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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Measurements of the inert Hugoniot and observation of mechanical ignition in Ni(V) + Al reactive multilayers via x-ray diffraction

This study investigates the inert Hugoniot response, mechanical ignition, and reaction dynamics of Ni(V)+Al multilayers during longitudinal, laser-driven shock compression experiments. Ni(V)+Al multilayers, known for their self-propagating exothermic reactions, were subjected to longitudinal stresses exceeding 50 GPa using the laser shock facility within the Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS). In situ x-ray diffraction (XRD) revealed that Ni(V) and Al were not in equilibrium during compression, with stress discrepancies attributed to twinning, grain structure effects, and/or dislocation density. However, the measured inert Hugoniot closely matched prior experimental and computational studies, confirming the utility of XRD for measuring the equation of state of thin, complex materials. Additionally, reaction was observed at significantly higher stresses than reported previously using laser-launched flyers. This discrepancy suggests a strong influence of externally imposed shear stress on reaction thresholds, which likely arose from deviations in flyer planarity during past experiments. Full reaction of the multilayer occurred within 40 ns after shock-wave passage, evidenced by complete melting of the constituents. Eulerian hydrocode simulations replicated experimental conditions, providing insights into equilibrium dynamics and experimental artifacts. The results highlight how even small shear forces facilitate ignition in Ni(V)+Al multilayers at lower stresses.

Crystallography↗
DOE OSTI2026

AlGaN/GaN Core-Shell Nanofin Diodes on Si Substrates for Vertical GaN Electronics

We demonstrate plasma-assisted MBE selective-area growth of GaN/AlGaN core-shell structures on Si(111) as a path to vertical GaN devices. The selective-area growth enables the full vertical and uniform core-shell fin structures to be realized in a continuous growth without breaking vacuum. TEM images and EDS mapping of the core-shell structures show well-aligned crystal structure and sharp heterointerfaces. Dislocation filtering was observed in STEM imaging of the fin structure. P-N junction diodes fabricated with GaN/AlGaN core-shell structures reveal ideality factors as low as 1.5, and the reverse-bias leakage is consistent with trap-assisted space-charge-limited conduction. While practical challenges exist, including material-related leakage, growth-related challenges and optimization, this demonstration of p-n junction by this method may provide a path to vertical Superjunction device concepts in GaN and related materials.

Xiong, Juncheng [University of Notre Dame, IN (Uni↗
DOE OSTI2024

Formation of hierarchically structured martensites in pure iron with ultrahigh strength and stiffness

Strong steels are primarily fabricated by introducing spatial obstacles (e.g., stacking faults and precipitates) that inhibit dislocation slips under stress to achieve high strength. However, for most low-carbon steels, such obstacles are difficult to form mainly because the martensitic transition is kinetically unfavorable by conventional methods, which precludes the attainment of high-strength materials in these steels with low solute contents. Here, we report an innovative high-pressure preparation of martensitic pure Fe with involving nano-effect, which leads to the formation of ultrastrong bulk iron with exceptionally high yield strength, ultimate strength, and hardness of 2.9 GPa, 3.7 GPa, and 9.0 GPa, respectively, exceeding those of high-speed steels. Such extraordinary mechanical properties are closely attributed to its high-density martensites with unique multiscale hierarchical structures formed due to complex phase transitions under pressure.

Science & Technology - Other Topics↗
DOE OSTI2025

Strong, ductile, and hierarchical hetero-lamellar-structured alloys through microstructural inheritance and refinement

The strength−ductility trade-off exists ubiquitously, especially in brittle intermetallic-containing multiple principal element alloys (MPEAs), where the intermetallic phases often induce premature failure leading to severe ductility reduction. Hierarchical heterogeneities represent a promising microstructural solution to achieve simultaneous strength−ductility enhancement. However, it remains fundamentally challenging to tailor hierarchical heterostructures using conventional methods, which often rely on costly and time-consuming processing. Here, we report a multiscale microstructural inheritance and refinement strategy to process “structural hierarchy precursors” in as-cast heterogeneous Al 0.7 CoCrFeNi MPEAs, which lead directly to a hierarchical hetero-lamellar structure (HLS) after simple rolling and annealing. Interestingly, it takes only 10 min of annealing time, two orders of magnitude less than that required to render the state-of-the-art properties during conventional processing of Al 0.7 CoCrFeNi, for us to achieve record-high strength−ductility combinations via the hierarchical HLS design that sequentially stimulates multiple unusual deformation and reinforcement mechanisms. In particular, the HLS-enabled high hetero-deformation-induced (HDI) internal stress triggers profuse <111>-type dislocations on over five independent slip systems in the supposedly brittle intermetallic phase and activates extensive stacking faults (SFs) and nanotwinning in the adjoining soft phase with a rather high SF energy. These unexpected, dynamically reinforcing hetero-deformation mechanisms across multiple length scales facilitate high sustained HDI strain hardening, along with a salient microcrack-mediated extrinsic ductilization effect, suggesting that the proposed microstructural inheritance and refinement strategy provides an efficient, fast, and low-cost approach to overcome the strength−ductility trade-off in a broad range of structural materials.

