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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High Radiation Resistance in the Binary W‐Ta System Through Small V Additions: A New Paradigm for Nuclear Fusion Materials

Abstract Refractory High‐Entropy Alloys (RHEAs) are promising candidates for structural materials in nuclear fusion reactors, where W‐based alloys are currently leading. Fusion materials must withstand extreme conditions, including i) severe radiation damage from energetic neutrons, ii) embrittlement due to H and He ion implantation, and iii) exposure to high temperatures and thermal gradients. Recent RHEAs, such as WTaCrV and WTaCrVHf, have shown superior radiation tolerance and microstructural stability compared to pure W, but their multi‐element compositions complicate bulk fabrication and limit practical use. In this study, it is demonstrated that reducing alloying elements in RHEAs is feasible without compromising radiation tolerance. Herein, two Highly Concentrated Refractory Alloys (HCRAs) − W 53 Ta 44 V 3 and W 53 Ta 42 V 5 (at.%) − were synthesized and investigated. We found that small V additions significantly influence the radiation response of the binary W–Ta system. Experimental results, supported by ab‐initio Monte Carlo simulations and machine‐learning‐driven molecular dynamics, reveal that minor variations in V content enhance Ta–V chemical short‐range order (CSRO), improving radiation resistance in the W 53 Ta 42 V 5 HCRA. By focusing on reducing chemical complexity and the number of alloying elements, the conventional high‐entropy alloy paradigm is challenged, suggesting a new approach to designing simplified multi‐component alloys with refractory properties for thermonuclear fusion applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Effects of cryogenic temperature and grain size on fatigue-crack propagation in the medium-entropy CrCoNi alloy

CrCoNi-based high-entropy alloys have demonstrated outstanding mechanical properties, particularly at cryogenic temperatures. Here we investigate the fatigue-crack propagation properties of the equiatomic, single-phase, face-centered cubic, medium-entropy alloy (MEA), CrCoNi, that displays exceptional strength, ductility and toughness, all of which are enhanced at cryogenic temperatures. Fatigue-crack growth is examined, at a load ratio of 0.1 over a wide range of growth rates, from ~10 –11 to >10 –7 m/cycle, at room (293 K) and cryogenic (198 K, 77 K) temperatures for two grain sizes (~7 and 68 µm), with emphasis on near-threshold behavior. We find that the ΔK th fatigue thresholds are increased with decreasing temperature and increasing grain size: from 5.7 MPa√m at 293 K to 8 MPa√m at 77 K in the fine-grained alloy, and from 9.4 MPa√m at 293 K to 13.7 MPa√m at 77 K in the coarse-grained alloy. Mechanistically, transgranular cracking at 293 K transitions to a mixture of intergranular and transgranular at cryogenic temperatures, where the increased propensity of nano-twins appears to inhibit growth rates by deflecting the crack path. However, the main factor affecting near-threshold behavior is roughness-induced crack closure from interference between the crack flanks, which is enhanced by the rougher fracture surfaces at low temperatures, particularly in the coarser-grained microstructure. Here, fatigue-crack propagation behavior in CrCoNi is comparable to nickel-based superalloys but is superior to that of the high-entropy CrMnFeCoNi (Cantor) alloy and many high-strength steels, making the CrCoNi alloy an excellent candidate material for safety-critical applications, particularly involving low temperatures.

36 MATERIALS SCIENCE↗
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 OSTI2025

Data Science-Driven Discovery of Multimetallic Oxygen-cycle Electrocatalysts for Enhanced Energy Conversion

The overarching objective of this effort has been to combine state-of-the-art data science techniques, first principles analyses, and molecular-level characterization of electrocatalyst structure and reactivity to identify both in-situ mechanisms for degradation and transformation of electrocatalysts with highly complex catalytic structures and the impact of these transformations on catalytic activity. The primary catalysts of interest have been multielemental alloys, including high entropy alloys (HEA’s), which are characterized by a high degree of disorder and up to 20 different elements within a single nanoparticle. We have applied these strategies primarily to energy-critical oxygen cycle electrocatalytic reactions, including oxygen reduction (ORR), but we have also considered extensions to non-electrochemical chemistries such as ammonia synthesis and decomposition. We have made strong progress in the development of computational methods on both the level of machine learning methods development as well as first principles-based treatments of HEA’s, and we have leveraged these insights to propose promising HEA catalysts for the ORR. On the experimental side, we developed new HEA synthesis and characterization protocols relevant to these reactions and developed a database combining our experimental results with corresponding computational tools.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of defect properties in concentrated solid solutions using a Langmuir-like model

