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

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Long Term Creep Behavior of a CoCrFeNiMn High Entropy Alloy

The potential of high entropy alloys (HEAs) to meet or exceed austenitic stainless-steel performance with the additional benefit of improved hot corrosion/oxidation resistance makes FCC HEAs attractive for use in energy applications. While shorter term creep tests have been reported in the literature on HEAs, not all methodologies utilize repeatable techniques. This manuscript reports on over 23,500 accumulated hours of tensile creep testing with adherence to ASTM standards on a melt solidified ingot of CoCrFeNiMn HEA converted to wrought plate using conventional thermo-mechanical processing techniques. The typical standard creep analyses are reported, i.e., Larson-Miller parameter, Monkman-Grant relationship, activation energy for creep, and creep stress exponents were calculated and compared to previously reported short-term creep tests. Additionally, characteristics of creep fracture and microstructural evolution are reported with cursory dislocation mechanisms investigated.

Rozman, Kyle A.↗
DOE OSTI2021

Ultrasound-driven fabrication of high-entropy alloy nanocatalysts promoted by alcoholic ionic liquids

High-entropy alloy nanoparticles (HEA-NPs) are highly underutilized in heterogeneous catalysis due to the absence of a reliable, sustainable, and facile synthetic method. Herein, we report a facile synthesis of HEA nanocatalysts realized via an ultrasound-driven wet chemistry method promoted by alcoholic ionic liquids (AILs). Owing to the intrinsic reducing ability of the hydroxyl group, AILs were synthesized and utilized as environmentally friendly alternatives to conventional reducing agents and volatile organic solvents in the synthetic process. Under high-intensity ultrasound irradiation, Au 3+ , Pd 2+ , Pt 2+ , Rh 3+ , and Ru 3+ ions were co-reduced and transformed into single-phase HEA (AuPdPtRhRu) nanocrystals without calcination. Characterization results reveal that the as-synthesized nanocrystals are composed of elements of Au, Pd, Pt, Rh, and Ru as expected. Compared to the monometallic counterparts such as Pd-NPs, the carbon-supported HEA nanocatalysts show superior catalytic performance for selective hydrogenation of phenol to cyclohexanone in terms of yield and selectivity. Our synthetic strategy provides an improved and facile methodology for the sustainable synthesis of multicomponent alloys for catalysis and other applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fatigue Behavior and Mechanisms of High-Entropy Alloys

Fatigue failures of structural materials pose enormous risks to in-service structures, as well as human lives. The development of advanced durable structural materials with fatigue resistance has important social impact. The novel concept of high-entropy alloys (HEAs) has engendered considerable attention due to their exhibited unusual mechanical properties, and correspondingly opening a new road to design fatigue-resistant structural materials. Here, the present work discusses and reviews the current findings on fatigue behavior and mechanisms of HEAs. Based on the understanding of fatigue-resistant favorable deformation mechanisms in HEAs, the perspectives from the viewpoint of materials design are provided to advance the development of fatigue-resistant HEAs, and future works are also suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High Density of Strong yet Deformable Intermetallic Nanorods Leads to an Excellent Room Temperature Strength-Ductility Combination in a High Entropy Alloy

This paper introduces a new microstructural template for high entropy alloys (HEAs), where the face centered cubic (FCC) complex concentrated solid solution is reinforced with a high density of strong, yet deformable, nanorods of an ordered multi-component intermetallic L12 compound. Thermodynamic modeling has been employed to design this HEA with a large L12 volume fraction. Thermo-mechanical processing by isothermal annealing of the conventionally processed bulk cold-rolled alloy directly at precipitation temperatures, has been applied to produce a high density of uniformly distributed L12 nanorods within refined FCC grains, resulting from concomitant recrystallization and discontinuous precipitation processes. The nanorod morphology of the discontinuous L12 product has been established from three-dimensional atom probe tomography. The refined grains result in a complete coverage of the microstructure with discontinuously precipitated intermetallic nanorods. This nanorod strengthened HEA exhibits an exceptionally high room temperature yield strength of ~1630 MPa, good tensile ductility of ~15%, and an ultimate tensile strength of ~1720 MPa. Furthermore, a single L12 phase alloy, melted based on the precipitate composition in the two-phase FCC + L12 HEA, exhibits very high compressive deformability and strain hardenability, unusual for ordered intermetallic compounds. These results open a new strategy for design of fine-grained microstructures strengthened via ordered intermetallic phases, exploiting the beneficial effects of discontinuous precipitation, for achieving very high room temperature tensile strengths while maintaining good ductility.

