations are made if the GFM is not IEEE 2800-2022 compliant to disable the protection elements that rely on reliable and regulated negative sequence current.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

A Comprehensive Review on Finite Element Analysis of Laser Shock Peening

Laser shock peening (LSP) is a formidable cold working surface treatment that provides high-energy precision to enhance the mechanical properties of materials. This paper delves into the intricacies of the LSP process, offering insights into its methodology and the simulation thereof through the finite element method. This review critically examines various points, such as laser energy, overlapping of shots, effect of LSP on residual stress, effect of LSP on grain refinement, and algorithms for simulation extrapolated from finite element analyses conducted by researchers, shedding light on the nuanced considerations integral to this technique. As the significance of LSP continues to grow, the collective findings underscore its potential as a transformative technology for fortifying materials against mechanical stress and improving their overall performance and longevity. The discourse encapsulates the evolving landscape of the LSP, emphasizing the pivotal role played by finite element analysis in advancing our understanding and application of this innovative surface treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The CO2 mineralization potential of New Mexico basalts and associated critical element behavior and mobility.

This presentation reports on laboratory experiments assessing the carbon dioxide (CO₂) mineralization potential of New Mexico basalts, including trachybasalt and basalt lithologies. Using simulated groundwater and controlled conditions, the study evaluates the kinetics of CO₂ sequestration, mineral saturation indices, and secondary mineral formation. It also investigates the mobility of critical and trace elements such as Ni, Zn, Cu, and Li during basalt dissolution. Results indicate that New Mexico basalts can effectively sequester CO₂ through carbonate formation, with grain size and mineral composition influencing reaction rates and elemental behavior. These findings support the viability of geologic carbon storage in mafic volcanic terrains and inform strategies for critical element recovery.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design and Development of Novel Equiatomic Refractory Multi Principal elemental Alloys Based on MoNbTi System for Use in Irradiation Environments

Multi Principal Elemental Alloys (MPEA) have emerged as promising materials for next-generation nuclear reactors due to their exceptional irradiation resistance. Eight equiatomic MPEA based on the MoNbTi system, comprising of elements with low thermal neutron absorption cross-sections were explored using a combined approach employing empirical parameter estimations, and CALPHAD simulations by which the phases and elemental segregation observed in all the alloys in the as-cast state were predicted. Solution heat treatment at 1500°C transformed five alloys into single-phase matrix materials, enhancing homogeneity and reducing hardness. The densities of the alloys ranged between 6.47 to 7.68 g/cm3, hardness between 472 and 656 VHN, Young’s modulus between 142 GPa to 169 GPa, shear modulus between 54 GPa and 62 GPa, bulk modulus between 117 GPa to 194 GPa and Poisson’s ratio between 0.3 to 0.35. The in-situ high temperature Xray diffraction results, differential scanning calorimetry and dilatometry results up to 1000°C suggested the high temperature phase stability of the MPEA. Subsequent ageing heat treatment at 800 and 1000 oC for 96 hours revealed significant secondary phase precipitation in MoNbTiZr, MoNbTiZrV, and MoNbTiCrA. Oxidation studies at 800 oC for 24 hours in air revealed superior oxidation resistance and cubic rate law dependence in Cr containing MPEA especially in MoNbTiCrAl, while severe mass gain resulting in total disintegration and exfoliation in MoNbTiZr and MoNbTiZrV. This comprehensive study underscores the potential of novel MPEA as promising materials for advanced nuclear reactor applications, shedding light on their microstructural control, mechanical properties, thermal stability, and oxidation resistance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Mechanical Behavior of Neutron Irradiated Refractory Multi-Principal Element Alloys Processed via Spark Plasma Sintering

