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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

An investigation of high entropy alloy conductivity using first-principles calculations

The Kubo–Greenwood equation, in combination with the first-principles Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy Al x CoCrFeNi as a function of x. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaV x W. Furthermore, the calculated resistivity trends are also explained using theoretical arguments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High-Voltage Potassium Hexacyanoferrate Cathode via High-Entropy and Potassium Incorporation for Stable Sodium-Ion Batteries

Prussian blue analogues (PBAs) used as sodium ion battery (SIB) cathodes are usually the focus of attention due to their three-dimensional open frame and high theoretical capacity. Nonetheless, the disadvantages of a low working voltage and inferior structural stability of PBAs prevent their further applications. Herein, we propose constructing the K x (MnFeCoNiCu)[Fe(CN) 6 ] (HE-K-PBA) cathode by high-entropy and potassium incorporation strategy to simultaneously realize high working voltage and cycling stability. In this study, the reaction mechanism of metal cations in HE-K-PBA are revealed by synchrotron radiation X-ray absorption spectroscopy (XAS), ex situ X-ray photoelectron spectroscopy (XPS), and in situ Raman spectra. We also investigate the entropy stabilization mechanism via finite element simulation, demonstrating that HE-K-PBA with small von Mises stress and weak structure strain can significantly mitigate the structural distortion. Benefit from the stable structure and everlasting K + (de)intercalation, the HE-K-PBA delivers high output voltage (3.46 V), good reversible capacity (120.5 mAh g –1 at 0.01 A g –1 ), and capacity retention of 90.4% after 1700 cycles at 1.0 A g –1 . Moreover, the assembled full cell and all-solid-state batteries with a stable median voltage of 3.29 V over 3000 cycles further demonstrate the application prospects of the HE-K-PBA cathode.

25 ENERGY STORAGE↗
DOE OSTI2020

Irradiation-Induced Extremes Create Hierarchical Face-/Body-Centered-Cubic Phases in Nanostructured High Entropy Alloys

A nanoscale hierarchical dual-phase structure is reported to form in a nanocrystalline NiFeCoCrCu high-entropy-alloy (HEA) film via ion irradiation. Under the extreme energy deposition and consequent thermal energy dissipation induced by energetic particles, a fundamentally new phenomenon is revealed, in which the original single-phase face-centered-cubic (FCC) structure partially transforms into alternating nanometer layers of a body-centered-cubic (BCC) structure. The orientation relationship follows the Nishiyama–Wasser-man relationship, that is, (011) BCC || (1¯1¯1) FCC and [100] BCC || [11¯0] FCC . Simulation results indicate that Cr, as a BCC stabilizing element, exhibits a tendency to segregate to the stacking faults (SFs). Furthermore, the high densities of SFs and twin boundaries in each nanocrystalline grain serve to accelerate the nucleation and growth of the BCC phase during irradiation. By adjusting the irradiation parameters, desired thicknesses of the FCC and BCC phases in the laminates can be achieved. Finally, this work demonstrates the controlled formation of an attractive dual-phase nanolaminate structure under ion irradiation and provides a strategy for designing new derivate structures of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unraveling the dislocation–precipitate interactions in high-entropy alloys

The precipitates play a significant role in not only enhancing the strength, but also maintaining the high toughness in alloys. However, the interactions of the nanoscale precipitates with dislocations in the high entropy alloys (HEAs) are difficult to observe directly by in-situ TEM experiments due to the limits of the resolution and time. Here, using atomic simulations we report the synergistic strengthening of the coherent precipitate and atomic-scale lattice distortion in the HEAs at cryogenic/elevated temperatures. The effects of temperature, chemical disorder, precipitate spacing, precipitate size, elemental segregation, and dislocation-cutting number on the critical stress for the dislocation to overcome a row of precipitates are studied. A random stacking fault energy landscape along the slip plane, the lattice distortion at different temperatures, and the interface/surface energy at various crystallographic orientations are obtained. Compared with the traditional metals and alloys, HEAs have the severe atomic-scale lattice distortions to generate the local high tensile/compressive stress fields. This complex stress causes the dislocation line to bend, and thus improves the dislocation slip resistance, resulting in the strong solid-solution strengthening. The stacking fault strengthening induced by the obvious difference of the stacking fault energies between the HEA matrix and precipitate (within the inner of the HEA matrix), and the formation of the antiphase domain boundary contribute to the high strength. The precipitate embedded by the solute atoms produces the strong lattice distortion to enhance the dislocation slip resistance at high temperatures. Hence, the current results provide the mechanistic insight into the phenomenon that the coherent precipitate combined with the severe atomic-scale lattice distortion can enhance the strength at cryogenic/elevated temperatures to further broaden the scope of applications of advanced HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of a Laser Ultrasonics-based Approach for Rapid Screening of High Entropy Alloys