Science & Technology - Other Topics↗
DOE OSTI2026

Extended Rice–Thomson analysis and atomistic simulations revealing grain boundary effects on fracture in refractory high-entropy alloys

Significance This work serves to extend the fundamental ductile vs. brittle fracture theory, specifically the Rice–Thomson criterion, by introducing a grain boundary ahead of an initiating crack which propagates at an oblique angle to impinge the boundary. Atomistic fracture simulations on two refractory complex concentrated alloys, the brittle NbMoTaW and the ductile Nb 45 Ta 25 Ti 15 Hf 15 , demonstrate qualitative correspondence with the extended Rice–Thomson criterion and experimental observations. Abstract Understanding how grain boundaries mediate fracture remains a critical challenge in designing ductile, high-performance refractory alloys. Here, we extend the Rice–Thomson criterion to account for the angle between cracks and the impinging grain boundaries (GBs), capturing the competition between intergranular fracture and dislocation-mediated plasticity. Using machine learning interatomic potentials, we performed molecular statics simulations to probe fracture mechanisms in nanocrystalline NbMoTaW and Nb 45 Ta 25 Ti 15 Hf 15 , each with two different grain sizes, revealing trends consistent with experimental observations and the extended Rice model. Comparison with averaged R-curves for bulk samples demonstrates that GBs enhance ductility in Nb 45 Ta 25 Ti 15 Hf 15 in both grain sizes investigated. In contrast, GBs only locally improve fracture resistance in NbMoTaW when cracks are temporarily pinned at GBs inclined at high angles from the crack, but generally promote brittle intergranular fracture. These contrasting behaviors are attributed to differences in GB cohesion, reflecting clear alloying trends that align with ab-initio calculations and trends observed experimentally. Our results bridge classical fracture theory, atomistic simulations, and experimental observations, providing a comprehensive understanding of the fracture mechanisms in nanocrystalline refractory complex concentrated alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Investigation of Ion-Irradiated Beryllium Carbide (Be 2 C) for High-Temperature Nuclear Reactor Moderators

Beryllium carbide (Be 2 C) is an attractive alternative to graphite as a moderator material because of its high melting point, moderating efficiency, and theoretical environmental compatibility in MSRs, FHRs and HTGRs. However, its behavior under neutron irradiation is not yet known. Research on otherwise promising beryllium compounds are restricted because of the toxic nature of the material. For this work, a novel experiment was designed to safely irradiate beryllium-containing samples at The Michigan Ion Beam Laboratory (MIBL). Using this new capability, Be 2 C samples were irradiated with 9 MeV C 3+ ions from 2 dpa to 30 dpa, at temperatures up to 500 °C. Samples were characterized to investigate radiation tolerance. No evidence of phase precipitation, dislocation loops, or amorphization was observed up to 30 dpa, suggesting good radiation tolerance. One sample left in air for ~3 months oxidized slowly and lost structural integrity, while a sample kept in argon did not, suggesting that Be 2 C is not suitable for service in moist environments, but maintains its integrity in dry environments.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Melting and freezing of a skyrmion lattice

We report comprehensive Monte–Carlo studies of the melting of skyrmion lattices (SkL) in systems of small, medium, and large sizes with the number of skyrmions ranging from 10 3 to over 10 5 . Large systems exhibit hysteresis similar to that observed in real experiments on the melting of SkLs. For sufficiently small systems which achieve thermal equilibrium, a fully reversible sharp solid–liquid transition on temperature with no intermediate hexatic phase is observed. A similar behavior is found on changing the magnetic field that provides the control of pressure in the SkL. Here, we find that on heating the melting transition occurs via a formation of grains with different orientations of hexagonal axes. On cooling, the fluctuating grains coalesce into larger clusters until a uniform orientation of hexagonal axes is slowly established. The observed scenario is caused by collective effects involving defects and is more complex than a simple picture of a transition driven by the unbinding and annihilation of dislocation and disclination pairs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Uniaxial tensile mechanical properties from a scratch on ultra-fine grained tungsten