The alleged existence of sluggish diffusion in high-entropy alloys has drawn controversy. In high-entropy alloys and, in general, in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy, but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random, and ordered intermetallic phases, respectively, in the CoNiCrFeMn and FeAl systems. Finally, this work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of nonequilibrium behavior of solid solutions.

composition↗
DOE OSTI2020

Mechanical and Thermal Properties of Low-Density Al 20+x Cr 20-x Mo 20-y Ti 20 V 20+y Alloys

Refractory high-entropy alloys (RHEAs) Al 20+x Cr 20-x Mo 20-y Ti 20 V 20+y ((x, y) = (0, 0), (0, 10), and (10, 15)) were computationally studied to obtain a low density and a better mechanical property. The density functional theory (DFT) method was employed to compute the structural and mechanical properties of the alloys, based on a large unit cell model of randomly distributed elements. Debye–Grüneisen theory was used to study the thermal properties of Al 20+x Cr 20-x Mo 20-y Ti 20 V 20+y . The phase diagram calculation shows that all three RHEAs have a single body-centered cubic (BCC) structure at high temperatures ranging from 1000 K to 2000 K. The RHEA Al 30 Cr 10 Mo 5 Ti 20 V 35 has shown a low density of 5.16 g/cm 3 and a hardness of 5.56 GPa. The studied RHEAs could be potential candidates for high-temperature application materials where high hardness, ductility, and low density are required.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-Throughput Electric-Field-Assisted Sintering and Characterization Techniques for Materials Discovery

Despite improvements in computing and modeling capabilities, the performance of new materials, particularly those which deviate greatly in composition from well-studied materials (e.g., high-entropy alloys), can be difficult to simulate given the lack of available experimental property data. While some modeling techniques may attempt to predict the properties of these exotic materials, most are forced to make extrapolations from more traditional materials. To fulfill the need for accelerated material synthesis and property measurement, a high-throughput methodology has been developed. Utilizing electric-field-assisted sintering (EFAS), also known as spark plasma sintering (SPS), equipped with custom tooling, samples of differing alloy compositions can be produced simultaneously as a single alloy array. Several arrays have been produced with compositions spanning the Co-Cr-Fe-Mn-Ni alloy family, including many high-entropy alloys, while the novel array geometry has enabled the samples to be polished and characterized in parallel, using X-ray diffraction, scanning-electron microscopy, and laser-based thermal diffusivity measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of Equiatomic CrMnFeCoNiCu System and Subsequent Derivation of a Non-Equiatomic MnFeCoNiCu Alloy

Investigation into non-equiatomic high-entropy alloys has grown in recent years due to questions about the role of entropy stabilization in forming single-phase solid solutions. Non-equiatomic alloys have been shown to retain the outstanding mechanical properties exhibited by their equiatomic counterparts and even improve electrical, thermal, and magnetic properties, albeit with relaxed composition bounds. However, much remains to understand the processing–structure–property relationships in all classes of so-called high-entropy alloys (HEAs). Here, we are motivated by the natural phenomena of crystal growth and equilibrium conditions to introduce a method of HEA development where controlled processing conditions determine the most probable and stable composition. This is demonstrated by cooling an equiatomic CrMnFeCoNiCu alloy from the melt steadily over 3 days (cooling rate ~4 °C/h). The result is an alloy containing large Cr-rich precipitates and an almost Cr-free matrix exhibiting compositions within the MnFeCoNiCu system (with trace amounts of Cr). From this juncture, it is argued that the most stable composition is within the CrMnFeCoNiCu system rather than the CrMnFeCoNi system. With further optimization and evaluation, a unique non-equiatomic alloy, Mn 17 Fe 21 Co 24 Ni 24 Cu 14 , is derived. The alloy solidifies and recrystallizes into a single-phase face-centered cubic (FCC) polycrystal. In addition to possible applications where Invar is currently utilized, this alloy can be used in fundamental studies that contrast its behavior with its equiatomic counterpart and shed light on the development of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Entropy-driven melting point depression in fcc HEAs

