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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations

Grain boundary diffusion and metal mobility in alloys control material performance in many applications and yet remain poorly understood at a mechanistic level. With advances in accessible time and length scales for computational molecular simulations, and recent force field developments, we now possess tools to help unravel those mechanisms. Using large-scale molecular dynamics simulations, here we examined vacancy-mediated diffusion processes in Ni-5Cr alloy with low and high-energy grain boundaries. We show that atomic diffusion inside the grain boundary plane is about four times higher than bulk diffusion, at any temperature, and exhibits a typical Arrhenius behavior with a very small energy barrier (0~.8 eV for Cr and 0.7 eV for Ni within 1300-1600 K). Additionally, the fastest diffusing species inverts; Cr diffusion was faster than Ni in the bulk but slower in the grain boundaries. This is attributed to the creation of high cohesive energy clusters of Cr at the grain boundary. Grain boundary migration was also observed to be temperature dependent and appears to be two times higher in the 5% Cr alloy than in pure Ni, highlighting the important role of the alloying element on grain boundary motion.

Simonnin, Pauline GN↗
DOE OSTI2026

Pressurized Gas-Driven Elemental Redistribution Enables Ultrastable PtNi Catalysts for Heavy-Duty Vehicles

Gas-driven element redistribution, characterized by the preferential enrichment of one element at the surface relative to the bulk, is frequently observed in multicomponent alloys. Using L1 0 -ordered PtNi as a model system, we reveal that gas pressure plays a critical role in governing adsorption-driven surface composition during annealing in reducing gases: low pressure favors Pt surface segregation, while high pressure facilitates Ni surface enrichment. In this study, we developed a high-pressure nitriding (HPN) strategy that modulates the surface structure and composition of PtNi catalysts. The resulting HPN-PtNi exhibits enhanced performance and durability in membrane electrode assemblies for heavy-duty fuel cell applications, maintaining a high current density of 1.19 A cm −2 at 0.7 V after 90,000 voltage cycles. Through a combination of experimental and theoretical analyses, we reveal that the HPN process forms additional stabilizing Ni−N bonds and induces elemental redistribution with Ni surface enrichment and a Ni-deficient Pt subsurface. These modifications alter the atomic coordination environment of the ordered PtNi phase. This work presents a generalizable strategy to design robust and high-performing Pt-based catalysts by controlling gas-pressure-driven elemental redistribution and dopant incorporation.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Utilizing machine learning to predict tensile ductility and yield strength of CoNiV-based multi-principal elements alloys

This study explores the use of machine learning (ML) as a computational tool to accelerate the design of multi-principal element alloys (MPEAs) with improved tensile elongation. An ML model was trained using available experimental data from the literature along with theoretically derived features to predict yield strength (YS) and ductility. A subset of ML-predicted compositions—CoNiVFe, CoNiVTi, CoNiVTiFe, and CoCrNiVTi—was synthesized and evaluated through tensile testing. The ML model underpredicted YS by approximately 20–30 % and overpredicted ductility by 60–70 % for Ti-containing alloys. Microstructural analysis revealed that Ti segregation at interdendritic regions contributed to early fracture, leading to discrepancies in ductility predictions. Ti segregation at these regions likely drives the increased YS due to segregation strengthening. In contrast, the CoNiVFe alloy showed good agreement with both experimental YS and elongation, with prediction errors of ∼10.2 % and ∼20.7 %, respectively. Microstructural characterization revealed minimal segregation in this alloy, suggesting that the ML model can reliably predict the properties of alloys with little to no segregation. These findings highlight the capability of ML in predicting YS with good accuracy but underscore its limitations in capturing defect-driven failure mechanisms such as segregation-induced embrittlement.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Imaging and Analysis of Insoluble Electrorefiner Material