Gwalani, Bharat↗
DOE OSTI2022

The hierarchical energy landscape of screw dislocation motion in refractory high-entropy alloys

High-entropy alloys (HEAs) with concentrated solid solutions are conceived to possess a rugged atomic and energy landscape in which dislocation motion necessarily proceeds to accommodate mechanical deformation. Fundamental questions remain as to how rough the energy landscape is and to what extent it can be influenced by the local ordering of their constituent elements. Here, we construct and report the potential energy landscape (PEL) governing screw dislocation motion in refractory HEAs that reveals a hierarchical and multilevel structure with a collection of small basins nested in large metabasin. This striking feature pertaining to HEAs exerts a trapping force and back stress on saddle point activations, retarding dislocation movement. Further, by introducing chemical short-range order, the energy landscape is smoothed but skewed to different degrees that shifts the rate-liming process from kink-glide to kink-pair nucleation. The chemical disorder-roughened PEL in HEAs, analogous to structural disorder induced in metallic glasses, signifies the role of various barrier-hopping processes underlying the extraordinary mechanical behaviors of the two distinct groups of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extraordinary creep resistance in a non-equiatomic high-entropy alloy from the optimum solid-solution strengthening and stress-assisted precipitation process

Improving creep resistance has commonly been achieved by the optimization of alloy design that results into strong solid-solution strengthening and/or coherent precipitates for dislocation blockage. High-entropy alloys (HEAs), despite their single-phase solid-solution nature, only exhibit creep properties that are comparable to precipitate-strengthened ferritic alloys. Moreover, many HEAs are found to be plagued with many incoherent second phases after long-term annealing, which reduces the lifetime and thus prohibits their usage at elevated temperatures. The present work demonstrates the extraordinary creep resistance of a non-equiatomic Al 0.3 CoCrFeNi HEA, in which the creep strain rate is found to be several orders of magnitude lower than the Cantor alloy and its subsets. Using a suite of characterization tools such as atom probe tomography (APT) and transmission electron microscopy (TEM), it was shown that a B2 precipitate phase that has been widely seen during annealing is suppressed during the early stage of the creep deformation. Currently, metastable and coherent L1 2 precipitates emerge and provide significant creep strengthening. This observation is rationalized by the coupling between the applied stress and the lattice mismatch. In the range of 973 ~ 1033 K, the stress exponent and activation energy were determined to be 3–6.53 and 390–548.2 kJ·mol –1 , respectively. The creep lifetime, on the other hand, is comparable to Cantor subset alloys because the precipitate free zone near the grain boundaries does not provide sufficient constraint for the grain boundary cavity growth. Furthermore, the present work provides a pathway to design novel HEAs with improved creep resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approach

High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the evolution of various chemical phases. In this work, we introduce a machine learning approach to construct the effective Hamiltonian and study the thermodynamics of HEAs through canonical Monte Carlo simulation. The main characteristic of our method is to use pairwise interactions between atoms as the machine learning features and systematically improve the representativeness of the dataset using active learning from the Monte Carlo samples. We find this method produces highly robust and accurate effective Hamiltonians that give less than 0.1 mRy test error for all the three refractory HEAs: MoNbTaW, MoNbTaVW, and MoNbTaTiW. Using replica exchange to speed up the MC simulation, we calculated the specific heats and short-range order parameters in a wide range of temperatures. For all the studied materials, we find there are two major order-disorder transitions occurring respectively at T 1 and T 2 , where T 1 is near room temperature but T 2 is much higher. Further, we demonstrate that the transition at T 1 is caused by W and Nb while the one at T 2 is caused by the other elements. By comparing with experiments, the results demonstrate that the order-disorder transitions have a profound impact on the strength and ductility of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coverage, repulsion, and reactivity of hydrogen on High-Entropy alloys

Modeling hydrogen evolution reaction (HER) activity probability on IrPdPtRhRu(1 1 1) high-entropy alloys. Determining hydrogen coverages based on ligand effects and generalized hydrogen–hydrogen repulsion. The rate of H 2 formation is highly impacted by the level of hydrogen coverage on the catalyst surface. In search of optimal catalytic properties high-entropy alloys (HEA) are promising candidates that utilize the compositional space of multiple elements. Based on simulations of HEA model (1 1 1) surfaces with a range of hydrogen coverages, distributions of binding energies are used to construct a framework that approximates the probability that adsorbed hydrogen may lead to the formation of H 2 as a function of applied potential. By optimizing the alloy compositions for the highest activity probability at given potentials the best and most efficient catalyst candidates for HER can be identified. Treating hydrogen–hydrogen repulsion effects and binding energy separately, we find that the repulsion is larger for HEAs than for pure metals. Differing isotherm slopes in the mean adsorption and desorption energies demonstrate a possible hysteresis for hydrogen adsorption on HEAs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Additive manufacturing of soft magnetic high entropy alloys: A review