High Entropy Alloys (HEAs) are an increasingly dominant alloy design paradigm. The premise of entropic stabilization of single-phase alloys has motivated much of the research on HEAs. Chemical complexity may indeed help stabilize single alloy phases relative to other lower-entropy competing solid phases. Paradoxically, this complexity may de-stabilize these alloys against the liquid phase, potentially limiting the application space of HEAs at elevated temperatures. In this work, we carry out a comprehensive investigation of the phase stability in the fcc CoCrFeMnNiV-Al HEA space using a state of the art CALPHAD database. By using modern visualization techniques and statistical analysis we examine the trade-off between chemical complexity and stability against the liquid state and identify a potentially difficult to overcome barrier for development of high temperature alloys, at least within the conventional fcc HEA space. Here, limited experimental data seem to be consistent with this analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chemical composition based machine learning model to predict defect formation in additive manufacturing

With a goal of exploiting additive manufacturing to improve the manufacturing of existing reactor materials, we developed a chemical composition-based machine learning model to predict the printability of any given alloy in laser powder bed fusion (L-PBF) using experimental data from peer-reviewed literature. We defined printability as the ability to avoid defects like cracking, balling, porosity, and lack of fusion, that are caused by thermal stresses (during solidification or liquation), molten pool disintegration into disconnected small beads or lack of heat input respectively. Our models predict the tendency of balling defect formation and porosity percentage for a given composition, under a given set of processing conditions. To predict the likelihood of balling defect, three models: a random forest classifier, a gradient boost regressor and a neural network were trained on a dataset containing both traditional alloys and high entropy alloys. The neural network model showed the highest accuracy of 92.3 % in predicting the balling defect formation. A random forest regressor, gradient boost regressor and neural network were trained and tested on a dataset of various alloys to predict porosity. The random forest regressor showed the best predictions with an R 2 score of 0.97. The models also revealed the relative importance of the input descriptors on defect-formation tendency. Of particular significance was the identification of carbon as an important element in determining the occurrence of balling and percent porosity in alloys like steel, as well as being moderately important to the percentage porosity in other alloys as well as steel. Manganese was also identified as a key descriptor for the percentage of porosity in steel and other alloys. Manganese’s low thermal conductivity and consistent presence in the dataset is the likely cause for its contribution. Carbon’s role is attributable to its relatively high specific heat and high melting temperature. In conclusion, our model serves as a swift, chemistry-based tool to design experiments and find modified compositions better suited for additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Shear localization in metallic materials at high strain rates

Three factors govern adiabatic shear localization: strain hardening (or softening), strain-rate hardening, and thermal softening. It is typically associated with large shear strains (>1), high strain rates (10 3 –10 7 s –1 ), and high temperatures (40–100% of melting point), all of which happen within narrow regions with widths of about 1–200 μm. It is often an undesirable phenomenon, leading to failure, but there are situations where it is desirable, e. g., the generation of machining chips. Here, we review the development of both theoretical and experimental achievements, from the initiation of shear bands to their propagation with emphasis on three aspects: novel experimental techniques, novel materials, and nano/microstructural effects. The principal characteristics of adiabatic shear bands in metallic materials at the nano- and micro-scale are described. Bands that were formerly identified as transformed actually consist of nanocrystalline/ultrafine grains. These grains result from the breakup of the microstructure by a rotational recrystallization process. The evolution of the microstructure inside shear bands and their interactions for hcp, bcc, and fcc alloys, high-entropy alloys, nanocrystalline alloys, and metallic glasses are analyzed mechanistically. In conclusion, the gaps in the field and opportunities for future research are identified. Modern experimental characterization and computational techniques enable a more profound and predictive understanding of adiabatic shear localization and its avoidance in advanced materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Era of entropy: Synthesis, structure, properties, and applications of high-entropy materials