Throughout pyroprocessing efforts at the Hot Fuel Examination Facility (HFEF), insoluble material has accumulated in the Electrorefiner (ER) vessel. The objective of this effort was to analyze the accumulated material to determine its origin. Material was removed from the ER salt bath and distilled to remove excess salt prior to performing analysis. Three samples were sent for chemical and isotopic analysis and underwent an ethyl acetate-bromine dissolution to segregate the oxide fraction from the metal fraction. Actinide concentrations were determined using a quadrupole–inductively coupled plasma–mass spectrometer (Q-ICP-MS). Three additional samples were sent for morphologic and elemental analysis by scanning electron microscopy (SEM) with Energy Dispersive X-ray (EDX) analysis at the Irradiated Materials Characterization Laboratory (IMCL). Analyses suggest that the material is primarily composed of UO2. with a small fraction of metal. This study draws no single conclusion as to the origin of the insoluble material in the ER. The particle sizes and morphologies observed in SEM micrographs indicate that the larger particles observed may be a result of introducing material to the ER that has not been completely reduced in Oxide Reduction (OR) operations, which precede electrorefining. Smaller particles may be due to reactions with oxygen and moisture present in HFEF. This research suggests that microscopic analysis of fuel particles before and after OR operations (including after distillation) as well as the uranium product collected on the cathode in the ER would increase understanding about particle morphology within the pyrochemical process.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Investigation of Nucleation and Growth at a Liquid–Liquid Interface by Solvent Exchange and Synchrotron Small-Angle X-Ray Scattering

Hybrid nanomaterials possess complex architectures that are driven by a self-assembly process between an inorganic element and an organic ligand. The properties of these materials can often be tuned by organic ligand variation, or by swapping the inorganic element. This enables the flexible fabrication of tailored hybrid materials with a rich variety of properties for technological applications. Liquid-liquid interfaces are useful for synthesizing these compounds as precursors can be segregated and allowed to interact only at the interface. Although procedurally straightforward, this is a complex reaction in an environment that is not easy to probe. Here, we explore the interfacial crystallization of mithrene, a supramolecular multi-quantum well. This material sandwiches a well-defined silver-chalcogenide layer between layers of organic ligands. Controlling mithrene crystal size and morphology to be useful for applications requires understanding details of its crystal growth, but the specific mechanism for this reaction remain only lightly investigated. We performed a study of mithrene crystallization at an oil-water interfaces to elucidate how the interfacial free energy affects nucleation and growth. We exchanged the oil solvent on the basis of solvent viscosity and surface tension, modifying the dynamic contact angle and interfacial free energy. We isolated and characterized the reaction byproducts via scanning electron microscopy (SEM). We also developed a high-throughput small angle X-ray scattering (SAXS) technique to measure crystallization at short reaction timescales (minutes). Our results showed that modifying interfacial surface energy affects both the reaction kinetics and product size homogeneity and yield. Our SAXS measurements reveal the onset of crystallinity after only 15 min. These results provide a template for exploring directed synthesis of complex materials via experimental methods.

Schriber, Elyse A.↗
DOE OSTI2023

Effect of Magnesium Dopant on the Grain Boundary Stability of Nanocrystalline Aluminum Powders during Cryomilling

In this investigation, pure aluminum (Al) powders were cryomilled with and without magnesium dopants to study (a) the effect of cryomilling time on the crystallite size and (b) the effect of magnesium dopant on Al to achieve grain boundary stability. The cryomilling process was carried out using liquid nitrogen for different durations. The characterization of the cryomilled powders was carried out using scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray diffraction (XRD) to understand the particle morphology, crystallite size, and elemental composition. The results demonstrated that the size of the crystallites in both Al and Mg-doped Al powders reduces as the cryomilling duration increases. The results also indicated that the preferential segregation of Mg dopant at the grain boundaries of Al provides stability to the cryomilled powders at elevated temperatures. This article discusses the mechanism for the changes in crystallite size and the effect of the Mg dopant on the grain boundary stability in Al powders.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Cloning the promoter for transforming growth factor-beta type III receptor. Basal and conditional expression in fetal rat osteoblasts

