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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Clathrate XI K 58 Zn 122 Sb 207 : A New Branch on the Clathrate Family Tree

Abstract The compositional screening of K‐Zn‐Sb ternary system aided by machine learning, rapid exploratory synthesis using KH salt‐like precursor and in situ powder X‐ray diffraction yielded a novel clathrate type XI K 58 Zn 122 Sb 207 . This clathrate consists of a 3D Zn‐Sb framework hosting K + ions inside polyhedral cages, some of which are reminiscent of known clathrate types while others are unique to this structure type. The complex non‐centrosymmetric structure in the tetragonal space group was solved by means of single crystal X‐ray diffraction as a 6‐component twin due to pseudocubic symmetry and further confirmed by high‐resolution synchrotron powder X‐ray diffraction and state‐of‐the‐art scanning transmission electron microscopy. The electron‐precise composition of this clathrate yields narrow‐gap p ‐type semiconductor with extraordinarily low thermal conductivity due to displacement or “rattling” of K cations inside oversized cages and as well as to twinning, stacking faults and antiphase boundary defects.

Cox, Tori↗
DOE OSTI2024

A Versatile Approach to Stabilize Liquid–Liquid Interfaces using Surfactant Self-Assembly

Stabilizing liquid–liquid interfaces, whether between miscible or immiscible liquids, is crucial for a wide range of applications, including energy storage, microreactors, and biomimetic structures. Here, in this study, a versatile approach for stabilizing the water-oil interface is presented using the morphological transitions that occur during the self-assembly of anionic, cationic, and nonionic surfactants mixed with fatty acid oils. The morphological transitions underlying this approach are characterized and extensively studied through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. Dissipative particle dynamics (DPD) as a simulation tool is adopted to investigate these morphological transitions both in the equilibrium ternary system as well as in the dynamic condition of the water-oil interface. Such a versatile strategy holds promise for enhancing applications such as liquid-in-liquid 3D printing. Moreover, it has the potential to revolutionize a wide range of fields where stabilizing liquid–liquid interfaces not only offers unprecedented opportunities for fine-tuning nanostructural morphologies but also imparts interesting practical features to the resulting liquid shapes. These features include perfusion capabilities, self-healing, and porosity, which could have significant implications for various industries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Improved catalytic activity of Mo x Ni y Al z thin films as electrocatalyst for hydrogen evolution reaction in alkaline media

In this work, we report activities of Mo x Ni y X z (where X is Al, Co, Cr, Cu, Fe, W)-based electrocatalysts for hydrogen evolution reaction (HER) in a 1 M NaOH solution. Mo x Ni y X z thin film electrocatslysts were prepared by magentron sputtering at 25°C and 800°C and characterized by scanning electron microscopy (SEM) with energy dispersive X-ray (EDX) analyzer and X-ray diffraction (XRD) analysis. Here, the catalytic activity of electrocatalyst was studied by cyclic voltammetry and electrochemical impedance spectroscopy. The electrocatalyst based on Mo 80 Ni 5 Al 15 (800°C) shows the best value of the overpotential (-181 mV) for HER from all tested ternary systems. XRD analysis indicates that HER activity only Mo 80 Ni 5 Al 15 thin films prepared at 800°C contained fcc phase. Other less active composition contained only bcc phase. The results obtained from impedance spectroscopy are consistent with the results from cyclic voltammetry. The stability of the prepared catalyst was studied by chronoamperometric analysis. The results from chronoamperometry show that HER activity of Mo 80 Ni 5 Al 15 prepared at 800°C, after very slight initial activity decrease, stays constant, while activity of Ni catalyst decreased almost twice in measured time window. Since Ni is commonly used industrial catalyst, Mo 80 Ni 5 Al 15 based alloy could be more attractive catalyst material for alkaline electrolyzers.

08 HYDROGEN↗
DOE OSTI2023

Hard and semi-hard Fe-based magnetic materials

Iron (Fe) is the most important ferromagnetic element, not only for its high magnetic moment and high Curie temperature but for its abundance as well. Fe-based magnetic materials are therefore widely applied in technologies and industries, with most of the applications for soft magnetic materials, because of the low magnetocrystalline anisotropy (MCA) of Fe. However, it is possible to realize magnetic hardening in Fe-based materials as we have learned from the early carbon steel permanent magnets although their coercivity was modest. Recent efforts to search for rare-earth-free hard magnetic materials have shown more promising evidences for achieving high MCA in Fe-based materials. In this paper, we review the history and the recent developments of Fe-based hard and semi-hard magnetic materials with a focus on mechanisms of high MCA in Fe-based phases and the related crystal and electronic structures. Here, we have tabulated and discussed the structures and the magnetic properties of the Fe-based binary or ternary systems containing p-block and d-block elements, with many of them showing considerable MCA. Furthermore, it is important to know and to understand that the MCA in Fe-based magnetic materials can be tailored/enhanced through chemical and/or structural modifications that will lead to “artificially engineered” hard and semi-hard magnetic materials for advanced permanent magnets in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Corrosion behavior of a series of combinatorial physical vapor deposition coatings on SiC in a simulated boiling water reactor environment

