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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An extended/generalized phase-field finite element method for crack growth with global-local enrichment

In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.

multiscale↗
DOE OSTI2021

Borderline first-order magnetic phase transition in AlFe 2 B 2

The thermal evolution of lattice parameters coupled with heat capacity data provide insight into tailorable magnetism-structure attributes in the orthorhombic compound AlFe 2 B 2 that was synthesized with and without small additions of gallium. Temperature-dependent X-ray powder diffraction experiments conducted through the magnetic phase transition reveal that the a- and b-parameters of both samples increase with increasing temperature while the c-parameter decreases. While a weak volumetric thermal expansion is noted over a range of temperatures well below and above the magnetic phase transition, anomalous behavior was observed within the phase transition region itself to reveal a magnetostructural phase transition with borderline first-order character in the Ga-modified sample but of more second-order character in the Ga-free sample. It is established that the nearest-neighbor Fe-Fe interatomic distance within the (ab)-plane plays a dominant role in influencing the magneto-functional response of these compounds. The magnetocaloric properties are discussed in the context of temperature-induced changes of the interatomic bonding that are influenced by the hypothesized presence of iron antisite defects in the AlFe 2 B 2 lattice.

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

Microstructural evolution and hardness changes in ion irradiated nickel-based Haynes 282 superalloy

This study investigated the crucial aspects of thermal and irradiation stability in precipitation hardened Haynes 282 Ni-based superalloy. The Haynes 282 Ni-based alloy was irradiated by 8 MeV Ni 3+ ions to assess its resistance to phase instabilities and mechanical property alterations. The mid-range doses (at a depth of ∼1 µm) were 1 and 10 displacements per atom (dpa) at temperatures of 600°C and 750°C. Nanoindentation tests provided insights into bulk equivalent hardness of the irradiated and pristine regions, while scanning transmission electron microscopy (STEM) and energy dispersive X-ray spectroscopy (EDS) were used to examine the microstructural evolution of irradiation-induced defects and γ′ -Ni 3 (Al, Ti) precipitates and defect structure under irradiation. These precipitates, with an average diameter of 29 nm and a number density of 5 x 10 21 /m 3 , acted as robust dispersion strengthening agents with high radiation point defect sink strength. Remarkably, irradiation did not significantly alter the size or number density of the γ′ precipitates, indicating exceptional thermal stability and radiation resistance of these precipitates at the examined conditions. Radiation-induced dislocation loops were observed at 600°C, albeit without a substantial impact on mechanical properties due to the dominance of γ′ precipitates on the overall alloy strength. The superior stability of γ′ precipitates observed in this study contrasts with several previous research findings on Ni-based alloys that reported poor precipitate stability. Plausible reasons for this difference are discussed. Moreover, this work explicitly outlines a physically grounded approach to ensure accurate microstructure-hardness correlations and clarifies the hardening model by addressing common misapplications of superposition in prior studies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Insights into the phase stability window, phase transformation behavior, and anisotropic thermal expansion of rhombohedral bismuth oxide

Rhombohedral bismuth oxide has emerged as a promising SOFC electrolyte material, particularly at low-to-intermediate temperatures. The stability window of this phase was explored using a co-doped system, using yttrium and lanthanum or aluminum, over 7.5–25 % total dopant content and 0.907–1.154 Å weighted average dopant cationic radius. The phase transformation behavior of rhombohedral-rich phase mixtures was also investigated in situ from 360 to 656 °C to assess the effects of minor impurity phases and thermal evolution pathways. Our results reveal that low-dopant, rhombohedral-rich compositions exhibit poor structural stability upon heating. Anisotropic thermal expansion behavior was observed over 450–656 °C, serving as a sensitive indicator of sequential phase changes, including the rhombohedral β2-to-β1 transition (∼450 °C), monoclinic phase formation, and delayed or incomplete formation of the cubic phase (∼ 550 °C). These multiple unfavorable phase transitions compromise the mechanical robustness required for SOFC operation. This study underscores the need for compositional tuning to balance ionic conductivity with thermal phase stability in rhombohedral Bi 2 O 3 -based systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermal Stability of Quasi-1D NbS 3 Nanoribbons and Their Transformation to 2D NbS 2 : Insights from in Situ Electron Microscopy and Spectroscopy

