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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Atomic structures of interfacial solute gateways to θ' precipitates in Al-Cu alloys

Many materials employed in critical structural applications depend upon metastable strengthening precipitates that transform or dissolve at elevated temperatures. Herein, aberration-corrected scanning transmission electron microscopy and first-principles calculations are used to accurately determine the atomic structure of the highly mobile, semi-coherent precipitate interfaces that control this process in the classic θ' (Al 2 Cu) precipitate in the Al-Cu system. Semi-coherent {110} interfaces are found to be composed of an array of unexpected misfit dislocations that are arranged in two different structural units. Dislocations accommodate nearly all of the misfit between the Al matrix and strengthening phase. Cu is observed to segregate to the compressed edge of the dislocation cores at specific sites in this interface. First-principles calculations revealed the energetic landscape that facilitates these sites to become entry and exit gateways of Cu atoms in this semi-coherent interface. In conclusion, this investigation reveals critical features within semi-coherent interfaces that determine the thermal stability of precipitation-hardened alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of an interatomic potential for the Ta–Li system

A new interatomic potential for the Ta–Li system is introduced to facilitate the study of phase stability, mechanical properties and non-equilibrium dynamics after Li implantation in Ta. Here, this potential is based on a generalization of the embedded atom method (GEAM) and includes contributions from embedding energy, explicit two- and three-body interactions, and nonlocal many-body interaction terms. The parameters of the potential are optimized using energies and atomic forces for a wide range of configurations obtained from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, including elastic constants, equations of state, phonon dispersion curves, point defect properties, and melting temperatures for different compositions. Although our potential is trained on a small dataset, its accuracy is comparable to that of available machine learning potentials for Li and Ta. Our simulations show that at temperatures below 500 K, Li atoms in Ta–Li alloys form clusters separated by Ta-rich domains, and we find no evidence of ordered phase formation. For Li concentrations below a few percent, Li atoms preferentially segregate to surfaces and grain boundaries. However, in alloys containing more than ~10% Li, the accumulation of Li in symmetric-tilt grain boundaries can lead to one of the following effects: formation of amorphous-like regions, changes in grain boundary structural units, or lateral movement of the grain boundary.

GEAM potential↗
DOE OSTI2022

Application of the core shell model for strengthening polymer filament interfaces

While surface segregation has been intensively studied in thin films, relatively little has been investigated in filament geometries. In contrast to thin films, the filament surface forms a continuum, with interactions both at the free air and internal filament interface, which makes it difficult to achieve an equilibrium configuration. This asymmetry has become particularly apparent with the increasing use of additive manufacturing where entire structures are constructed via layered deposition of filamentous layers from a moving thermal nozzle. In addition, this process is highly non-equilibrated with poor thermal retention and is responsible for insufficient filament–filament interfacial fusion and internal pore formation along the printing direction. These features all contribute to poor mechanical and structural properties, which are exacerbated in semi-crystalline polymers, such as Polylactic Acid (PLA), where the melting point, T m , is much higher than the glass transition, T g . Even though system is liquid the molecules become ordered within the crystal structure and this ordering interferes with interdiffusion, which in turn prevents proper interfacial fusion. Capitalizing on the differential in surface tension, we show that addition of less than 1%, or trace amounts, of longer chain polymers, an oriented core shell structure, will be formed with a self-limiting thickness of three time the radius of gyration, R g , of the tracer chains. The lower T g of the tracers and their orientation makes them poised for interdiffusion when subsequent layers are deposited producing structures with significant improvement of the mechanical properties and internal structural integrity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Heavy ion irradiation response of an additively manufactured 316LN stainless steel