Here, the simulated boiling water condition corrosion properties of multilayer and combinatorial physical vapor deposition metal coatings (Zr, Cr, and/or Ti) deposited on a SiC f -SiC composite were investigated. Various compositions within the ternary system were corroded to the most suitable composition preventing underlying SiC f -SiC from further attack. Mass measurements and visual observations were conducted to identify which coatings formed protective oxides and which coatings spalled. Transmission electron microscopy was conducted to observe the microstructure of the physical vapor deposition metal layer before and after corrosion as well as identify the oxide which were forming.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Coprecipitation of Fe/Cr Hydroxides with Organics: Roles of Organic Properties in Composition and Stability of the Coprecipitates

Iron hydroxides are important scavengers for dissolved chromium (Cr) via coprecipitation processes; however, the influences of organic matter (OM) on Cr sequestration in Fe/ Cr-OM ternary systems and the stability of the coprecipitates are not well understood. Here, Fe/Cr-OM coprecipitation was conducted at pH 3, and Cr hydroxide was undersaturated. Acetic acid (HAc), poly(acrylic acid) (PAA), and Suwannee River natural organic matter (SRNOM) were selected as model OMs, which showed different complexation capabilities with Fe/Cr ions and Fe/Cr hydroxide particles. HAc had no significant effect on the coprecipitation, as the monodentate carboxyl ligand in HAc did not favor complexation with dissolved Fe/Cr ions or Fe/Cr hydroxide nanoparticles. Contrarily, PAA and SRNOM with polydentate carboxyl ligand had strong complexation with Fe/Cr ions and Fe/Cr hydroxide nanoparticles, leading to significant amounts of PAA/SRNOM sequestered in the coprecipitates, which caused the structural disorder and fast aggregation of the coprecipitates. In comparison with that of PAA, preferential complexation of Cr ions with SRNOM resulted in higher Cr/Fe ratios in the coprecipitates. This study advances the fundamental understanding of Fe/Cr-OM coprecipitation and mechanisms controlling the composition and stability of the coprecipitates, which is essential for successful Cr remediation and removal in both natural and engineered settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Crystal and Magnetic Structures of the Ternary Ho 2 Ni 0.8 Si 1.2 and Ho 2 Ni 0.8 Ge 1.2 Compounds: An Example of Intermetallics Crystallizing with the Zr 2 Ni 1–x P Prototype

We report two new rare-earth (R) ternary intermetallic compounds—Ho 2 Ni 0.8 T 1.2 with T = Si and Ge—that correspond to the R 5 Ni 2 T 3 phase earlier reported to form in Dy–Ni–T and Ho–Ni–T ternary systems. The compounds crystallize in a filled version of the orthorhombic Zr 2 Ni 1–x P-type structure with x = 0.52; their stoichiometry, determined from both single-crystal and powder X-ray diffraction data, is centered on Ho 2 Ni 0.8 T 1.2 with a narrow solid solubility range for the silicide, while the germanide appears to be a line phase. In addition to R = Dy and Ho, R 2 Ni 0.8 T 1.2 compounds also form for R = Y and Tb, representing the first examples of rare-earth-based compounds adopting the Zr 2 Ni 1–x P structural prototype. Bulk magnetization data reveal the main transitions of the ferrimagnetic or ferromagnetic type at TC = 38 K for Ho 2 Ni 0.8 Si 1.2 and TC = 37 K for Ho 2 Ni 0.8 Ge 1.2 , which are followed by subsequent magnetic reordering at lower temperatures. Neutron diffraction shows complex magnetic structures below T C with both ferromagnetic and antiferromagnetic components and magnetic propagation vector κ 1 = [0, 0, 0]. Below T N ≅ 24 K (22 K) for the silicide (germanide), an additional antiferromagnetic coupling following an incommensurate magnetic propagation vector κ 2 = [κ x , 0, 0] appears to coexist with the first magnetic structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