Here in situ electron microscopy imaging and spectroscopy enabled us to study the evolution of quasi-1D NbS 3 -IV nanoribbons with respect to morphology and chemical structure at temperatures between room temperature and 1000 °C. Scanning transmission electron microscopy (STEM) experiments included imaging in the secondary electron, (transmitted) bright field, and high-angle annular dark-field modes while operating in the low kV regime. The results showed that NbS 3 -IV samples transform dramatically from smooth nanoribbons into highly textured configurations featuring polyhedral divots and steps. Similar in situ heating experiments conducted with aberration-corrected STEM revealed that bilayers of NbS 3 -IV chains convert topotactically into aligned 2H-NbS 2 sheets upon loss of sulfur. Atomic resolution imaging, fast Fourier transform analysis, and electron energy loss spectroscopy confirmed these chemical changes, from which we propose an atomistic mechanism for the NbS 3 -IV → 2H-NbS 2 conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enhanced Exciton-to-Trion Conversion by Proton Irradiation of Atomically Thin WS 2

Defect engineering of van der Waals semiconductors has been demonstrated as an effective approach to manipulate the structural and functional characteristics toward dynamic device controls, yet correlations between physical properties with defect evolution remain underexplored. Here, using proton irradiation, we observe an enhanced exciton-to-trion conversion of the atomically thin WS 2 . The altered excitonic states are closely correlated with nanopore induced atomic displacement, W nanoclusters, and zigzag edge terminations, verified by scanning transmission electron microscopy, photoluminescence, and Raman spectroscopy. Density functional theory calculation suggests that nanopores facilitate formation of in-gap states that act as sinks for free electrons to couple with excitons. The ion energy loss simulation predicts a dominating electron ionization effect upon proton irradiation, providing further evidence on band perturbations and nanopore formation without destroying the overall crystallinity. This study provides a route in tuning the excitonic properties of van der Waals semiconductors using an irradiation-based defect engineering approach.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Unlocking superplasticity in medium and high-entropy alloys

Superplasticity, the capacity of materials to sustain extraordinary tensile elongations at elevated temperatures, underpins a range of advanced metal-forming technologies. Conventionally, it is achieved in fine-grained alloys where deformation is dominated by grain-boundary sliding, accommodated by diffusion and dislocation activity. The advent of medium- and high-entropy alloys (M/HEAs), with their high chemical complexity and unconventional phase stability, offers new pathways to superplastic behavior beyond traditional alloy systems. Although investigated only recently, several M/HEAs already exhibit elongations that rival or exceed those of classical superplastic materials, particularly when ultrafine or metastable microstructures are engineered. Here, we review progress in understanding superplastic deformation in M/HEAs, emphasizing the interplay among composition, initial microstructure, thermomechanical processing, and microstructural evolution during high-temperature deformation. We discuss approaches to generating the fine-grained structures necessary for grain-boundary sliding, including severe plastic deformation and tailored heat treatments. We further highlight dynamic phenomena such as phase transformations, evolving grain-boundary chemistry, and deformation-induced grain refinement that can enhance plasticity in these systems. These mechanisms often shift the balance of deformation processes, enabling large elongations even outside classical criteria. Finally, we outline key challenges for application, including cost, scalability, recyclability, and microstructural stability.

klenam, Desmond [University of the Witwatersrand, ↗
DOE OSTI2022

Correlation between oxygen evolution reaction activity and surface compositional evolution in epitaxial La 0.5 Sr 0.5 Ni 1– x Fe x O 3– δ thin films

Water electrolysis can use renewable electricity to produce green hydrogen, a portable fuel and sustainable chemical precursor. Improving electrolyzer efficiency hinges on the activity of the oxygen evolution reaction (OER) catalyst. Earth-abundant, ABO 3 -type perovskite oxides offer great compositional, structural, and electronic tunability, with previous studies showing compositional substitution can increase the OER activity drastically. However, the relationship between the tailored bulk composition and that of the surface, where OER occurs, remains unclear. Here, we study the effects of electrochemical cycling on the OER activity of La 0.5 Sr 0.5 Ni 1– x Fe x O 3– δ ( x = 0–0.5) epitaxial films grown by oxide molecular beam epitaxy as a model Sr-containing perovskite oxide. In this work, electrochemical testing and surface-sensitive spectroscopic analyses show Ni segregation, which is affected by electrochemical history, along with surface amorphization, coupled with changes in OER activity. Our findings highlight the importance of surface composition and electrochemical cycling conditions in understanding OER performance, suggesting common motifs of the active surface with high surface area systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of local structure and stoichiometry on the dynamic behavior of bi-metal interfaces