This project utilized a laser ultrasonic technique to systematically study temperature-induced evolution of material properties in a set of interrelated binary alloys and a high entropy alloy (HEA) fabricated using arc-melting and spark plasma sintering processes. This technique involved the use of a nanosecond duration, high-intensity pulsed laser to thermo-elastically generate ultrasonic waves that propagate in the bulk of the metal alloy. Sub-nanometer-scale displacements associated with the propagating bulk ultrasonic waves were detected along the epicenter on the opposite surface of the sample using a 1 GHz bandwidth photorefractive interferometer. Phase transformations and microstructural changes were inferred from the temperature-dependent trends in the bulk acoustic velocities and features in the ultrasonic epicentral waveforms measured in the binary alloys. These inferences were then correlated with electron/optical microscopy observations and predictions using calculations of phase diagrams (CALPHAD). The results showed that the laser-generated ultrasonic pulses were strongly influenced by changes in material microstructure and could accurately track thermally driven phase transformations and detect the presence of microscale heterogeneities (grain boundaries, dendritic structures, etc.) in the set of binary alloy samples. The measurement approach was then applied to a quinary HEA sample for estimating phase transition temperature and determining microstructural heterogeneity. The rapid, non-contact and non-destructive ultrasonic testing approach demonstrated here is amenable to high throughput combinatorial investigations that can be applied to graded composition HEAs produced using advanced manufacturing methods. When paired with atomistic simulations and CALPHAD modeling, this approach can overcome the bottlenecks faced by current material characterization methods in efficiently screening the vast discovery space of HEAs that spans over a hundred million unique quinary alloy compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tensile creep properties of a CrMnFeCoNi high-entropy alloy

Tensile creep tests were performed on a CrMnFeCoNi high-entropy alloy at temperatures from 1023 K to 1173 K. A uniform stress exponent 3.7 ± 0.1 was found across all temperatures. The apparent activation energies of creep under various applied stresses were determined to be around 230 kJ/mol and decrease with increasing stress, indicating a stress-assisted, thermally activated behavior. Steady-state creep microstructures feature no subgrain formation and high dislocation density within grains. Based on our results, the creep rate of CrMnFeCoNi is believed to be controlled by both dislocation-dislocation interactions and dislocation-lattice interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High entropy alloys with hexagonal close-packed structure derived from thin film combinatorial approach

A thin film combinatorial synthesis approach was utilized to develop a compositional and structural library for the OsRuWCo alloy system. The survey of this alloy space produced 24 unique compositions and their corresponding crystal structures, which represent a phase map where amorphous and single-phase hexagonal close-packed alloys were identified. Based on the identification of a promising candidate film region, a new high entropy alloy based on OsRuWCo, but with non-equiatomic composition, was synthesized in bulk form. The alloy exhibited a single-phase hexagonal close-packed structure in the as-cast state. Three derivatives from this system were also developed by considering the heat of mixing, atomic size, and binary solubility. These new alloys are based on OsRuWCoIr and OsRuWCoFe, both of which exhibit single-phase hexagonal close-packed as-cast structures, as determined by X-ray diffraction and electron microscopy. Additionally, this large compositional space was utilized to evaluate conventional parameters that describe high entropy alloys (ΔS mix , ΔH mix , Ω, δ, and VEC), and these were found to elucidate the criteria for solid solution formation in this system. Additionally, trends illustrating the evolution from amorphous to crystalline phases are demonstrated and discussed. It is concluded that in this particular case, the dominant factors promoting crystallinity are thermodynamic or electronic, rather than geometric.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A deep neural network regressor for phase constitution estimation in the high entropy alloy system Al-Co-Cr-Fe-Mn-Nb-Ni

High Entropy Alloys (HEAs) are composed of more than one principal element and constitute a major paradigm in metals research. The HEA space is vast and an exhaustive exploration is improbable. Therefore, a thorough estimation of the phases present in the HEA is of paramount importance for alloy design. Machine Learning presents a feasible and non-expensive method for predicting possible new HEAs on-the-fly. A deep neural network (DNN) model for the elemental system of: Mn, Ni, Fe, Al, Cr, Nb, and Co is developed using a dataset generated by high-throughput computational thermodynamic calculations using Thermo-Calc. The features list used for the neural network is developed based on literature and freely available databases. A feature significance analysis matches the reported HEAs phase constitution trends on elemental properties and further expands it by providing so far-overlooked features. The final regressor has a coefficient of determination ( r 2 ) greater than 0.96 for identifying the most recurrent phases and the functionality is tested by running optimization tasks that simulate those required in alloy design. The DNN developed constitutes an example of an emulator that can be used in fast, real-time materials discovery/design tasks.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High entropy alloys as catalysts: A focused review

A brief literature review of recent experimental and computational efforts on the use of high entropy alloys (HEAs) as catalysts is presented, while also sharing some perspectives and future insights. To fully broach the vast compositional possibilities of HEA materials, integrating computational modeling with high-throughput experimental synthesis and validation is necessary to accelerate their design and development. Once identified, specific HEAs can be a class of materials for the next generation of catalysts when addressing global challenges related to energy independence, commodity chemical production, environmental remediation, abating emissions, and modernized domestic supply chain resilience.