The search for advanced materials capable of withstanding the extreme conditions of Generation IV reactors is a critical area in materials science research. These reactors operate under severe environments, including high temperatures, corrosion, stress, and irradiation damage. Consequently, there is a need for innovative alloy systems to ensure the reliability and longevity of proposed Generation IV reactor components. Refractory multi-principal-element alloys (RMPEA) have emerged as a promising candidate due to their exceptional properties. These alloys, characterized by their composition of multiple principal elements in near-equiatomic ratios, exhibit superior resistance to irradiation damage, reduced void swelling, enhanced microstructural stability, and minimal irradiation-induced hardening. While initial studies on RMPEAs have shown promising results, most research has been limited to thin films, nanocrystalline microstructures, and ion irradiation, which do not accurately represent the behavior of bulk materials. To address this gap, our research focused on the neutron irradiation of bulk RMPEAs. We aim to conduct comprehensive post-irradiation examinations (PIE) of RMPEAs irradiated at the Advanced Test Reactor at Idaho National Laboratory. The RMPEAs were synthesized using spark plasma sintering (SPS) with mechanically alloyed metallurgical powder. The RMPEA specimens are a MoNbTi alloy system with additions of -Zr, and -ZrV. Furthermore, PIE consisted of mechanical testing and advanced materials characterization. The mechanical testing consisted of sub-sized tensile testing, micro- and nano- indentation. Microstructural characterization included scanning electron microscopy and transmission electron microscopy. Mechanical testing coupled with advanced microscopy techniques provides insight into phase morphology and its effects on the mechanical properties of the RMPEA specimens. The results indicate that both pristine and irradiated RMPEA specimens exhibited brittle behavior during tensile testing, which can be attributed to their heterogeneous microstructure. The SPS manufacturing process did not include any post treatment, which resulted in a heterogeneous microstructure. Energy-dispersive X-ray spectroscopy revealed the presence of intermetallic such as laves phases within the microstructure. Specifically, Ti-rich precipitates were observed in the MoNbTi specimen, while Mo-rich precipitates were found in the MoNbTiZrV specimen. Nano-hardness testing of pristine samples showed that the laves phases exhibited higher hardness values compared to the matrix phase, suggesting that precipitate hardening is likely the dominant hardening mechanism in these specimens. The results from this work will be used to build a finite element model to predict mechanical behavior of future MPEA compositions. Thus, enabling for a streamlined approach to developing novel MPEAs for the nuclear industry.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

TALSPEAK-based separation of the trivalent actinides from rare earth elements using LN resin

The separation of 241 Am, 244 Cm and 249 Cf from rare earth elements using LN resin and lactate buffer solutions with diethylenetriaminepentaacetic acid is described with numerous columns studies. The elutions are based on TALSPEAK liquid–liquid extraction chemistry, and provide high yield (> 90%), rapid, simple separations of the trivalent actinides from the lanthanides, which is often challenging due to similarities in chemical behavior among the trivalent f-block elements. Further, all three actinides can be separated from rare earth elements, including from massless fission product samples and samples with small amounts (~ 1–5 mg) of stable lanthanides. Separations with no detectable overlap between the actinide and lanthanide elutions is possible with massless samples, and in samples with mass high separation factors can be achieved (Am/Eu: 171; Am/La: 10 6 ).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Single particle trace element analysis of uranium oxide standards with laser-induced breakdown spectroscopy

Femtosecond Laser-Induced Breakdown Spectroscopy (LIBS) was used to analyze over 1000 individual particles of uranium oxide trace element standard CRM124. Intra-granular analysis showed elemental concentrations were consistent across different surface locations on each uranium grain. However, inter-granular comparison revealed large heterogeneity between different grains of the same sample. By comparing the distribution of elemental concentrations across the particle populations, we were able to correctly identify a manufacturing process involving wet chemistry, rather than a dry mixing of two powders to give an overall chemical average. In conclusion, this demonstrates the utility of LIBS as a large-scale single particle analysis tool for nuclear forensics.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Design, Processing, and Properties of WTaCrV-Hf Multi-principal Element Alloys

Refractory multi-principal element alloys are candidates for high-temperature structural components due, in part, to their high strength and high melting points. Single-phase materials are initially preferred for isotropic material properties as a function of time and temperature in service conditions. This work outlines a computational rank-ordering and experimental validation methodology for single-phase body-centered-cubic phase stability in WTaCrV-Hf alloys using order–disorder transition temperature. Eight compositions were fabricated by arc-melting and heat-treated at 1400 °C for 24 hrs. X-ray diffraction, energy-dispersive x-ray spectroscopy, and Vickers hardness testing showed alloys with order–disorder transition temperatures below 600 °C formed a single-phase body-centered-cubic structure during solidification and remained single-phase after heat-treatment. The sample possessing the lowest order–disorder transition temperature exhibited slip traces suggestive of room-temperature plastic deformation under Vickers indentation, with both heat-treated single-phase samples exhibiting hardnesses over 800 HV with little cracking compared to tungsten. These results establish order–disorder transition temperature as a viable predictive parameter for multi-principal element alloy phase stability. The methodology outlined in this work provides a framework for future design, fabrication, and characterization of high-temperature structural multi-principal element alloys.