Molecular dynamics (MD) simulations are performed to investigate the failure behavior of Al/Al, Al/Fe, and Al/AlFe bi-layers under high strain-rate shock loading. Additional simulations are performed to invesigate solely the tensile response of these systems and to isolate the effects of loading history on damage and failure. Specifically, the compression stage of the shock is excluded from the tensile simulations. This study shows that local structure variation, including the introduction of serrations, plays different roles in controlling damage nucleation depending on the specific loading condition. Under shock loading, the stress for void nucleation and the resulting void distribution is insensitive to an interface structure, whereas under pure tensile loading, the opposite is true, even though the strain rate is comparable. The above difference can be explained based on the corresponding change in the total deformation prior to damage nucleation under shock loading, which is missing from the pure tensile loading. Therefore, it is concluded that whether local interface structure matters under high strain-rate loading depends on the specific loading history and the stress state: the local structure variation matters only when it alters the deformation behavior, and subsequently, damage nucleation and evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigating nonlinear magnetohydrodynamics in an optimized, reactor-scale quasi-axisymmetric stellarator

We use the new simulation capabilities of the extended-magnetohydrodynamic (MHD) code, M3D-C1, to investigate the nonlinear MHD properties of a reactor-scale quasisymmetric stellarator equilibrium. Our model captures the self-consistent evolution of the magnetic field, temperature, density, and flow profiles without imposing restrictions on the structure of the first. We include the effects of resistivity using a realistic temperature-dependent Spitzer model, along with a model for heat transport that captures the key physical characteristic, namely, strongly anisotropic diffusion in directions perpendicular and parallel to the magnetic field. We consider a quasi-axisymmetric, finite-pressure equilibrium that was optimized for self-consistent bootstrap current, quasi-symmetry, and energetic particle confinement. Our assessment finds that the equilibrium is highly unstable to interchange-like pressure-driven instabilities near the plasma edge. The initially unstable modes rapidly destabilize other modes in the direction of the N-fold rotational symmetry (toroidal, in this case). For this equilibrium, N = 2, meaning destabilization of a large number of even-numbered toroidal Fourier modes. Thus, field-periodicity is likely to be an important factor in the nonlinear MHD stability characteristics of optimized stellarators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Ansatz-Free Hamiltonian Learning with Heisenberg-Limited Scaling

Learning the unknown interactions that govern a quantum system is crucial for quantum information processing, device benchmarking, and quantum sensing. The problem, known as Hamiltonian learning, is well understood under the assumption that interactions are local, but this assumption may not hold for arbitrary Hamiltonians. Previous methods all require high-order inverse polynomial dependency with precision, unable to surpass the standard quantum limit and reach the gold-standard Heisenberg-limited scaling. Whether Heisenberg-limited Hamiltonian learning is possible without prior assumptions about the interaction structures, a challenge we term ansatz-free Hamiltonian learning , remains an open question. In this work, we present a quantum algorithm to learn arbitrary sparse Hamiltonians without any structure constraints using only black-box queries of the system’s real-time evolution and minimal digital controls to attain Heisenberg-limited scaling in estimation error. Our method is also resilient to state-preparation-and-measurement errors, enhancing its practical feasibility. We numerically demonstrate our ansatz-free protocol for learning physical Hamiltonians and validating analog quantum simulations, benchmarking our performance against the state-of-the-art Heisenberg-limited learning approach. Moreover, we establish a fundamental trade-off between total evolution time and quantum control on learning arbitrary interactions, revealing the intrinsic interplay between controllability and total evolution-time complexity for any learning algorithm. These results pave the way for further exploration into Heisenberg-limited Hamiltonian learning in complex quantum systems under minimal assumptions, potentially enabling new benchmarking and verification protocols.