42 - ENGINEERING↗
DOE OSTI2022

Dynamic properties of FeCrMnNi, a High Entropy Alloy

The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode wasbrittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys. DOE/NV/03624--1298

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-Entropy Alloys for Accelerator Beam Window Applications

Development of novel high-entropy alloys (HEAs) is currently underway for potential use as beam windows in future multi-megawatt target systems at Fermilab. HEAs encompass a new class of materials with a vast design space allowing for material properties to be tailored for particular applications and to potentially offer improved resistance to beam-induced radiation damage and thermal shock effects. The alloy systems being studied consist of several compositions of AlCoCrMnTiV with 4 6 component elements. These alloys are all predicted by CALPHAD simulation to have a single-phase BCC crystal structure and low density, with some compositions displaying ordered, nanoscale precipitates. This presentation will briefly discuss alloy design and synthesis before giving a detailed description of the characterization studies of these HEAs in both the pristine state and post-irradiation by low-energy heavy ions to high damage levels. Electron microscopy techniques to quantify elemental homogeneity and composition, determine grain size, shape, and orientation, and quantify lattice parameters, defect structures and precipitate phases are all being used to study alloy microstructures. Mechanical properties of the alloys at the microscale will be reported. The evolution of these properties as a function of radiation damage will also be described. Bulk thermal characteristics of these HEAs have been tested to measure specific heat capacity and coefficient of thermal expansion as a function of temperature. To determine bulk tensile properties a miniature tensile testing apparatus is under development; it s commissioning will be covered briefly. The talk will conclude with our plans for alloy down-selection.

Burleigh, A. [Fermilab]↗
DOE OSTI2022

Dynamic properties of FeCrMnNi, a high entropy alloy

The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode was brittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evidence of Inverse Hall-Petch Behavior and Low Friction and Wear in High Entropy Alloys

We present evidence of inverse Hall-Petch behavior for a single-phase high entropy alloy (CoCrFeMnNi) in ultra-high vacuum and show that it is associated with low friction coefficients (~0.3). Grain size measurements by STEM validate a recently proposed dynamic amorphization model that accurately predicts grain size-dependent shear strength in the inverse Hall-Petch regime. Wear rates in the initially soft (coarse grained) material were shown to be remarkably low (~10 –6 mm 3 /N-m), the lowest for any HEA tested in an inert environment where oxidation and the formation of mixed metal-oxide films is mitigated. The combined high wear resistance and low friction are linked to the formation of an ultra-nanocrystalline near-surface layer. The dynamic amorphization model was also used to predict an average high angle grain boundary energy (0.87 J/m 2 ). This value was used to explain cavitation-induced nanoporosity found in the highly deformed surface layer, a phenomenon that has been linked to superplasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structurally Regenerable High Entropy Aluminate Spinel Catalysts for Dry Reforming of Methane

The dry reforming of methane reaction is a promising means to convert two potent greenhouse gases, methane and carbon dioxide, into industrially valuable synthesis gas. However, the presence of reducing gases and high operating temperatures degrade conventional nickel catalysts via excessive coke formation and particle sintering. These catalysts are not readily regenerated because the oxidative heat treatments employed to remove coke further promote active particle sintering. In this work, we designed high entropy aluminate spinel oxides (MAl 2 O 4 where M = Co, Mg, Ni, and divalent site vacancies in nominal equimolar concentration) as selective and regenerable reforming catalysts. Under reaction conditions, reducible nickel and cobalt cations exsolved from the spinel lattice to form highly selective bimetallic particles on the oxide surface. Instead of sintering, these particles uniquely redissolved back into the aluminate lattice upon reoxidation and regained the original spinel structure. This phenomenon is ascribed to entropic stabilization, wherein an increase in configurational entropy creates a thermodynamic driving force for redispersing supported metal particles back into the multi‐cationic oxide structure. During the dry reforming reaction, nickel atoms similarly exsolved from a NiAl 2 O 4 sample and reduced to form metallic nickel particles. However, subsequent oxidation of this sample promoted sintering and oxidation of the nickel particles to an inactive state. High entropy materials thus provide a unique mechanism of regeneration, which is inaccessible in conventional catalysts.