The field of high-entropy materials (HEMs) has emerged as a dynamic area of scientific exploration, driven by the exceptional properties arising from their compositional complexity. Encompassing both high-entropy alloys (HEAs) and high-entropy ceramics (HECs), these materials have garnered significant attention across diverse research domains. From investigations into phase evolution and mechanical characteristics to studies of ionic, electronic, and magnetic behaviors, HEMs demonstrate remarkable potential for a wide array of applications. These range from catalysis and tribology to energy storage and superconductivity. Fundamental research has shed light on crucial phenomena such as configurational entropy, lattice distortion, and sluggish diffusion. These discoveries are paving the way for materials design strategies that enable new functional tunability and resistance to application-specific harsh environments. This burgeoning field promises to revolutionize material design and performance across numerous technological sectors. Here, this special collection between Applied Physics Letters and the Journal of Applied Physics provides a timely overview of the latest research in this area. It highlights the growing interest in understanding the impact of high compositional complexity on conventional structure–process–property–performance relationships in HEMs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Feasibility Studies and Downselection of New Materials and Manufacturing Technologies for Nuclear Applications

This report is intended to present the results of multi-laboratory collaborative studies on the feasibility and downselection of the structural materials that are newly considered for application to future nuclear energy technologies. The Advanced Materials and Manufacturing Techniques (AMMT) program has been implemented to develop cross-cutting technologies in support of a broad range of nuclear reactor technologies and to maintain U.S. leadership in materials and manufacturing technologies for nuclear energy applications. In line with these program objectives, this collaborative studies aim to explore new materials utilizing advanced manufacturing technologies. The FY23 research scope consists of the feasibility studies on new materials and relevant advanced manufacturing technologies, collection of materials properties data and knowledge through experiments and literature survey, and development and application of decision criteria matrix for downselecting candidate materials and manufacturing technologies. The three-laboratory efforts for FY23 have focused on the three new material groups including oxide dispersion strengthened (ODS) materials, refractory composites and alloys, and high entropy alloys (HEAs) investigated, respectively, by Oak Ridge National Laboratory (ORNL) (work package: CT-23OR130406), Los Alamos National Laboratory (LANL) (CT-23LA130403) and Pacific Northwest National Laboratory (PNNL) (CT-23PN130408). The execution of this multi-lab research aimed to provide the AMMT program a merit-based feasibility study identifying an accelerated development path for these materials. A collaborative approach for achieving this goal was to develop a common materials evaluation criteria matrix and apply to all new candidate materials for the evaluation and prioritization of new materials using advanced manufacturing processes. The decision criteria matrix created is a matrix of criteria which a prospective material is scored against. The evaluation criteria are divided into four categories: Application Space, Environmental Compatibility, Physical & Mechanical Properties, and Manufacturability. Materials are given a score from 1−5 for each criterion, with the highest score (5) essentially mean that a material has the most near-term potential for application. Application of the decision criteria matrix will provide guidance to the future research on new materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Rejuvenation as the origin of planar defects in the CrCoNi medium entropy alloy

Abstract High or medium- entropy alloys (HEAs/MEAs) are multi-principal element alloys with equal atomic elemental composition, some of which have shown record-breaking mechanical performance. However, the link between short-range order (SRO) and the exceptional mechanical properties of these alloys has remained elusive. The local destruction of SRO by dislocation glide has been predicted to lead to a rejuvenated state with increased entropy and free energy, creating softer zones within the matrix and planar fault boundaries that enhance the ductility, but this has not been verified. Here, we integrate in situ nanomechanical testing with energy-filtered four-dimensional scanning transmission electron microscopy (4D-STEM) and directly observe the rejuvenation during cyclic mechanical loading in single crystal CrCoNi at room temperature. Surprisingly, stacking faults (SFs) and twin boundaries (TBs) are reversible in initial cycles but become irreversible after a thousand cycles, indicating SF energy reduction and rejuvenation. Molecular dynamics (MD) simulation further reveals that the local breakdown of SRO in the MEA triggers these SF reversibility changes. As a result, the deformation features in HEAs/MEAs remain planar and highly localized to the rejuvenated planes, leading to the superior damage tolerance characteristic in this class of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-throughput ion irradiation of additively manufactured compositionally complex alloys

