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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 OSTI2025

High Strength and Fracture Resistance of Reduced-Activity W-Ta-Ti-V-Zr High-Entropy Alloy for Fusion Energy Applications

Refractory high-entropy alloys (HEAs) are promising candidates for next-generation nuclear applications, particularly fusion reactors, due to their excellent high-temperature mechanical properties and irradiation resistance. Here, the microstructure and mechanical behavior were investigated for an equimolar WTaTiVZr HEA, designed from a palette of low-activation elements. The as-cast alloy exhibited a dendritic microstructure composed of W-Ta rich dendrites and Zr-Ti-V rich inter-dendritic regions, both possessing a body-centered cubic (BCC) crystal structure. Room temperature bulk compression tests showed ultra-high strength of around 1.6 GPa and plastic strain ~6%, with fracture surfaces showing cleavage facets. The alloy also demonstrated excellent high-temperature strength of ~650 MPa at 500 °C. Scratch-based fracture toughness was ~38 MPa√m for the as-cast WTaTiVZr HEA compared to ~25 MPa√m for commercially used pure tungsten. This higher value of fracture toughness indicates superior damage tolerance relative to commercially used pure tungsten. These results highlight the alloy’s potential as a low-activation structural material for high-temperature plasma-facing components (PFCs) in fusion reactors.

Physics↗
DOE OSTI2023

Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

The rapid evolution in materials science has resulted in a significant interest in high-entropy alloys (HEAs) for their unique properties. This study focuses on understanding both quaternary and quinary body-centered cubic (BCC) of 12 refractory-based HEAs, and on analysis of their electronic structures, lattice distortions, mechanical, and thermal properties. A comprehensive assessment is undertaken by means of density functional theory (DFT)-based first principles calculations. It is well known that multiple constituents lead to notable lattice distortions, especially in quinary HEAs. This distortion, in turn, has significant implications on the electronic structure that ultimately affect mechanical and thermal behaviors of these alloys such as ductility, lattice thermal conductivity, and toughness. Our in-depth analysis of their electronic structures revealed the role of valence electron concentration and its correlation with bond order and mechanical properties. Local lattice distortion (LD) was investigated for these 12 HEA models. M1 (WTiVZrHf), M7 (TiZrHfW), and M12 (TiZrHfVNb) have the highest LD whereas the models M3 (MoTaTiV), M5 (WTaCrV), M6 (MoNbTaW), and M9 (NbTaTiV) have the less LD. Furthermore, we investigated the thermal properties focusing on Debye temperature (ΘD), thermal conductivity (κ), Grüneisen parameter (γα), and dominant phonon wavelength (λdom). The NbTaTiV(M9) and TiVNbHf(M10) models have significantly reduced lattice thermal conductivities (κL). This reduction is due to the mass increase and strain fluctuations, which in turn signify lattice distortion. The findings not only provide an understanding of these promising materials but also offer guidance for the design of next-generation HEAs with properties tailored for potential specific applications.

Materials Science↗
DOE OSTI2024

Effect of Part Size, Displacement Rate, and Aging on Compressive Properties of Elastomeric Parts of Different Unit Cell Topologies Formed by Vat Photopolymerization Additive Manufacturing

Due to its ability to achieve geometric complexity at high resolution and low length scales, additive manufacturing (AM) has increasingly been used for fabricating cellular structures (e.g., foams and lattices) for a variety of applications. Specifically, elastomeric cellular structures offer tunability of compliance as well as energy absorption and dissipation characteristics. However, there are limited data available on compression properties for printed elastomeric cellular structures of different designs and testing parameters. In this work, the authors evaluate how unit cell topology, part size, the rate of compression, and aging affect the compressive response of polyurethane-based simple cubic, body-centered, and gyroid structures formed by vat photopolymerization AM. Finite element simulations incorporating hyperelastic and viscoelastic models were used to describe the data, and the simulated results compared well with the experimental data. Of the designs tested, only the parts with the body-centered unit cell exhibited differences in stress–strain responses at different part sizes. Of the compression rates tested, the highest displacement rate (1000 mm/min) often caused stiffer compressive behavior, indicating deviation from the quasi-static assumption and approaching the intermediate rate response. The cellular structures did not change in compression properties across five weeks of aging time, which is desirable for cushioning applications. This work advances knowledge on the structure–property relationships of printed elastomeric cellular materials, which will enable more predictable compressive properties that can be traced to specific unit cell designs.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Magnetic phases in lunar fines - Metallic Fe or ferric oxides.