Additive manufacturing (AM) offers unique advantages in fabricating soft magnetic high-entropy alloys (HEAs), enabling precise control over material properties and the development of advanced components for applications such as magnetic cores, electric motors, and transformers. These HEAs exhibit superior magnetic performance, mechanical strength, and thermal stability, making them highly suitable for modern electronics applications. Here, this review explores the advancements in AM-processed soft magnetic HEAs, including ongoing research on process optimization, tailored microstructures, and enhanced magnetic properties. It emphasizes the importance of understanding the correlations between AM process parameters, resulting microstructures, and the soft magnetic properties of HEAs. By summarizing the state of the field, we provide insights into current progress and highlight future research trends, focusing on the potential for industrial adoption and advancements in this emerging area.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cantor-derived medium-entropy alloys: bridging the gap between traditional metallic and high-entropy alloys

The year 2004 marked the beginning of a new era in the design of metallic materials, as the concept of multiple principal component alloys, commonly known as High-Entropy Alloys (HEAs), was proposed by Cantor and Yeh. The unexpected single-phase microstructure, instead of the expected brittle intermetallic compounds, was attributed to the large entropy of mixing and immediately caught the attention of the scientific community. Today, HEAs are considered important advanced materials and a broad range of alloys using nominally the same design principle have been investigated. Despite that, the CrMnFeCoNi (Cantor) alloy stands out as the most successful HEA due to its outstanding mechanical properties and microstructure. In this scenario, variants of the Cantor alloy, named medium-entropy alloys (MEAs), are gaining significant interest as they display a better industrial potential than both HEAs and traditional alloys. These variants of the Cantor alloy with only three or four main elements result in 15 possible combinations. The microstructure of these alloys is discussed in terms of advanced characterization as well as thermodynamic parameters and computational simulation. Their phase stability is addressed over a wide range of temperatures and strain rates. The mechanical properties, especially the fracture toughness, of the CrFeCoNi and CrCoNi alloys have been reported to be even superior to those of the Cantor alloy and most modern engineering alloys. This is associated with the formation of a continuous sequence of strengthening mechanisms, including hierarchical twin networks, which serve to prolong the strain hardening. The present article reviews and critically assesses, for the first time, recent advances in these Cantor-derived MEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The influence of chemical short-range order on the nanoindentation properties of high-entropy alloys prepared via laser powder bed fusion

Chemical short-range order (CSRO) plays an instrumental role in determining the mechanical properties of high-entropy alloys (HEAs). Current methods for controlling CSRO mainly focus on cast HEAs, which can not solve the problem of grain coarsening caused by homogenization treatments. Laser Powder Bed Fusion (LPBF), which has extremely high cooling rates, can suppress compositional segregation, refine grain structures, and achieve low CSRO. This offers a promising avenue for quantitatively controlling CSRO without the need for homogenization treatments. In this study, we investigate the CSRO of HEAs fabricated via LPBF and elucidate their influence on nanoindentation behavior. The results show that, at the low cooling rate, the average size of CSRO is 0.66 nm and they occupy 2.8% of the cross-sectional area, while at high cooling rate, the corresponding values are 0.92 nm and 9.9%, respectively, both of which are significantly smaller than those of cast HEAs. Furthermore, by analyzing samples with different CSROs, we observe that the hardness increases and then decreases with the increase of CSRO, primarily due to the preferential formation of dislocations in regions enriched with Cr-Mn-Ni. With the improvement of CSRO, both the size and quantity of Cr-Mn-Ni rich region gradually increased; subsequently, as multiple Cr-Mn-Ni rich regions tend to merge into one during the CSRO improvement, the size of the Cr-Mn-Ni rich region continued to increase while the quantity gradually decreased; when the size of the Cr-Mn-Ni rich region is moderate and widely dispersed, the dislocation density is higher with much more uniform distributions, which favorably improves nanoindentation hardness.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cryogenic mechanical behaviors of CrMnFeCoNi high-entropy alloy