We demonstrate that surface-based mechanical testing can be used to quantify a wide range of mechanical properties determined using traditional uniaxial tension experiments. These include mapping of dynamic stress–strain behaviour, which can be used as a screening tool for uniaxial tensile ductility (uniform elongation), fracture toughness (K C ), which is shown to be in good agreement with reported plane-strain K IC , as well work-hardening exponents (n), activation volumes (V) energies (Q) and strain-rate sensitivity (m) exponents as a function of temperature. Advantages of the surface-based approach are the ability to work with significantly smaller volumes and accommodate processing defects like pores, voids and cracks. These methods are applied to ultra-fine grained tungsten (average grain size of 650 nm), as it is an ideal candidate for alloy development efforts in advanced energy systems. Tungsten is a useful baseline as it exhibits a near-ambient temperature (approx. 200°C) ductile-to-brittle transition temperature (DBTT), enabling validation efforts for the proposed methods, and extraordinary material properties, including the highest melting temperature of any metal and complex temperature and strain-rate dependencies linked to transitions in dislocation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interface, bulk and surface structure of heteroepitaxial altermagnetic α-MnTe films grown on GaAs(111)

Epitaxial MnTe films have recently seen a surge in research into their altermagnetic semiconducting properties. However, those properties may be extremely sensitive to structural and chemical modifications. We report a detailed investigation of the synthesis of the altermagnet α-MnTe on GaAs(111), which reveals the bulk defect structure of this material, the mechanism by which it releases strain from the underlying substrate, and the impact of oxidation on its surface. X-ray diffraction measurements show that α-MnTe layers with thicknesses spanning 45 to 640 nm acquire lattice parameters different from bulk, mostly due to thermal strain caused by the substrate rather than strain from the lattice mismatch. Through high-resolution transmission electron microscopy (TEM) measurement, we then unveil a misfit dislocation array at the interface, revealing the mechanism by which lattice strain is relaxed. TEM also reveals a stacking fault in the bulk, occurring along a glide plane parallel to the interface. The combination of TEM with polarized neutron reflectometry measurements finally reveals the impact of oxidation on the chemistry of the surface of uncapped MnTe. Furthermore, or findings highlight the subtle role of epitaxy in altering the structure of α-MnTe, providing potential opportunities to tune the altermagnetic properties of this material.

Altermagnets↗
DOE OSTI2025

Microscopic changes governing melting anisotropy: Real-time nanosecond x-ray diffraction

To understand the microscopic origins governing melting anisotropy, in-situ x-ray diffraction (XRD) measurements were obtained in aluminum single crystals shocked along $\langle$100$\rangle$ and $\langle$110$\rangle$ to stresses below and above the melting threshold for each orientation. XRD results and analysis for the two orientations showed significant differences in the microstructure prior to the melting threshold stresses, demonstrating the key role of deformation induced microstructure – in addition to temperature and pressure – on the melting transition. As a result, our findings make a strong case for reconsidering theoretical approaches to melting, specifically for dislocation mediated melting, in shock compressed solids.

crystal melting↗
DOE OSTI2026

Pervasive symmetry-lowering nanoscale structural fluctuations in the cuprate La 2−𝑥 ⁢Sr 𝑥 ⁢Cu⁢O 4

The cuprate superconductors are among the most widely studied quantum materials, yet there remain fundamental open questions regarding their electronic properties and the role of structural degrees of freedom. Recent neutron and x-ray scattering measurements uncovered exponential scaling with temperature of the strength of orthorhombic fluctuations in the tetragonal phase of La 2−𝑥⁢ Sr 𝑥 ⁢Cu⁢O 4 and Tl 2 ⁢Ba 2 ⁢Cu⁢O 6+𝛿 , unusual behavior that closely resembles prior results for the emergence of superconducting fluctuations, and that points to a common origin rooted in inherent correlated structural inhomogeneity. Here, in this study, we use neutron and x-ray diffuse scattering to provide further insight into structural fluctuations in La 2−𝑥 ⁢Sr 𝑥 ⁢Cu⁢O 4 . We perform measurements up to temperatures that approach the melting point of the undoped parent compound, and we investigate the effects of in situ in-plane uniaxial elastic stress and plastic deformation. Our neutron scattering results for the parent compound La 2 ⁢Cu⁢O 4 reveal that short-range orthorhombic fluctuations persist to the maximum experimental temperature of nearly 1000 K, i.e., to a significant fraction of the crystallization temperature. At this temperature, the spatial characteristic length extracted from the momentum-space data is still about three lattice constants. The neutron scattering experiment enables quasistatic discrimination and reveals that the response is increasingly dynamic at higher temperatures. We also find that neither compressive elastic stress along the tetragonal [110] direction nor irreversible plastic deformation activating the ⟨100⟩⁢[001] slip system significantly alter the robust orthorhombic fluctuations. Overall, these results support the notion that these fluctuations couple to subtle, underlying inhomogeneity that underpins the cuprate phase diagram. Finally, in La 1.8⁢ Sr 0.2⁢ Cu⁢O 4 , we uncover low-energy structural fluctuations at a nominally forbidden reflection that are distinct from the orthorhombic distortions. While the origin of these fluctuations is not clear, they might be related to the presence of extended defects such as dislocations or stacking faults.