From Three-Dimensional Clathrates to Two-Dimensional Zintl Phases AMSb 2 (A = Rb, Cs; M = Ga, In) Composed of Pentagonal M–Sb Rings

Three new antimonide Zintl phases, RbGaSb 2 , CsGaSb 2 , and CsInSb 2 , were discovered during exploration of corresponding A–M–Sb (A = Rb, Cs; M = Ga, In) ternary systems while searching for new clathrates. The AGaSb 2 phases crystallize in the tetragonal space group P4 2 /nmc (No. 137) in the LiBS 2 structure type, while CsInSb 2 crystallizes in lower symmetry in the orthorhombic space group Cmce (No. 64) in the KGaSb 2 structure type with additional disorder of one of the Cs sites. The crystal structures of all three reported AMSb 2 compounds are composed of two-dimensional [MSb 2 ] – tetrahedral layers separated by Rb + or Cs + cations. [MSb 2 ] – layers are built from fused M–Sb pentagons and hexagons, which are also the main structural units for A 8 M 27 Sb 19 clathrate cages. The semiconductor nature of AMSb 2 was suggested by band structure calculations and confirmed by transport property characterization. CsGaSb 2 is a rare example of an n-type pnictide Zintl phase. Finally, all reported compounds exhibit low thermal conductivity typical for complex antimonides of heavy elements.

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

Self-Assembly of Partially Charged Diblock Copolymer-Homopolymer Ternary Blends

Ternary blends comprising of a diblock copolymer and the corresponding homopolymers provide ready access to a variety of morphologies, but the impact of charge on their phase behavior has not been studied extensively. Here, three partially charged ternary blends consisting of symmetric poly[(oligo(ethylene glycol) methyl ether methacrylate-co-oligo(ethylene glycol) propyl sodium sulfonate methacrylate)] (POEGMA#), polystyrene (PS), and POEGMA#-PS with different charge fractions were prepared, where # denotes the mole fraction of charged monomers in the POEGMA chain. Here, the phase behavior was systematically studied using small-angle X-ray scattering (SAXS), and isothermal phase diagrams at 120 °C were constructed. The resulting isothermal planes contain a wide lamellar (LAM) phase window with a slight deviation from symmetry for ion-containing ternary blends, due to the homopolymer size difference. Given the absence of any significant change in the phase diagrams as the charge fraction increases, the role of charge is primarily to increase the segregation strength in the ternary system, as in the case of partially charged diblock polymers. In addition, examination of the increase in domain size along the volumetrically symmetric isopleth reveals a “dry-brush” like swelling behavior of homopolymers in all three blends, presumably due to the space-filling nature of the oligomeric ethylene glycol side chains on POEGMA.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Thermophysical Properties of NaCl–UCl 3 –PuCl 3 Molten Salts: A Combined Computational and Experimental Study

Actinide-bearing molten salts for use as fuels are an essential part of next generation molten salt reactors. Yet, numerous multicomponent salt mixtures are underdeveloped or have not been investigated. Here, this study, based on a combination of experimental and modeling techniques, is dedicated to determining and understanding a variety of properties of the ternary system of NaCl–UCl 3 –PuCl 3 , which represents a scenario for burnup of NaCl–UCl 3 fuel, at two compositions (∼10 and 5 mol % PuCl 3 in eutectic NaCl–UCl 3 pseudobinary) and a range of temperatures. Evaluation of the heat flow and mass loss data showed the 0.61NaCl–0.30UCl 3 –0.09PuCl 3 salt had a melting temperature of 551 ± 5 °C. Two additional thermal effects were observed occurring at approximately 410 and 494 °C. The transition occurring at 410 °C may be due to the presence of oxide in the salt. Extrapolation of thermodynamic data indicates the transition occurring at 494 °C is due to the formation of a liquid phase. Experimental testing determined the density of this system is a linear function of temperature and can be represented by the equation ρ = 4.014–0.0010T(°C), R 2 = 0.992. Additionally, by using atomistic modeling, we found that increasing the PuCl 3 content from 5 to 10 mol % led to the formation of larger Pu 3+ clusters and slower transport of ions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

3D Morphology of Bimodal Porous Copper with Nano-Sized and Micron-Sized Pores to Enhance Transport Properties for Functional Applications