The CrMnFeCoNi high-entropy alloy (HEA) exhibits higher yield strength, ultimate strength and ductility at lower temperature. To further clarify the effect of the testing temperature on microstructure evolution, in this study in-situ synchrotron-based high-energy X-ray diffraction tensile tests were carried out from 298 K down to 123 K. The enhanced yield strength of the alloy at cryogenic temperatures can be attributed to the greater lattice distortion prior to plastic deformation. Higher strain hardening rate leads to the simultaneously enhanced strength and ductility of the studied HEA below room temperature. Both dynamic Hall-Petch hardening (twinning) and dislocation hardening provide high work hardening capacity for this alloy during the plastic deformation at cryogenic temperatures. The increased dislocation density and nano-twins at cryogenic temperatures can be attributed to the decrease in the stacking fault energy as the deformation temperature decreases. These studies could provide an in-depth understanding for the strengthening mechanisms of the HEA in different temperature conditions and guide the exploration of HEAs with superb mechanical properties at cryogenic environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Friction surface layer deposition of triple-phase Al 10 Cr 12 Fe 35 Mn 23 Ni 20 high entropy alloy: Process optimization and microstructural evolution

A high-strength Co-free triple-phase Al 10 Cr 12 Fe 35 Mn 23 Ni 20 high-entropy alloy (HEA) was successfully fabricated using Friction Surface Layer Deposition (FSLD), a bulk manufacturing method. Multiple single-layer deposits were produced by varying forging force (F) and traverse speeds (T r ) to optimize the process parameters. The optimized conditions (F = 40 kN & T r = 200 mm/min) were then applied to manufacture a scaled-up multi-layer specimen. The initial microstructure of the HEA consisted of coarse grains of the soft FCC-phase, long columnar dendrites of the hard BCC-phase, and small precipitates of the harder B2-phase within the BCC-dendrites. During FSLD, the FCC-matrix underwent continuous dynamic recrystallization due to high-temperature severe plastic deformation, forming finer equiaxed grains. Simultaneously, the BCC-dendrites fractured into smaller fragments, some of which experienced partial growth and coarsening under applied stress, resulting in an hourglass morphology. In contrast, the small B2-precipitates within the BCC-fragments dissolved during the elevated temperatures of FSLD and reprecipitated as substantially finer precipitates during continuous cooling post-FSLD. Additionally, the orientation relationships between the FCC and BCC/B2 phases were completely destroyed by the severe thermoplastic deformation inherent to FSLD. The microstructural refinements led to a substantial improvement in hardness from 177 HV to 283 HV, driven by Hall-Petch strengthening. The increased number of interfaces, including coherent BCC-B2 interfaces, potentially enhances the sink strength and radiation tolerance of the HEA, making it a promising candidate for nuclear applications. In conclusion, this study also highlights FSLD as a versatile technique for achieving tunable properties in HEAs, with detailed schematics illustrating the complex mechanisms of phase transformations during processing.

Additive Manufacturing↗
DOE OSTI2026

Bifunctional Electrocatalysts with High-Entropy Alloys: Bridging Hydrogen Evolution and Oxygen Reduction

High-entropy alloys (HEAs) have emerged as a promising class of bifunctional electrocatalysts capable of simultaneously driving the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) with high activity and durability. Their near-equiatomic multicomponent compositions give rise to unique physicochemical characteristics, including lattice distortion, sluggish diffusion, high-entropy stabilization, and pronounced electronic heterogeneity, that collectively generate diverse and synergistic active sites inaccessible in conventional alloys. This review summarizes recent progress in HEA-based bifunctional electrocatalysis, with a focus on the fundamental mechanisms governing HER and ORR activity, stability, and selectivity. We discuss advances in synthesis strategies, ranging from confined growth and step-alloying to scalable continuous-flow methods, that enable precise control over composition, size, and surface structure. Complementary computational and data-driven approaches, including density functional theory, machine-learning-assisted screening, and descriptor development, are highlighted as essential tools for navigating the vast HEA design space and establishing structure−property relationships. Particular attention is paid to adsorption-energy distributions, multisite cooperativity, and environmental effects under realistic electrochemical conditions. Finally, we outline current challenges and future opportunities for integrating mechanistic understanding with AI-guided, closed-loop design frameworks to accelerate the discovery of next-generation HEA bifunctional electrocatalysts for sustainable energy conversion.