Additive manufacturing has become an appealing technique to fabricate three-dimensional metallic materials and components for nuclear reactors. However, response of additively manufactured alloys to high-dose heavy ion irradiations at elevated temperatures is still not well understood. Here, an additively manufactured 316LN austenitic stainless steel with high-density solidification cells was irradiated using 3.5 MeV Fe ion to a peak dose of 220 dpa at 450 °C. Microscopy studies show a lower Frank loop density and smaller size in the additively manufactured sample compared with its cold worked counterpart, and the cellular structures may largely suppress the formation of perfect loops and dislocation networks and reduce the magnitude of solute segregations comparing with high angle grain boundaries. In conclusion, the present work advances the understanding on the high-temperature irradiation response of additively manufactured steels for nuclear reactor applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

In-situ microstructural observation of Ti-Cu alloys for semi-solid processing

The semi-solid processing of metallic alloys strongly depends on the microstructural features exhibited by the raw material. Consequently, many characterization techniques have been used to elucidate semi-solid microstructures. In the present work, high-temperature laser-scanning confocal microscopy (HT-LSCM) was used to characterize Ti-Cu alloys intended for thixoforming. During the reheating stage, this in-situ technique enabled us to observe the Ti-β grains formed through the reverse eutectoid transformation. Furthermore, the results showed that thermomechanical treatment was primarily responsible for breaking up the dendritic microstructure. The liquid formation and peritectic temperature were easily determined via the HT-LSCM investigation. Prior to the reverse peritectic reaction, which corresponds to the onset of equilibrium melting, we obtained experimental evidence of the melting of non-equilibrium phases that originated via segregation during solidification. Finally, it was possible to qualitatively study the coarsening mechanisms that occurred in the semi-solid state. Irrespective of the alloy composition (liquid fraction), both Ostwald ripening and coalescence occurred during the isothermal heat treatments. Based on the obtained results, HT-LCSM can be considered a valuable technique for the characterization of thixotropic alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of gamma radiation on the photocatalytic properties of Cu doped titania nanoparticles

Highlights: • Defective Cu doped TiO{sub 2} powders were prepared by sol-gel route and gamma treatment. • Nanoscale analysis show evidence of internal doping by Cu{sup 2+} in the TiO{sub 2} sublattice. • Catalyst surfaces defect sites improve significantly the photocatalytic efficiency. • (Cu{sup 2+}, V{sub O}{sup -}) cooperative effects promote the photoelectrochemical properties of TiO{sub 2}. - Abstract: The aim of this paper is to study the effect of gamma-rays on structural, physicochemical, optical and photocatalytic performance of TiO{sub 2} nanoparticles doped with different concentrations of copper ranging from 0 to 6 at.%. The powders have been prepared by sol-gel technique and annealed at 400 °C. They were irradiated by gamma-rays with doses varying from 14 to 60 KGy. These investigations confirm the formation of anatase TiO{sub 2} nanoparticles and Cu{sup 2+} ion substitution for Ti{sup 4+} sites within the TiO{sub 2} structure. This study also shows that, once the TiO{sub 2} structure is saturated with copper, a metallic copper segregation is formed at the crystallite surfaces. After gamma irradiation, samples present a crystalline core and a disordered shell structure as a result of the formation of oxygen vacancies. Such oxygen vacancies at the TiO{sub 2} nanocrystal surface lead to a remarkable enhancement of the photocatalytic activity of Cu-doped TiO{sub 2} catalysts.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Radiation response of a Fe–20Cr–25Ni austenitic stainless steel under Fe 2+ irradiation at 500 °C