Transforming growth factor-beta binds to three high affinity cell surface molecules that directly or indirectly regulate its biological effects. The type III receptor (TRIII) is a proteoglycan that lacks significant intracellular signaling or enzymatic motifs but may facilitate transforming growth factor-beta binding to other receptors, stabilize multimeric receptor complexes, or segregate growth factor from activating receptors. Because various agents or events that regulate osteoblast function rapidly modulate TRIII expression, we cloned the 5' region of the rat TRIII gene to assess possible control elements. DNA fragments from this region directed high reporter gene expression in osteoblasts. Sequencing showed no consensus TATA or CCAAT boxes, whereas several nuclear factors binding sequences within the 3' region of the promoter co-mapped with multiple transcription initiation sites, DNase I footprints, gel mobility shift analysis, or loss of activity by deletion or mutation. An upstream enhancer was evident 5' proximal to nucleotide -979, and a silencer region occurred between nucleotides -2014 and -2194. Glucocorticoid sensitivity mapped between nucleotides -687 and -253, whereas bone morphogenetic protein 2 sensitivity co-mapped within the silencer region. Thus, the TRIII promoter contains cooperative basal elements and dispersed growth factor- and hormone-sensitive regulatory regions that can control TRIII expression by osteoblasts.

Non-NASA Center↗
NASA NTRS1992

AMP deaminase histochemical activity and immunofluorescent isozyme localization in rat skeletal muscle

The cellular distribution of AMP deaminase (AMPda) isozymes was documented for rat soleus and plantaris muscles, utilizing immunofluorescence microscopy and immunoprecipitation methods. AMPda is a ubiquitous enzyme existing as three distinct isozymes, A, B and C, which were initially purified from skeletal muscle, liver (and kidney), and heart, respectively. AMPda-A is primarily concentrated subsarcolemmally and intermyofibrillarly within muscle cells, while isozymes B and C are concentrated within non-myofiber elements of muscle tissue. AMPda-B is principally associated with connective tissues surrounding neural elements and the muscle spindle capsule, and AMPda-C is predominantly associated with circulatory elements, such as arterial and venous walls, capillary endothelium, and red blood cells. These specific localizations, combined with documented differences in kinetic properties, suggest multiple functional roles for the AMPda isozymes or temporal segregation of similar AMPda functions. Linkage of the AMPda substrate with adenosine production pathways at the AMP level and the localization of isozyme-C in vascular tissue suggest a regulatory role in the microcirculation.

Non-NASA Center↗
NASA NTRS1991

Vertical solidification of dendritic binary alloys

Three numerical techniques are employed to analyze the influence of thermosolutal convection on defect formation in directionally solidified (DS) alloys. The finite-element models are based on the Boussinesq approximation and include the plane-front model and two plane-front models incorporating special dendritic regions. In the second model the dendritic region has a time-independent volume fraction of liquid, and in the last model the dendritic region evolves as local conditions dictate. The finite-element models permit the description of nonlinear thermosolutal convection by treating the dendritic regions as porous media with variable porosities. The models are applied to lead-tin alloys including DS alloys, and severe segregation phenomena such as freckles and channels are found to develop in the DS alloys. The present calculations and the permeability functions selected are shown to predict behavior in the dendritic regions that qualitatively matches that observed experimentally.

Heinrich, J. C.↗
NASA NTRS1993

Was Martian mantle wet? A possible consequence of rapid core formation

Degassing of H2O in the planetary interior possibly plays an important role in the evolution of surface environment as well as geologic activity on the terrestrial planets. Mars may be such a planet that well preserves the materials and the geologic features directly related to early evolution of H2O. H2O content in the interior of proto-Mars during accretion and also core formation were investigated. Geodetic data shows that Mars has a dense core. The existence of iron-rich core on Mars may be also supported by the depletion of siderophile elements in SNC meteorites assuming that these samples came from Mars. Isotope systematics of these meteorites indicate that the core formation occurred very early, probably concurrently with Mars formation. Considering the kinetics of metal segregation from silicate, the melting of silicate is likely to precede the core formation. Once the core formation occurs, substantial amount of gravitational energy is released and thus the planetary interior is heated. This energy may be large enough to keep the silicate material in partially molten state along with the accretional heating. Under such circumstances, the silicate melt probably migrates to the surface. Early crustal formation, therefore, is also likely to be associated with the core formation.

Kuramoto, Kiyoshi↗
NASA NTRS1984

Analysis of inclined growth of silicon sheet

A general-purpose finite element program was developed for analysis of silicon sheet growth in inclined configurations. This program will be used to study parametric sensitivity of various growth geometries with respect to thermal control and growth rate, dopant segregation, thermal stress and interface morphology and instability.