The ferromagnetic resonance observed for the Apollo 11 and 12 lunar fines is characterized by an asymmetric lineshape with a narrower appearance on the high field side. This asymmetry together with an anisotropy energy which varies from +640 to +500 G over the temperature range of 80 to 298 K indicate that the ferromagnetic resonance arises from metallic Fe having the body-centered cubic structure and not from hematite, magnetite or other Fe(3+) ions in magnetite-like phases. The g-value, the lineshape asymmetry, and the temperature dependence of the linewidth for the Apollo 14 and 15 fines as reported by other workers are found to be essentially similar to those observed for the Apollo 11 and 12 fines.

Tsay, F.-D.↗
NASA NTRS1973

Metallic Fe phases in Apollo 16 fines - Their origin and characteristics as revealed by electron spin resonance studies

The intense electron spin resonance (ESR) signals detected in the Apollo 16 fines from three sites (61141,4, Station 1; 64501,22, South Ray Crater; 67601,20, North Ray Crater) are found to be essentially similar in g-value, in lineshape asymmetry and in temperature dependence to those previously observed for the Apollo 11-15 fines. On the basis of these similarities, it is concluded that these ESR signals like those detected in the Apollo 11-15 fines are principally ferromagnetic in nature arising from metallic Fe phases having the body-centered cubic structure, and not from hematite, magnetite, or any other ferric oxides. It is shown that a quantitative correlation exists between the ESR linewidth observed for the Apollo 11-16 fines and their average Ni contents in the metallic Fe phases as determined by other means. A common source of meteoritic origin is indicated for the metallic Fe phases of these samples.

Tsay, F.-D.↗
NASA NTRS1989

The effects of surface films on mechanical behavior of B2 ordered intermetallic alloys

Surface films deposited on body-centered cubic metals can greatly reduce the yield and flow stresses and increase the ductility at low homologous temperatures. This softening process is associated with the ability of the film-substrate interface to generate large populations of mobile edge dislocations. This phenomenon is extended to B2 ordered intermetallic alloys, which display many deformation characteristics of bcc metals. Single crystal NiAl coated with thermally formed oxide films and polycrystalline FeAl with electrochemically formed Fe-Al-O films display film softening at and below room temperature. The extent of film softening is shown to depend on many factors, including crystal orientation, deformation temperature, operative slip systems, film thickness, film adherence, and film and substrate properties.

Noebe, R. D.↗
DOE OSTI2025

Development of Innovative Non-Concentrated Alloy (NCA) Fuel Cladding for Advanced Nuclear Reactors

As the nuclear energy sector advances toward next-generation reactors, the need for high-performance fuel cladding materials has become increasingly urgent. Traditional alloys like zirconium and stainless steel are reaching their performance limits under higher temperatures, more corrosive coolants, and extended irradiation. This report presents the development of a new class of fuel cladding materials based on Non-Concentrated Alloys (NCAs) ? multi-element systems designed to deliver enhanced mechanical strength, corrosion resistance, and radiation tolerance. Through a combination of computational modeling (Computer Coupling of Phase Diagrams and Thermochemistry: CALPHAD), simulation-guided alloy selection, and experimental fabrication via arc melting and spark plasma sintering (SPS), three strategic alloy design paths were explored: (1) FeCrAl-based NCAs, (2) refractory-lean neutron-efficient alloys, and (3) equimolar high-entropy compositions. Microstructural analysis confirmed the formation of stable body-centered cubic BCC_A2 phases, while mechanical testing demonstrated hardness values significantly exceeding those of conventional cladding materials. The results highlight the tunability of NCA systems and their potential for balancing strength and ductility ? a critical consideration for in-reactor performance. Looking forward, future work will focus on thermomechanical optimization, CALPHAD refinement, and benchmarking against industry standards to enable scalable deployment. This work not only advances the science of nuclear materials but also supports broader goals in nuclear safety, performance, and nuclear energy innovation.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