Multiscale porous metals with multiscale porosity from nanometer to micrometer have a high specific surface area and high effective diffusivity for ion transport, thereby enhancing functionalities and extending the applications of porous metals. Herein, the Cu–Fe–Al ternary system was selected as the precursor alloy to construct multiscale, bimodal porous copper by the chemical dealloying method. The effect of the phase composition and initial microstructure of precursor alloys (Al x Fe 75– x Cu 25 , x = 10–60) on the three-dimensional (3D) morphology of multiscale porous metals was systematically investigated, with a goal to precisely control the multiscale porous structure. The four crystal structure phases (body-centered cubic (BCC), face-centered cubic (FCC), CsCl type (B2), and monoclinic) in precursor alloys were analyzed by synchrotron X-ray diffraction refinement. The 3D morphology, feature size distribution, and tortuosity of four representative porous Cu after dealloying Al x Fe 75– x Cu 25 ( x = 10, 30, 50, and 60) precursor alloys were directly visualized and quantified via advanced synchrotron X-ray nanotomography. The relationship between the phases/crystal structures of precursor alloys and their corresponding porous morphology was established: the micron-sized pores in bimodal porous Cu are formed by dissolving the CuFeAl phase with BCC and monoclinic crystal structures, and the nano-sized pores are formed by dealloying the CuFeAl phase with FCC and B2 crystal structures. The size of the nanoporous structure depends on the ratio between the more noble and more active components in the precursor alloy, while the size of the microporous structure depends on the corresponding phase size in the precursor alloy. The tortuosity results showed that the multiscale porous structure with both nanoporosity and microporosity exhibits lower tortuosity, which will enhance transport properties for functional applications.

25 ENERGY STORAGE↗
DOE OSTI2020

Combinatorial Exploration and Mapping of Phase Transformation in a Ni–Ti–Co Thin Film Library

Combinatorial synthesis and high-throughput characterization of a Ni–Ti–Co thin film materials library are reported for exploration of reversible martensitic transformation. The library was prepared by magnetron co-sputtering, annealed in vacuum at 500 °C without atmospheric exposure, and evaluated for shape memory behavior as an indicator of transformation. Composition, structure, and transformation behavior of the 177 pads in the library were characterized using high-throughput wavelength dispersive spectroscopy (WDS), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and four-point probe temperature-dependent resistance (R(T)) measurements. A new, expanded composition space having phase transformation with low thermal hysteresis and Co > 10 at. % is found. Unsupervised machine learning methods of hierarchical clustering were employed to streamline data processing of the large XRD and XPS data sets. Through cluster analysis of XRD data, we identified and mapped the constituent structural phases. Finally, composition–structure–property maps for the ternary system are made to correlate the functional properties to the local microstructure and composition of the Ni–Ti–Co thin film library.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Short-range order and its impact on the CrCoNi medium-entropy alloy

Traditional metallic alloys are mixtures of elements in which the atoms of minority species tend to be distributed randomly if they are below their solubility limit, or to form secondary phases if they are above it. The concept of multiple-principal-element alloys has recently expanded this view, as these materials are single-phase solid solutions of generally equiatomic mixtures of metallic elements. This group of materials has received much interest owing to their enhanced mechanical properties 1,2,3,4,5 . They are usually called medium-entropy alloys in ternary systems and high-entropy alloys in quaternary or quinary systems, alluding to their high degree of configurational entropy. However, the question has remained as to how random these solid solutions actually are, with the influence of short-range order being suggested in computational simulations but not seen experimentally 6,7 . In this paper we report the observation, using energy-filtered transmission electron microscopy, of structural features attributable to short-range order in the CrCoNi medium-entropy alloy. Increasing amounts of such order give rise to both higher stacking-fault energy and hardness. These findings suggest that the degree of local ordering at the nanometre scale can be tailored through thermomechanical processing, providing a new avenue for tuning the mechanical properties of medium- and high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrochemical metrics for corrosion resistant alloys

Abstract Corrosion is an electrochemical phenomenon. It can occur via different modes of attack, each having its own mechanisms, and therefore there are multiple metrics for evaluating corrosion resistance. In corrosion resistant alloys (CRAs), the rate of localized corrosion can exceed that of uniform corrosion by orders of magnitude. Therefore, instead of uniform corrosion rate, more complex electrochemical parameters are required to capture the salient features of corrosion phenomena. Here, we collect a database with an emphasis on metrics related to localized corrosion. The six sections of the database include data on various metal alloys with measurements of (1) pitting potential, E pit , (2) repassivation potential, E rp , (3) crevice corrosion potential, E crev , (4) pitting temperature, T pit , (5) crevice corrosion temperature, T crev , and (6) corrosion potential, E corr , corrosion current density, i corr , passivation current density, i pass , and corrosion rate. The experimental data were collected from 85 publications and include Al- and Fe-based alloys, high entropy alloys (HEAs), and a Ni-Cr-Mo ternary system. This dataset could be used in the design of highly corrosion resistant alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High-throughput investigation of crystal-to-glass transformation of Ti–Ni–Cu ternary alloy