The radiation response of a Fe–20Cr–25Ni austenitic stainless steel under self-ion irradiation at 500 °C was systematically investigated. The steel was irradiated at 500 °C by 3.5 MeV Fe 2+ ions to 10, 50, and 150 peak dpa, respectively. In the 200–400 nm depth region, radiation-induced Frank loops were relatively stable in both size and number density from 10 to 150 peak dpa. Anisotropic distribution of Frank loops was observed in the 50 and 150 peak dpa specimens, possibly due to interaction of Frank loops and network dislocations with preferred orientations. Coarse voids were found only in the 50 and 150 peak dpa specimens in depths less than 750 nm, suggesting that injected interstitials at deeper regions suppressed the void nucleation. The peak swelling was very low (~0.4%) for both 50 and 150 peak dpa irradiation. Radiation also led to the formation of intragranular plate-like Cr-rich carbides. Radiation-induced segregation of Ni and Si was found at various sinks: dislocation loops, void surfaces, and carbide-matrix interfaces. Finally, irradiation hardening was measured by nanoindentation and the results are consistent with microstructure-based calculations using the dispersed barrier hardening model. The major contributor to irradiation hardening changed from Frank loops at the lowest dose to network dislocations at the highest dose.

dislocation loops↗
DOE OSTI2022

Strengthening of nanocrystalline Al using grain boundary solute additions: Effects of thermal annealing and ion irradiation

Strengthening of nanocrystalline Al by grain boundary solute additions was investigated for a series of dilute aluminum alloys, Al-Sc, Al-Sb, Al-Cr, and Al-W with grain sizes in the range of 50–200 nm. Thermal annealing of the alloys at low temperatures led to alloy softening, but with negligible change in the grain size. The re- duction in strength can be attributed to the loss of solute in the grain boundaries arising from grain boundary diffusion and precipitation. Annealing at higher temperatures led to grain growth, but with little additional loss of strength, a result of precipitation hardening. The Al-Sc and Al-Sb alloys were additionally subjected to ion irradiation at various temperatures. Furthermore, these studies revealed that annealed samples regained their hardness due to solute redistribution by ion beam mixing. Alloy strength was independent of grain size between 50 and 150 nms. Irradiation-induced segregation of Sb to grain boundaries in Al-Sb further enhanced strengthening.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Photoinduced iodide repulsion and halides-demixing in layered perovskites

Mixing halides in metal halide perovskites (MHPs) is an effective approach for adjusting the MHPs bandgap for applications in tandem solar cells. However, mixed-halide (MH-) MHPs undergo light-induced phase segregation (LIPS) under continuous illumination. Therefore, understanding the mechanism of LIPS is necessary for developing stable MH-MHPs. Here, we investigated LIPS in layered (L) MHPs and discovered a critical role of spacer cations in LIPS. Through probing chemical changes of LIPS, we unveil light-induced iodide repulsion and the formation of Br-rich-phase in illuminated regions during LIPS. This discovery also gives insight into the LIPS process in three-dimensional (3D) MHPs. By further investigating LIPS in 3D MHPs, we reveal that LIPS induces not only the formation of Br-rich and I-rich domains but also an overall change of halide distribution along the film thickness direction. Furthermore, LIPS is more significant in bulk due to a larger population of photogenerated charge carriers. Overall, this study reveals the chemical mechanism of LIPS in MHPs and its potential effect on device performance, offering insight into understanding the LIPS mechanism and improving the stability of MHPs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A comparative characterization of defect structure in NiCo and NiFe equimolar solid solution alloys under in situ electron irradiation

Dislocation loops in NiCo and NiFe, both being single-phase, equimolar solid solution alloys, are generated by in situ high-voltage electron irradiation and characterized inside a transmission electron microscope. In addition to the different defect growth rates, the two alloys present dislocation loops with distinct shape evolution and element segregation, which reflect the element-sensitive, intrinsic properties (e.g., defect energetics, lattice distortion, and local ordering) of the alloys. These results provide evidence that the structure and dynamics of radiation-induced defects in concentrated alloys depend on not only the number but also the species of alloying elements.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vacancy surface migration mechanisms in dilute nickel-chromium alloys