The role of stacking fault tetrahedra on void swelling in irradiated copper

Abstract A long-standing and critical issue in the field of irradiated structural materials is that void swelling is significantly higher in face-centered cubic-structured (fcc) materials (1% dpa −1 ) as compared to that of body-centered cubic-structured (bcc) materials (0.2% dpa −1 ). Despite extensive research in this area, the underlying mechanism of the difference in swelling resistance between these two types of materials is not yet fully understood. Here, by combining atomistic simulations and STEM imaging, we find stacking fault tetrahedra (SFTs) are the primary cause of the high swelling rate in pure fcc copper. We reveal that SFTs in fcc copper are not neutral sinks, different from the conventional knowledge. On the contrary, they are highly biased compared to other types of sinks because of the SFT-point defect interaction mechanism. SFTs show strong absorption of mobile self-interstitial atoms (SIAs) from the faces and vertices, and weak absorption of mobile vacancies from the edges. We compare the predicted swelling rates with experimental findings under varying conditions, demonstrating the distinct contributions of each type of sink. These findings will contribute to understanding the swelling of irradiated structural materials, which may facilitate the design of materials with high swelling resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quasiaperiodic grain boundary phases of Σ⁢5 tilt grain boundaries in refractory metals

We report ground-state structures and phase transitions in Σ⁢5⁢[001] tilt grain boundaries (GBs) in body-centered-cubic (bcc) refractory metals Nb, Ta, Mo, and W. Σ⁢5 tilt GBs have been extensively investigated over the past several decades, with their ground-state structure—composed of kite-shaped structural units—previously thought to be well understood. By performing a rigorous GB structure search that optimizes the number of atoms in the boundary core, we predict different quasiaperiodic “split kite” phases analogous to those previously found in GBs in face-centered-cubic metals. Furthermore, our results suggest that complex aperiodic phases of GBs appear to be a general phenomenon, as validated through density functional theory calculations. Moreover, the atoms in the split kite phase demonstrate distinct collective diffusion dynamics. Phase-contrast image simulations of split kites show better agreement with experimental observations, offering an alternative explanation for previous microscopy results and motivating future atomically resolved imaging of the GB structure.

Body-centered cubic↗
DOE OSTI2024

Ab initio description of bcc iron with correlation matrix renormalization theory

We applied the ab initio spin-polarized correlation matrix renormalization theory to the ferromagnetic state of the bulk bcc iron. We showed that it was capable of reproducing the equilibrium physical properties and the pressure-volume curve in good comparison with experiments. We then focused on the analysis of its local electronic correlations. By exploiting different local fluctuation-related physical quantities as measures of electronic correlation within target orbits, we elucidated the different roles of t 2g and e g states in both spin channels and presented compelling evidence to showcase this distinction in their electronic correlation.

3-dimensional systems↗
DOE OSTI2023

Real-time characterization of dislocation slip and twinning of shock-compressed molybdenum single crystals

Characterizing the fundamental micromechanisms activated during plastic deformation is critical to explain the macroscopic shock response of materials and develop accurate material models. In this paper, we investigate the orientation dependence, and the mediated slip and twin systems on [100] and [111] bcc molybdenum single crystals shock compressed up to 18 GPa with real-time Laue x-ray diffraction measurements. We report that dislocation slip along the {110} < 111 > and {112} < 111 > systems is the governing deformation mechanism during compression with negligible anisotropy observed at the Hugoniot state. Here, we provide real-time evidence that molybdenum undergoes deformation twinning along {11¯2} < 111 > during shock release.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal plasticity finite element simulation of lattice rotation and x-ray diffraction during laser shock compression of tantalum

Here we present a crystal plasticity model tailored for high-pressure, high-strain-rate conditions that uses a multiscale treatment of dislocation-based slip kinetics. We use this model to analyze the pronounced plasticity-induced lattice rotations observed in shock-compressed polycrystalline tantalum via in situ x-ray diffraction. By making direct comparisons between experimentally measured and simulated texture evolution, we can explain how the details of the underlying slip kinetics control the degree of lattice rotation that ensues. Specifically, we show that only the highly nonlinear kinetics caused by dislocation nucleation can explain the magnitude of the rotation observed under shock compression. We demonstrate a good fit between our crystal plasticity model and x-ray diffraction data and exploit the data to quantify the dislocation nucleation rates that are otherwise poorly constrained by experiment in the dynamic compression regime.

36 MATERIALS SCIENCE↗
NASA NTRS2024

Scalability in SLA lattice through lattice orientation and hybrid frame and plate architectures