Spieker, R. J. [Univ. of Minnesota, Minneapolis, M↗
DOE OSTI2026

Primary defect production from molecular dynamics simulations of high-energy displacement cascades in NbMoTaW alloys

In this work, we report on large-scale molecular-dynamics (MD) simulations of displacement cascades in equiatomic NbMoTaW alloys at PKA energies ranging from 0.15 to 150 keV. We find defect production to be strongly dependent on recoil energy, scaling sublinearly up to 10 keV, and linearly thereafter. We find the sublinear regime to be defined by low values of surviving Frenkel pairs, typically found as isolated point defects or small defect clusters, while at higher recoil energies dense cascades become more frequent, leading to splitting into subcascades and the production of relatively large prismatic-dislocation loops with ⟨111⟩ and ⟨001⟩ Burgers vectors. These loops immobilize large fractions of defects, leading to a rapid growth of the number of surviving defects in the linear regime. We also anneal post-cascade defect configurations using object-kinetic Monte Carlo (OKMC) simulations to account for intracascade recombination on time scales not accessible to MD simulations. Cascade annealing is strongly temperature dependent, with the OKMC simulations only showing significant recovery at 1000 K but not below. Our results are in general agreement with existing published data for refractory concentrated alloys.

Zhou, Xinran [Lawrence Berkeley National Laborator↗
DOE OSTI2025

Low leakage current in heteroepitaxial Al 0.7 Sc 0.3 N ferroelectric films on Ga N

Wurtzite ( Al , Sc ) N ferroelectrics are attractive for microelectronics applications due to their chemical and structural compatibility with wurtzite semiconductors, such as Ga N and ( Al , Ga ) N . However, the leakage current in epitaxial stacks reported to date should be reduced for reliable device operation. Here, we demonstrate low leakage current in epitaxial Al 0.7 Sc 0.3 N films on Ga N with well-saturated ferroelectric hysteresis loops that are orders of magnitude lower (i.e., 0.07 A cm − 2 ) than previously reported films (1–19 A cm − 2 ) having similar or better structural characteristics. We also show that, for these high-quality epitaxial ( Al , Sc ) N films, structural quality (edge and screw dislocations), as measured by diffraction techniques, is not the dominant contributor to leakage. Instead, the small leakage in our films is limited by thermionic emission across the interfaces, which is distinct from the large leakage due to trap-mediated bulk transport in the previously reported ( Al , Sc ) N films. To support this conclusion, we show that Al 0.7 Sc 0.3 N on lattice-matched In 0.18 Ga 0.82 N buffers with improved structural characteristics but higher interface roughness exhibit increased leakage characteristics. This demonstration of low leakage current in heteroepitaxial ( Al , Sc ) N films and understanding of the importance of interface barrier and surface roughness can guide further efforts toward improving the reliability of wurtzite ferroelectric devices. Published by the American Physical Society 2025

36 MATERIALS SCIENCE↗
DOE OSTI2025

Static and dynamic topological defects in the domain textures in the helical antiferromagnet Ni 2 ⁢CoTeO 6

Real-space Bragg coherent x-ray-diffractive imaging unveils the formation of bubble and stripe antiferromagnetic (AFM) phase domains on the surface of Ni 2 ⁢CoTeO 6 single crystal. The stripe domains exhibit dislocation-type topological defects. The defects typically form as defect-antidefect pairs and can be created or annihilated by temperature changes and local heating. Thermal fluctuations of the AFM domain walls are observed near the Néel temperature. Topological defect pairs dynamically form and disappear in the fluctuating state. These observations provide a real-space perspective on the dynamics of the AFM phase transition in a helical antiferromagnet. Finally, the remarkable tunability of AFM domain walls in a helical antiferromagnet underscores their potential for AFM spintronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low-temperature state in strontium titanate microcrystals using in situ multireflection Bragg coherent x-ray diffraction imaging