Several advanced nuclear reactor designs promise efficiency and safety improvements over the current reactor fleet but are limited by the current set of ASME code-qualified materials. Novel alloys including high-entropy alloys (HEAs), and more broadly compositionally complex alloys (CCAs), have shown promising irradiation-tolerance. However, the vast range of alloy compositions adds to an already time-consuming alloy development process. In this study, to accelerate the development of novel alloys for nuclear applications, a high-throughput (HTP) methodology has been employed. Additive manufacturing has been used to produce a compositional array of unary, binary, ternary, and quaternary alloys, including several CCAs, which span the Cr-Fe-Mn-Ni composition space. Additionally, the compositional array was homogenized at 1000°C for 24 hours and each sample was irradiated using 4-MeV Ni2+ ions at room temperature to a peak damage of 50 dpa, as estimated using SRIM, at the University of Wisconsin Ion Beam Laboratory. A custom XY stage was built to accommodate the large compositional array and half of each sample was masked during irradiation enabling both the irradiated and unirradiated properties of each alloy to be characterized side-by-side. Each alloy was characterized using X-ray fluorescence (XRF), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and nanoindentation. CALPHAD simulations spanning the entire Cr-Fe-Mn-Ni composition space at 1000°C were performed to compare predicted equilibrium phases with phases identified experimentally from the unirradiated regions of each alloy. Nanoindentation measurements indicate radiation-induced hardening ranging from ~1-1.5 GPa in each of Cr-Fe-Mn-Ni CCAs, which is relatively insensitive to modest changes in alloy composition and comparable to hardening observed in neutron irradiated Cr-Fe-Mn-Ni CCAs in the literature. Overall, a substantial time savings was realized by employing HTP synthesis, irradiation, and characterization in this study compared to conventional techniques, the implications of which are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High-throughput validation of phase formability and simulation accuracy of Cantor alloys

High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density Functional Theory (DFT) and calculation of phase diagrams (CALPHAD), facilitate screening of phase formability as a function of composition and temperature. However, the integration of computational predictions with experimental validation remains challenging in high-throughput studies. In this work, we introduce a quantitative confidence metric to assess the agreement between predictions and experimental observations, providing a quantitative measure of the confidence of machine learning models trained on either DFT or CALPHAD input in accounting for experimental evidence. The experimental dataset was generated via high-throughput in-situ synchrotron X-ray diffraction on compositionally varied FeNiMnCr alloy libraries, heated from room temperature to ~1000 °C. Agreement between the observed and predicted phases was evaluated using either temperature-independent phase classification or a model that incorporates a temperature-dependent probability of phase formation. This integrated approach demonstrates where strong overall agreement between computation and experiment exists, while also identifying key discrepancies, particularly in FCC/BCC predictions at Mn-rich regions to inform future model refinement.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Predicting phase behavior in high entropy and chemically complex alloys

The interest in high entropy alloys and other metallic compounds with four or more elements at near-equiatomic ratios has drawn attention to the ability to rapidly predict phase behavior of these complex materials, particularly where existing thermodynamic data are lacking. In this paper, we discuss aspects of this from the point of view of predicting without utilizing (or fitting) experimental data. Of particular interest are heuristic approaches that provide prediction of single-phase compositions, more rigorous approaches that tackle the thermodynamics from a more fundamental point of view, and simulation approaches that provide further insight into the behaviors. This paper covers cases of all three of these, in order to examine the strengths and weaknesses of each approach, and to indicate directions where these may be utilized and improved upon. Of particular interest is moving beyond “which composition may form a solid solution,” to recognizing the importance of underlying thermodynamic realities that affect the temperature- and composition-dependent transformations of these materials.

36 MATERIALS SCIENCE↗