coke deposition↗
DOE OSTI2021

In situ neutron diffraction study of fatigue behavior of CrFeCoNiMo 0.2 high entropy alloy

In situ neutron diffraction measurement was applied to study the low-cycle fatigue behavior of CrFeCoNiMo 0.2 high entropy alloy. A two-step stress-controlled fatigue test with a stress range of 100–460 and 20–500 MPa was employed. The as-cast sample was cycled 129,000 and 61,000 times, respectively, before fracture. The evolution of the lattice strain and peak intensity demonstrates that the main deformation mechanism is dislocation slip, while no evidence of stacking fault was found. A three-stage ratcheting was clearly observed. Under the stress-controlled mode, the experimentally determined dislocation density increases linearly with the ratcheting strain. Here, the increase of the dislocation density results in a decay of the ratcheting strain rate, which stabilizes the structure and is beneficial for fatigue resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanical, corrosion, and wear properties of biomedical Ti–Zr–Nb–Ta–Mo high entropy alloys

The microstructures, mechanical, corrosion, and wear behaviors of the Ti x ZrNbTaMo (x = 0.5, 1, 1.5, and 2, molar ratio) high entropy alloys (HEAs) were studied in this work. It was found that the Ti–Zr–Nb–Ta–Mo HEAs showed a dendrite structure with two body-centered-cubic (BCC) solid solution phases. The Ti 0.5 ZrNbTaMo HEA exhibited a high hardness of about 500 HV, high compressive strength approaching 2,600 MPa, and large plastic strain of over 30%. Furthermore, the highly-protective oxide films formed on the surface of Ti–Zr–Nb–Ta–Mo HEAs in the phosphate buffer saline (PBS) solution, which resulted in the high corrosion resistance of the HEAs. The Ti–Zr–Nb–Ta–Mo HEAs exhibited the greater dry- and wet-wear resistance than that of the traditional biomedical Ti6Al4V alloy. The results also indicated that with the decrease in the Ti content, the wear resistance of the Ti–Zr–Nb–Ta–Mo HEAs in the PBS solution improved. Finally, the Ti 0.5 ZrNbTaMo alloy presented the highest corrosive wear resistance among the four HEAs owing to its combination of good mechanical properties and high chemical stability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In-situ visualization of corrosion behavior of Al CoCrFeNi high-entropy alloys during electrochemical polarization

In this study, the corrosion behavior of the Al x CoCrFeNi (x = 0.3, 0.5, 0.7) high-entropy alloys (HEAs) is investigated by an in-situ visualization system. Surface morphology changes on both micro-spatial and temporal scales are monitored in the 3.5 wt% NaCl solution during the potentiodynamic polarization. The microstructures of the Al x CoCrFeNi HEAs are characterized by SEM, EBSD, and EDS. The results show that the microstructure evolves from singe face-centered cubic (FCC) phase to multi-phases by increasing the Al content. The in-situ observations directly reveal the different localized corrosion processes in the AlxCoCrFeNi HEAs. In the single FCC phase Al 0.3 CoCrFeNi HEA, localized corrosion shows in the form of pitting. In the Al 0.5 CoCrFeNi and Al 0.7 CoCrFeNi alloys, which possess FCC and body-centered cubic (BCC) phases, the localized corrosion initiates and propagates in the Cr-depleted BCC phase. In addition, the in-situ visualization uncovers the evolution of current serration, which represents the propagation and repassivation of metastable pit during the polarization. The frequent occurrence of metastable pits indicates distinct repassivation ability of the Al 0.3 CoCrFeNi HEA.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Non‐Equilibrium Synthesis Methods to Create Metastable and High‐Entropy Nanomaterials

Stabilizing multiple elements within a single phase enables the creation of advanced materials with exceptional properties arising from their complex composition. However, under equilibrium conditions, the Hume–Rothery rules impose strict limitations on solid-state miscibility, restricting combinations of elements with mismatched crystal structures, atomic radii, valence states, or electronegativities. This severely narrows the accessible compositional space for creating new inorganic materials. In this review, we highlight how non-equilibrium synthesis methods, featuring ultrafast heating and quenching, can overcome these thermodynamic barriers, enabling integration of immiscible elements into metastable and high-entropy nanostructures. The resulting materials benefit from both kinetic trapping and stabilization by high configurational entropy, leading to enhanced phase stability. These materials can exhibit unique structural and functional properties that are needed for advancing catalysis, energy storage, thermoelectrics, and sensing. Furthermore, the ability of non-equilibrium methods to generate unconventional compositions and structures expands the material design space dramatically, offering rich datasets for AI-guided materials discovery. When combined with their inherent high-throughput and scalable characteristics, these approaches enable rapid, iterative optimization and accelerate the development and industrial production of next-generation inorganic materials.

high-entropy materials↗