We investigate the unitary mechanisms related to the surface migration of vacancies in dilute Ni-Cr alloys via first-principle calculations. We survey a complete set of surface and sub-surface migration paths for vacancies near the (100) free surface and calculate the corresponding migration barriers. Our results show that a vacancy migrating towards the free surface will face lower energy barriers to migrate via atomic exchange with a neighboring Cr atom rather than with a Ni atom. Once a vacancy reaches the free surface, it will be trapped there. Our results also reveal that, when a Cr atom sits in the atomic plane just below the free surface, any in-plane vacancy hopping jump that would result in the vacancy sitting on top a subsurface Cr atom is energetically unfavorable. Taken together, these fundamental unitary surface migration mechanisms offer insights into the complex interactions between surface segregation and vacancy migration phenomena in Ni-Cr-based alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Origin of strain softening in a nanograined Al alloy

Here, one-step and multi-step nanoindentation experiments were conducted to investigate the mechanical response of an Al-Mg-Li alloy. Opposite to the strain hardening effect observed in the coarse-grained (CG) alloy, the nanograined (NG) alloy exhibits strain softening. Compared with multi-step nanoindentation experiments, the ultralow dislocation density and the grain boundary (GB) segregation promote a higher stress level during one-step nanoindentation experiments. Residual perfect dislocations induced by a previous loading and unloading during multi-step nanoindentation experiments lower the stress required for further plastic deformation. In addition, the storage of partial dislocations also serves to render plastic flow to commence at lower stresses. This work provides new insights for the fabrication and property optimization of NG alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Oxidation Studies of High-Entropy Alloy Nanoparticles

Although high-entropy alloys (HEAs) have shown tremendous potential for elevated temperature, anticorrosion, and catalysis applications, little is known on how HEA materials behave under complex service environments. Herein, we studied the high-temperature oxidation behavior of Fe 0.28 Co 0.21 Ni 0.20 Cu 0.08 Pt 0.23 HEA nanoparticles (NPs) in an atmospheric pressure dry air environment by in situ gas-cell transmission electron microscopy. It is found that the oxidation of HEA NPs is governed by Kirkendall effects with logarithmic oxidation rates rather than parabolic as predicted by Wagner's theory. Further, the HEA NPs are found to oxidize at a significantly slower rate compared to monometallic NPs. The outward diffusion of transition metals and formation of disordered oxide layer are observed in real time and confirmed through analytical energy dispersive spectroscopy, and electron energy loss spectroscopy characterizations. Localized ordered lattices are identified in the oxide, suggesting the formation of Fe 2 O 3 , CoO, NiO, and CuO crystallites in an overall disordered matrix. Hybrid Monte Carlo and molecular dynamics simulations based on first-principles energies and forces support these findings and show that the oxidation drives surface segregation of Fe, Co, Ni, and Cu, while Pt stays in the core region. The present work offers key insights into how HEA NPs behave under high-temperature oxidizing environment and sheds light on future design of highly stable alloys under complex service conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nano-Plasticity of an Electrified Ionic Liquid/Electrode Interface: Uncovering Hard–Soft Structuring via Controlled Metal Fill Factor

Here, ionic liquids (ILs) nanostructuring at electrified interfaces is of both fundamental and practical interest as these materials are increasingly gaining prominence in energy storage and conversion processes. However, much remains unresolved about IL potential-controlled (re)organization under highly polarized interfaces, mostly due to the difficulty of selectively probing both the distal and proximal surface layers of adsorbed ions. In this work, the structural dynamics of the innermost layer (<10 nm from the surface) were independently interrogated from that of the ionic layers in the sub-surface region (>100 nm from the surface), using an infrared (IR) spectroscopy approach. By tuning the metal fill factor of gold films deposited on conductive metal oxide-modified IR internal reflection elements, the charge-driven (re)structuring of the inner and distal layers of 1-butyl-1-methylpyrrolidinium trifluoromethanesulfonate is unveiled. Within a relatively wide potential region (~±1 V) bounding the potential of zero charges, the ionic liquid is shown to undergo a reversible (i.e., soft) reorganization whereby the innermost layer of anions (cations) is exchanged by a layer of cations (anions). Kinetically unhindered changes in the number density of constituent cations and anions largely follow electrostatic expectations in the subsurface region, whereas the innermost layer exhibits a pronounced hysteresis and very slow relaxation. Under larger negative potential bias, IL restructuring is characterized by a highly irreversible (i.e., hard) and intense interfacial densification of the BMPy + cations, consistent with the formation of nanoscale segregated liquids. The outcomes of this work reveal a plastic IL nanostructuring under a strong electric field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Origins of Photoluminescence Instabilities at Halide Perovskite/Organic Hole Transport Layer Interfaces