Strontium titanate is a classic quantum paraelectric oxide material that has been widely studied in bulk and thin films. It exhibits a well-known cubic-to-tetragonal antiferrodistortive phase transition at 105 K, characterized by the rotation of oxygen octahedra. A possible second phase transition at lower temperature is suppressed by quantum fluctuations, preventing the onset of ferroelectric order. However, recent studies have shown that ferroelectric order can be established at low temperatures by inducing strain and other means. Here, we used in situ multireflection Bragg coherent x-ray diffraction imaging to measure the strain and rotation tensors for two strontium titanate microcrystals at low temperature. We observe strains induced by dislocations and inclusion-like impurities in the microcrystals. Based on radial magnitude plots, these strains increase in magnitude and spread as the temperature decreases. Pearson's correlation heat maps show a structural transition at 50 K, which could possibly be the formation of a low-temperature ferroelectric phase in the presence of strain. We do not observe any change in local strains associated with the tetragonal phase transition at 105 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Phase and contrast moiré signatures in two-dimensional cone beam interferometry

Neutron interferometry has played a distinctive role in fundamental science and characterization of materials. Moiré neutron interferometers are candidate next-generation instruments: they offer microscopy-like magnification of the signal, enabling direct camera recording of interference patterns across the full neutron wavelength spectrum. Here we demonstrate the extension of phase-grating moiré interferometry to two-dimensional geometries. Our fork-dislocation phase gratings reveal phase singularities in the moiré pattern, and we explore orthogonal moiré patterns with two-dimensional phase gratings. Our measurements of phase topologies and gravitationally induced phase shifts are in good agreement with theory. These techniques can be implemented in existing neutron instruments to advance interferometric analyses of emerging materials and precision measurements of fundamental constants. Published by the American Physical Society 2024

Sarenac, D. (ORCID:0000000185753367)↗
DOE OSTI2025

Second harmonic Bessel-Gauss beam shaping with elliptic axicon aberrations

The second harmonic (SH) of an axicon generated Bessel-Gauss beam is created through the nonlinear interaction of photons with a crystal, resulting in the energy doubling of the output photons. In this work, we show experimentally that in addition to frequency doubling, the SH of Bessel-Gauss beams under asymmetric aberrations from an elliptic axicon exhibit intriguing beam formation. Particularly, the central region of the SH beam profile is composed of two central spots of various geometries surrounded by nested ellipses; one of which is the configuration of two central gamma dots with similar radius knotted by nested ellipses for a zeroth-order Bessel-Gauss pump. These SH beams consistently maintain their spatial profile throughout propagation, reminiscing the behavior of screw dislocations in wave patterns. Our numerical simulations produce beam dynamics consistent with that of experiments and further implicate the remarkable interweaving of bright spots with dark vortices. This is especially noticeable when the beams dynamically oscillate along the optical axis, resulting in the genesis of spatially polarized beams with a knotted framework. The insights gained from our study establish a novel paradigm for exploring interactions of Bessel-like beams with vortex dynamics. This, in turn, has the potential to spark innovations in optical applications, fostering new methodologies to harness and manipulate complex light structures. Our experimental findings could spur new methods of generating logical states of light and new opportunities for material processing control. Published by the American Physical Society 2025

Wang, Tianhong (ORCID:0000000169104201)↗
DOE OSTI2025

Atomic-Scale Tracking of Topological Defect Motion and Incommensurate Charge Order Melting

Charge order pervades the phase diagrams of quantum materials where it competes with superconducting and magnetic phases, hosts electronic phase transitions and topological defects, and couples to the lattice generating intricate structural distortions. Incommensurate charge order is readily stabilized in manganese oxides, where it is associated with anomalous electronic and magnetic properties, but its nanoscale structural inhomogeneity complicates precise characterization and understanding of its relationship with competing phases. Leveraging atomic-resolution variable-temperature cryogenic scanning transmission electron microscopy, we characterize the thermal evolution of charge order as it transforms from its ground state in a model manganite system. We find that mobile networks of discommensurations and dislocations generate phase inhomogeneity and induce global incommensurability in an otherwise lattice-locked modulation. Driving the order to melt at high temperatures, the discommensuration density grows, and regions of order locally decouple from the lattice periodicity. Published by the American Physical Society 2025

Schnitzer, Noah (ORCID:0000000210421146)↗