Brown, R. A.↗
DOE OSTI2024

The first intron and promoter of Arabidopsis DIACYLGLYCEROL ACYLTRANSFERASE 1 exert synergistic effects on pollen and embryo lipid accumulation

Summary Accumulation of triacylglycerols (TAGs) is crucial during various stages of plant development. In Arabidopsis , two enzymes share overlapping functions to produce TAGs, namely acyl‐CoA:diacylglycerol acyltransferase 1 (DGAT1) and phospholipid:diacylglycerol acyltransferase 1 (PDAT1). Loss of function of both genes in a dgat1‐1/pdat1‐2 double mutant is gametophyte lethal. However, the key regulatory elements controlling tissue‐specific expression of either gene has not yet been identified. We transformed a dgat1‐1/dgat1‐1//PDAT1/pdat1‐2 parent with transgenic constructs containing the Arabidopsis DGAT1 promoter fused to the AtDGAT1 open reading frame either with or without the first intron. Triple homozygous plants were obtained, however, in the absence of the DGAT1 first intron anthers fail to fill with pollen, seed yield is c . 10% of wild‐type, seed oil content remains reduced (similar to dgat1‐1/dgat1‐1 ), and non‐Mendelian segregation of the PDAT1/pdat1‐2 locus occurs. Whereas plants expressing the AtDGAT1pro:AtDGAT1 transgene containing the first intron mostly recover phenotypes to wild‐type. This study establishes that a combination of the promoter and first intron of AtDGAT1 provides the proper context for temporal and tissue‐specific expression of AtDGAT1 in pollen. Furthermore, we discuss possible mechanisms of intron mediated regulation and how regulatory elements can be used as genetic tools to functionally replace TAG biosynthetic enzymes in Arabidopsis .

McGuire, Sean T.↗
DOE OSTI2021

Concentrating rare earth elements to phosphate in molten coal ash by a temperature gradient approach

Synthetic coal ash bearing 560 ppm europium oxide, blended with aluminum phosphate, was heat treated above its melting temperature and crystal evolutions with respect to europium concentration under controlled cooling were studied. The sample in a boat crucible was subjected to a temperature gradient of 100 °C across it to cause zone refining effects on crystallization behaviors in the melt (slag). Post analysis found six mineral phases formed from the melt while europium was only present in calcium phosphate, implying the majority of europium was segregated to the calcium phosphate. Europium concentrations in the calcium phosphate phase tended to be higher at zones with higher temperatures: as high as 7200 ppm, a 13-fold increase from the initial concentration.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2003

Investigating Morphological Stability of Faceted Interfaces with Axial Heat Processing (AHP) Technique

Successful processing of homogeneous semiconductor single crystals from their melts depends strongly on precise control of thermal and fluid flow conditions near the solid/liquid interface. In this project, we utilize a novel crystal growth technique called Axial Heat Processing (AHP) that uses a baffle, positioned inside the melt near the interface, to supply and/or conduct heat axially to the interface. The baffle, which may or may not have a heater encased in it, can promote more stable and planar growth as well as reduce buoyancy driven convection. The latter is because the baffle reduces the aspect ratio of the melt as it separates the melt into three sections, above the baffle, in the feed gap between the baffle and the crucible wall, and below the baffle between the baffle base and the interface. AHP also enables a close monitoring and/or control of thermal boundaries near the solid/liquid interface during crystal growth by means of thermocouples placed in the baffle. The interface is kept planar when a heating element in the baffle is used. However, a proper choice of melt height is necessary to keep the interface planar when using the baffle without a heater. This study addresses the influence of melt height and growth velocity on the segregation profile of AHP-grown Sb doped Ge single crystals.