Metal halide perovskites are promising for optoelectronic device applications; however, their poor stability under solar illumination remains a primary concern. While the intrinsic photostability of isolated neat perovskite samples has been widely discussed, it is important to explore how charge transport layers—employed in most devices—impact photostability. Here, in this paper, we study the effect of organic hole transport layers (HTLs) on light-induced halide segregation and photoluminescence (PL) quenching at perovskite/organic HTL interfaces. By employing a series of organic HTLs, we demonstrate that the HTL’s highest occupied molecular orbital energy dictates behavior; furthermore, we reveal the key role of halogen loss from the perovskite and subsequent permeation into organic HTLs, where it acts as a PL quencher at the interface and introduces additional mass transport pathways to facilitate halide phase separation. In doing so, we both reveal the microscopic mechanism of non-radiative recombination at perovskite/organic HTL interfaces and detail the chemical rationale for closely matching the perovskite/organic HTL energetics to maximize solar cell efficiency and stability.

14 SOLAR ENERGY↗
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 OSTI2018

Stabilizing nanoprecipitates in Al-Cu alloys for creep resistance at 300°C

Commercial precipitation-hardened Al-Cu alloys are normally used at temperatures below its ageing temperature of ~225°C, to avoid thermally induced precipitate coarsening and resultant softening. Making such popular Al alloys creep resistant at or above 300°C is thus challenging. Here we present a modified precipitation protocol, exploiting Sc-microalloying and a carefully designed three-step heat treatment to enhance Sc segregation at the matrix/θ'-Al 2 Cu precipitate interfaces. The stabilized nanoprecipitates enable an order-of-magnitude reduction in creep rate at 300°C, demonstrating the room for microstructure improvement and the potential for property elevation in traditional engineering alloys through innovative processing coupled with synergetic alloying elements.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Genomics and Development of Lentinus tigrinus : A White-Rot Wood-Decaying Mushroom with Dimorphic Fruiting Bodies

Lentinus tigrinus is a species of wood-decaying fungi (Polyporales) that has an agaricoid form (a gilled mushroom) and a secotioid form (puffball-like, with enclosed spore-bearing structures). Previous studies suggested that the secotioid form is conferred by a recessive allele of a single locus. We sequenced the genomes of one agaricoid (Aga) strain and one secotioid (Sec) strain (39.53-39.88 Mb, with 15,581-15,380 genes, respectively). We mated the Sec and Aga monokaryons, genotyped the progeny, and performed bulked segregant analysis (BSA). We also fruited three Sec/Sec and three Aga/Aga dikaryons, and sampled transcriptomes at four developmental stages. Using BSA, we identified 105 top candidate genes with nonsynonymous SNPs that cosegregate with fruiting body phenotype. Transcriptome analyses of Sec/Sec versus Aga/Aga dikaryons identified 907 differentially expressed genes (DEGs) along four developmental stages. On the basis of BSA and DEGs, the top 25 candidate genes related to fruiting body development span 1.5 Mb (4% of the genome), possibly on a single chromosome, although the precise locus that controls the secotioid phenotype is unresolved. The top candidates include genes encoding a cytochrome P450 and an ATP-dependent RNA helicase, which may play a role in development, based on studies in other fungi.

59 BASIC BIOLOGICAL SCIENCES↗