Lightweighting has been a key goal for engineers and designers, with lattice structures widely explored as the building blocks for structural components. Cellular structure-inspired lattice truss frame designs made of struts, have been extensively studied. All plate-based lattice designs have superior mechanical performance. Limits in scalability occur from formation of closed pockets limiting uv curing in processes like stereolithography (SLA). We examine hybrid frame and plate body-centered cubic-simply cubic (BCC-SC) lattices under compression. Unit cells and scaled up lattice exhibit an increase in yield stress and modulus with the addition of plates. The loading direction on the hybrid frame and plate unit cells affected the magnitude of improvement. Simulations and measurements indicated that the optimal lightweight lattice was determined to be when two plates were placed opposite each other with plates buttressing the struts, inhibiting buckling of the struts aligned with the loading direction. This lattice resulted in 63% improvement in specific modulus, a 137% improvement in specific yield point, and a 360% improvement in specific energy absorption (SEA) and the scaled up 4 × 4 × 4 scaled-up structures, showed a 107%, 148%, and 297% in specific modulus, specific yield point, and SEA, respectively A combined stretching-bending behavior was identified in optimal orientations reflecting the delayed buckling mechanism paired to a rising stress-strain curve past the elastic yield indicating bending resistance. The mass moment of inertia was found to be a key parameter correlating optimum orientation for the same number of plates added to the BCC-SC frame.

Mahan Ghosh↗
DOE OSTI2023

Prediction and Control of Atomic Ordering in Electrodeposited Binary Alloy Films: Direct Synthesis of L10 Magnetic Phases

Permanent magnet materials are essential components in renewable energy technology, underlying, electric vehicles, hybrids, wind turbines and more. Today commercial permanent magnets based on Nd-Fe-B exhibit an energy product of ~ 400 kJ/m 3 , capable to run wind turbines efficiently. Unfortunately, the supplies of rare-earth elements are centralized, and their availability may see volatility over time. This state of affairs stimulates the search for the search for rare-earth-free permanent magnetic materials. The L1 0 crystal structure underlines an important class of chemical ordered alloys that exhibit uniaxial magnetocrystalline anisotropy. This material has been considered an excellent candidate for rare-earth-free permanent magnets. In this program, a series of systematic experiments were performed and analysed in order to understand the effect of each. In order to synthesize L 10-Fe-Ni, one has to circumvent the sluggish kinetic and the limited driving force resulted from the low order-disorder temperature (~320°C) of the system. A strategy was found to trigger a martensitic transformation from the FCC phase to one of the non-cubic phases by high-strain methods. The body-centered tetragonal Fe-Ni obtained by this strategy was considered as a precursor of L10 Fe-Ni. The formation of BCT Fe-Ni via a displacive process was also implemented at the nanoscale by using tailored AuNi@FeNi core@shell.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Salt-Induced Polymorphs Observed in Colloidal Single Crystals

Polymorphs are solid materials with the same chemical composition but different crystallographic structures. A unique aspect of polymorphs is that they exhibit different physical properties, such as solubility, melting point, density, color, hardness, and bioavailability. Here, we synthesized polymorphs of colloidal crystals engineered with DNA by slow-cooling gold nanoparticle-core programmable atom equivalents (PAEs, particles with DNA sequences that control their bonding characteristics) under salt concentrations ranging from 0.5 to 4 M NaCl. This approach yielded a diverse set of single-crystalline phases with cubic, tetragonal, and hexagonal lattice symmetries. The structural transitions observed here arise solely from the modulation of interparticle repulsion via ionic strength and thermal processing. Notably, in certain cases, we observed diffusionless phase transformations, wherein the superlattices evolve from cubic to lower-symmetry tetragonal lattices. By tuning the thermal stability and salt concentration, we captured intermediate, metastable body-centered tetragonal structures during the slow-cool process, indicating that subtle changes in free energy can direct crystallization to low-symmetry phases. In conclusion, this study demonstrates that thermal and ionic parameters can be tuned to access and stabilize colloidal crystal polymorphs with emergent structures and interesting functional properties.

Colloidal crystallization↗
NASA NTRS1979

A structural analysis of small vapor-deposited 'multiply twinned' gold particles

High resolution selected zone dark field, Bragg reflection imaging and weak beam dark field techniques of transmission electron microscopy were used to determine the structure of small gold particles vapor deposited on NaCl substrates. Attention was focused on the analysis of those particles in the 50-150 A range that have pentagonal or hexagonal bright field profiles. These particles have been previously described as multiply twinned crystallites composed of face-centered cubic tetrahedra. The experimental evidence of the present studies can be interpreted on the assumption that the particle structure is a regular icosahedron or decahedron for the hexagonal or the pentagonal particles respectively. The icosahedron is a multiply twinned rhombohedral crystal and the decahedron is a multiply twinned body-centered orthorhombic crystal, each of which constitutes a slight distortion from the face-centered cubic structure.

Yang, C. Y.↗
DOE OSTI2026

Equation of state for Hf, Ta, W, Re, Os, Ir, Pt, and Au to multi-terapascal pressures from density-functional theory

We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