Alloys↗
DOE OSTI2023

Toward the design of ultrahigh-entropy alloys via mining six million texts

Abstract It has long been a norm that researchers extract knowledge from literature to design materials. However, the avalanche of publications makes the norm challenging to follow. Text mining (TM) is efficient in extracting information from corpora. Still, it cannot discover materials not present in the corpora, hindering its broader applications in exploring novel materials, such as high-entropy alloys (HEAs). Here we introduce a concept of “context similarity" for selecting chemical elements for HEAs, based on TM models that analyze the abstracts of 6.4 million papers. The method captures the similarity of chemical elements in the context used by scientists. It overcomes the limitations of TM and identifies the Cantor and Senkov HEAs. We demonstrate its screening capability for six- and seven-component lightweight HEAs by finding nearly 500 promising alloys out of 2.6 million candidates. The method thus brings an approach to the development of ultrahigh-entropy alloys and multicomponent materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum annealing-assisted lattice optimization

High Entropy Alloys (HEAs) have drawn great interest due to their exceptional properties compared to conventional materials. The configuration of HEA system is considered a key to their superior properties, but exhausting all possible configurations of atom coordinates and species to find the ground energy state is extremely challenging. In this work, we proposed a quantum annealing-assisted lattice optimization (QALO) algorithm, which is an active learning framework that integrates the Field-aware Factorization Machine (FFM) as the surrogate model for lattice energy prediction, Quantum Annealing (QA) as an optimizer and Machine Learning Potential (MLP) for ground truth energy calculation. By applying our algorithm to the NbMoTaW alloy, we reproduced the Nb depletion and W enrichment observed in bulk HEA. We found our optimized HEAs to have superior mechanical properties compared to the randomly generated alloy configurations. Our algorithm highlights the potential of quantum computing in materials design and discovery, laying a foundation for further exploring and optimizing structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tailoring planar slip to achieve pure metal-like ductility in body-centred-cubic multi-principal element alloys

Uniform tensile ductility (UTD) is crucial for the forming/machining capabilities of structural materials. Normally, planar-slip induced narrow deformation bands localize the plastic strains and hence hamper UTD, particularly in body-centred-cubic (bcc) multi-principal element high-entropy alloys (HEAs), which generally exhibit early necking (UTD < 5%). Here we demonstrate a strategy to tailor the planar-slip bands in a Ti-Zr-V-Nb-Al bcc HEA, achieving a 25% UTD together with nearly 50% elongation-to-failure (approaching a ductile elemental metal), while offering gigapascal yield strength. The HEA composition is designed not only to enhance the B2-like local chemical order (LCO), seeding sites to disperse planar slip, but also to generate excess lattice distortion upon deformation-induced LCO destruction, which promotes elastic strains and dislocation debris to cause dynamic hardening. Further, this encourages second-generation planar-slip bands to branch out from first-generation bands, effectively spreading the plastic flow to permeate the sample volume. Moreover, the profuse bands frequently intersect to sustain adequate work-hardening rate (WHR) to large strains. Our strategy showcases the tuning of plastic flow dynamics that turns an otherwise-undesirable deformation mode to our advantage, enabling an unusual synergy of yield strength and UTD for bcc HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data-driven analysis and prediction of stable phases for high-entropy alloy design

High-entropy alloys (HEAs) represent a promising class of materials with exceptional structural and functional properties. However, their design and optimization pose challenges due to the large composition-phase space coupled with the complex and diverse nature of the phase formation dynamics. In this study, a data-driven approach that utilizes machine learning (ML) techniques to predict HEA phases and their composition-dependent phases is proposed. By employing a comprehensive dataset comprising 5692 experimental records encompassing 50 elements and 11 phase categories, we compare the performance of various ML models. Our analysis identifies the most influential features for accurate phase prediction. Furthermore, the class imbalance is addressed by employing data augmentation methods, raising the number of records to 1500 in each category, and ensuring a balanced representation of phase categories. The results show that XGBoost and Random Forest consistently outperform the other models, achieving 86% accuracy in predicting all phases. Additionally, this work provides an extensive analysis of HEA phase formers, showing the contributions of elements and features to the presence of specific phases. We also examine the impact of including different phases on ML model accuracy and feature significance. Notably, the findings underscore the need for ML model selection based on specific applications and desired predictions, as feature importance varies across models and phases. This study significantly advances the understanding of HEA phase formation, enabling targeted alloy design and fostering progress in the field of materials science.

36 MATERIALS SCIENCE↗