Abbaschian, Reza↗
NASA NTRS1992

Terrestrial magma ocean and core segregation in the earth

According to the recent theories of formation of the earth, the outer layer of the proto-earth was molten and the terrestrial magma ocean was formed when its radius exceeded 3000 km. Core formation should have started in this magma ocean stage, since segregation of metallic iron occurs effectively by melting of the proto-earth. Therefore, interactions between magma, mantle minerals, and metallic iron in the magma ocean stage controlled the geochemistry of the mantle and core. We have studied the partitioning behaviors of elements into the silicate melt, high pressure minerals, and metallic iron under the deep upper mantle and lower mantle conditions. We employed the multi-anvil apparatus for preparing the equilibrating samples in the ranges from 16 to 27 GPa and 1700-2400 C. Both the electron probe microanalyzer (EPMA) and the Secondary Ion Mass spectrometer (SIMS) were used for analyzing the run products. We obtained the partition coefficients of various trace elements between majorite, Mg-perovskite, and liquid, and magnesiowustite, Mg-perovskite, and metallic iron. The examples of the partition coefficients of some key elements are summarized in figures, together with the previous data. We may be able to assess the origin of the mantle abundances of the elements such as transition metals by using the partitioning data obtained above. The mantle abundances of some transition metals expected by the core-mantle equilibrium under the lower mantle conditions cannot explain the observed abundance of some elements such as Mn and Ge in the mantle. Estimations of the densities of the ultrabasic magma Mg-perovskite at high pressure suggest existence of a density crossover in the deep lower mantle; flotation of Mg-perovskite occurs in the deep magma ocean under the lower mantle conditions. The observed depletion of some transition metals such as V, Cr, Mn, Fe, Co, and Ni in the mantle may be explained by the two stage process, the core-mantle equilibrium under the lower mantle conditions in the first stage, and subsequent downwards separation of the ultrabasic liquid (and magnesiowustite) and flotation of Mg-perovskite in the lower mantle.

Ohtani, Eiji↗
NASA NTRS2002

The IAB Iron-Meteorite Complex: A Group, Five Subgroups, Numerous Grouplets, Closely Related, Mainly Formed by Crystal Segregation in Rapidly Cooling Melts

We present new data or iron meteorites that are members of group IAB or are closely related to this large group, and we have also reevaluated some of our earlier data for these irons. In the past it was not possible to distinguish IAB and IIICD irons on the basis of their positions on element-Ni diagrams. We now find that plotting, the new and revised data yields six sets of compact fields on element-Au diagrams, each set corresponding to a compositional group. The largest set includes the majority (approximately equal to 70) of irons previously designated IA: We christened this set the IAB main group. The remaining five sets we designate subgroups within the IAB complex. Three of these subgroups have Au contents similar to the main group, and form parallel trends in most element-Ni diagrams. The groups originally designated IIIC and IIID are two of these subgroups: they are now well resolved from each other and from the main group. The other low-Au subgroup has Ni contents just above the main group. Two other IAB subgroups have appreciably higher Au contents than the main group and show weaker compositional links to it. We have named these five subgroups on the basis of their Au and Ni contents. The three subgroups having Au contents similar to the main group are the low-Au (L) subgroups the two others the high-Au (H) subgroups. The Ni contents are designated high (H), medium (M), or low (L). Thus the old group IIID is now the sLH subgroup. the old group IIIC is the sLM subgroup. In addition, eight irons assigned to two grouplets plot between sLL and sLM on most element-Au diagrams. A large number (27) of related irons plot outside these compact fields but nonetheless appear to be sufficiently related to also be included in the IAB complex.

Wasson, J. T.↗
DOE OSTI2020

Formation of multicomponent alloy particles in doped ceria under I 2+ ion irradiation and thermal annealing

Multicomponent alloys resembling the e-phase particles in nuclear fuel have the potential to immobilize 99 Tc in a stable waste form. Formation of such multicomponent alloys under extreme conditions is studied in a non-activated model system: CeO 2 doped with 2 wt% Mo, 1.5 wt% Ru, 0.75 wt% Pd, 0.5 wt% Re and 0.25 wt% Rh. The doped CeO 2 films were irradiated with I 2+ ions (610°C, 10 16 and 5×10 16 I 2+ /cm 2 ). For selected samples post-irradiation heat treatment was conducted (900°C, 1100°C). Analytical TEM revealed the formation of 5-20 nm precipitates containing Pd, Mo, and Re sometimes associated with cavities. Iodine was found to segregate to grain boundaries and cracks. After heat treatment at 1100°C, the CeO 2 matrix had recrystallized. Precipitates containing Pd, Mo, Re, and Ru were observed near the interface with the polycrystalline YSZ substrate. It follows that Pd is the most mobile element, followed by Mo and Re. Finally, while irradiation promotes precipitation, high-temperature effects are more significant.

36 MATERIALS SCIENCE↗