CALPHAD↗
DOE OSTI2026

MoNbTi-based Refractory Multi-principal Element Alloy System: A Review of the Thermodynamic Phase Predictions, Formed Microstructures, and Mechanical Properties as a Function of the Fabrication Methods (AM versus SPS versus VAM)

Abstract Multi-principal element alloys, particularly of refractory compositions, are an increasingly popular candidate for extreme-environment applications, including for next-generation nuclear reactors and in other industries, such as biomedical and aerospace, due to their high strength. The ability to achieve solid-solution microstructures provides these alloys with improved mechanical properties; however, these microstructures are heavily composition- and processing-dependent. In this review, the multi-principal element alloy MoNbTi-based system (with Zr, V, and Cr additions) was selected to compare the effects of elemental composition and processing route on the resulting microstructures and mechanical properties. The review provides insight into identifying the optimal alloy composition and processing route for a balance of desired microstructure and mechanical properties.

Krogh, Kara↗
DOE OSTI2025

Design of novel refractory equiatomic multi-principal elemental alloys based on Mo-Nb-Ti system for Gen IV reactor applications

Excellent irradiation damage resistance demonstrated by multi-principal elemental alloys (MPEAs) has sparked significant interest among researchers, prompting exploration into their vast compositional space, to validate their suitability for nuclear applications. A combined approach of thermodynamic and empirical parameters calculations alongside CALPHAD (CALculation of PHAse Diagrams) for phase formation predictions enable high-throughput material selection for sophisticated applications like nuclear, overcoming laborious and time-consuming experiments. Key thermodynamic and empirical parameters for eight novel equiatomic MPEAs, based on seven low thermal neutron cross section refractory elements, for predicting phase formation were calculated, and equilibrium and non-equilibrium simulations in CALPHAD were employed to comprehensively model the systems. Pseudo binary phase diagram simulations showed that Zr, V or equiatomic CrV additions to the base MoNbTi alloy (MoNbTi-Zr, MoNbTi-V and MoNbTi-CrV alloys) favor the formation of isomorphous body-centered cubic (BCC) phase at high temperatures, while Cr, Al, equiatomic ZrV, or equiatomic CrAl additions (MoNbTi-Cr, MoNbTi-Al, MoNbTi-ZrV or MoNbTi-CrAl alloys) limit the solubility of them. Equilibrium CALPHAD simulations at 750 oC were consistent with XRD results on MoNbTi, MoNbTiZr and MoNbTiCr alloys, and partially for others. Notably, elemental segregation observed in the backscattered electron (BSE) scanning electron microscopy (SEM) images of the alloys was accurately simulated through non-equilibrium Scheil solidification calculations in CALPHAD, further verified by experiments. The precipitation of TiCr2 Laves phase in Cr containing MoNbTiCr and MoNbTiCrAl was accurately predicted while discrepancies were noted in MoNbTiCrV. The equilibrium simulations also provided insights into phase compositions at specific temperatures offering a pathway for tailoring the desired microstructure and properties of these systems. Empirical parameters calculations successfully predicted random solid solution in the base MoNbTi alloy, and with an exception in MoNbTiV and MoNbTiAl, predicted intermetallic precipitation in the rest, especially, Laves phase precipitation in Cr containing alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Potential for light-induced separation of critical rare-earth elements

Current methods for separations of critical rare earth elements (REEs) require multi-step, waste-generating procedures that lack the ability to selectively separate similarly sized ions, despite such an onerous process. REEs possess unique optoelectronic properties that are often exploited for photomagnetic or photoluminescent applications but could be harnessed to drive element selective separations. Here, recent work exploring photochemical reactions of REE complexes points to promise for investigating alternative separations using photoactive molecules and macromolecular frameworks, highlighting a possible pathway towards realizing practical REE separations to increase the sustainability and longevity of mining and recycling these elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