A high-throughput investigation of metallic glass formation via solid-state reaction was reported in this paper. Combinatorial multilayered thin-film chips covering the entire Ti-Ni-Cu ternary system were prepared using ion beam sputtering technique. Microbeam synchrotron X-ray diffraction (XRD) and X-ray fluorescence (XRF) measurements were conducted, with 1,325 data points collected from each chip, to map out the composition and the phase constitution before and after annealing at 373 K for 110 hours. The composition dependence of the crystal-to-glass transition by solid-state reaction was surveyed using this approach. The resulting composition-phase map is consistent with previously reported results. Time-of-flight secondary ion mass spectroscopy (ToF-SIMS) was performed on the representative compositions to determine the inter-diffusion between layers, the result shows that the diffusion of Ti is the key factor for the crystal-to-glass transition. In addition, both layer thickness and layer sequence play important roles as well. This work demonstrates that combinatorial chip technique is an efficient way for systematic and rapid study of crystal-to-glass transition for multi-component alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

MHz free electron laser x-ray diffraction and modeling of pulsed laser heated diamond anvil cell

A new diamond anvil cell experimental approach has been implemented at the European x-ray Free Electron Laser, combining pulsed laser heating with MHz x-ray diffraction. In this report we use this setup to determine liquidus temperatures under extreme conditions, based on the determination of time-resolved crystallization. The focus is on a Fe-Si-O ternary system, relevant for planetary cores. This time-resolved diagnostic is complemented by a finite-element model, reproducing temporal temperature profiles measured experimentally using streaked optical pyrometry. This model calculates the temperature and strain fields by including (i) pressure and temperature dependencies of material properties, and (ii) the heat-induced thermal stress, including feedback effect on material parameter variations. Making our model more realistic, these improvements are critical as they give 7000 K temperature differences compared to previous models. Laser intensities are determined by seeking minimal deviation between measured and modeled temperatures. Combining models and streak optical pyrometry data extends temperature determination below detection limit. The presented approach can be used to infer the liquidus temperature by the appearance of SiO 2 diffraction spots. In addition, temperatures obtained by the model agree with crystallization temperatures reported for Fe–Si alloys. Our model reproduces the planetary relevant experimental conditions, providing temperature, pressure, and volume conditions. Those predictions are then used to determine liquidus temperatures at experimental timescales where chemical migration is limited. This synergy of novel time-resolved experiments and finite-element modeling pushes further the interpretation capabilities in diamond anvil cell experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of L⁢i 3 ⁢F⁡e 8 ⁢B 8 compound with rapid one-dimensional ion diffusion channels

Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of L⁢i 3 ⁢F⁡e 8 ⁢B 8 , featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in L⁢i 3 ⁢F⁡e 8⁢ B 8 surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in L⁢i 3 ⁢F⁡e 8 ⁢B 8 can be explained by the Frenkel–Kontorova model, which describes an incommensurate state between the Li diffusion chain and the periodic potential field caused by the FeB backbone structure. The favorable lithium-ion diffusivity and mechanical properties of L⁢i 3 ⁢F⁡e 8 ⁢B 8 make it a promising conductive additive for battery materials. Furthermore, an external magnetic field can further manipulate the properties of this material due to its predicted itinerant ferromagnetism, which also offers a platform for exploring spin-dependent phenomena.

1-dimensional systems↗
DOE OSTI2020

Route to high-$T_c$ superconductivity via CH 4 -intercalated H 3 S hydride perovskites

While exploring potential superconductors in the C-S-H ternary system using first-principles crystal structure prediction methods, we uncovered a class of hydride perovskites based on the intercalation of methane into an H 3 S framework. These intriguing H 3 S–CH 4 structures emerge as metastable at ~100 GPa. Further, electron-phonon coupling calculations indicate that phases with CSH 7 stoichiometry are potential superconductors with $T_c$ values ranging from 100 K to 190 K at megabar pressures. The results are expected to guide the experimental search for new high-$T_c$ superconductors, including those stable at lower pressures than previously documented superconducting hydrides such as H 3 S and LaH 10 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