machine learning↗
DOE OSTI2025

Disentangling the intertwined orders in a magnetic kagome metal

Intertwined orders appear when multiple orders are strongly interacting, and kagome metals have emerged as new platforms to explore exotic phases. FeGe has been found to develop a charge density wave (CDW) order within magnetic phase, suggesting an intricate interplay of the lattice, charge, and spin degrees of freedom. Recently, postgrowth annealing has been proposed to tune the CDW order from long-range to complete suppression, offering a tuning knob for the CDW order. Here, by comparing the electronic structures of FeGe subjected to different annealing conditions and distinct CDW properties, we report spectral evolution associated with the lattice and spin degrees of freedom. We find band evolution linked to a spin density wave (SDW) order present in both samples with and without CDW order, and another evolution connected to the lattice distortions that onset with the long-range CDW order and revert with the SDW order. Our results reveal a rare competitive cooperation of the lattice, spin, and charge in FeGe.

Oh, Ji Seop↗
DOE OSTI2023

Modes and Mechanisms of Pacific Decadal-Scale Variability

The modes of Pacific decadal-scale variability (PDV), traditionally defined as statistical patterns of variance, reflect to first order the ocean's integration (i.e., reddening) of atmospheric forcing that arises from both a shift and a change in strength of the climatological (time-mean) atmospheric circulation. While these patterns concisely describe PDV, they do not distinguish among the key dynamical processes driving the evolution of PDV anomalies, including atmospheric and ocean teleconnections and coupled feedbacks with similar spatial structures that operate on different timescales. In this review, we synthesize past analysis using an empirical dynamical model constructed from monthly ocean surface anomalies drawn from several reanalysis products, showing that the PDV modes of variance result from two fundamental low-frequency dynamical eigenmodes: the North Pacific–central Pacific (NP-CP) and Kuroshio–Oyashio Extension (KOE) modes. Both eigenmodes highlight how two-way tropical–extratropical teleconnection dynamics are the primary mechanisms energizing and synchronizing the basin-scale footprint of PDV. While the NP-CP mode captures interannual- to decadal-scale variability, the KOE mode is linked to the basin-scale expression of PDV on decadal to multidecadal timescales, including contributions from the South Pacific.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An Investigation of Variables Affecting Plutonium Hydriding (20210946DI): Surface Phase Transitions and Reactions

Tusas was originally developed for phase field simulation of solidification (see [33, 6, 32]) and evolution of polycrystalline solid mechanics (see [16]). Tusas is particularly developed for PDEs compatible with structured or unstructured Lagrange (nodal) finite element discretizations and explicit (Euler) or implicit (Euler, Trapezoid, BDF2) temporal discretizations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

TIC 168789840: A Sextuply Eclipsing Sextuple Star System

We report the discovery of a sextuply eclipsing sextuple star system from TESS data, TIC 168789840, also known as TYC 7037-89-1, the first known sextuple system consisting of three eclipsing binaries. The target was observed in Sectors 4 and 5 during Cycle 1, with lightcurves extracted from TESS Full Frame Image data. It was also previously observed by the WASP survey and ASAS-SN. The system consists of three gravitationally bound eclipsing binaries in a hierarchical structure of an inner quadruple system with an outer binary subsystem. Follow-up observations from several different observatories were conducted as a means of determining additional parameters. The system was resolved by speckle interferometry with a 0.″42 separation between the inner quadruple and outer binary, inferring an estimated outer period of ∼2 kyr. It was determined that the fainter of the two resolved components is an 8.217 day eclipsing binary, which orbits the inner quadruple that contains two eclipsing binaries with periods of 1.570 days and 1.306 days. Markov Chain Monte Carlo (MCMC) analysis of the stellar parameters has shown that the three binaries of TIC 168789840 are “triplets,” as each binary is quite similar to the others in terms of mass, radius, and T {sub eff}. As a consequence of its rare composition, structure, and orientation, this object can provide important new insight into the formation, dynamics, and evolution of multiple star systems. Future observations could reveal if the intermediate and outer orbital planes are all aligned with the planes of the three inner eclipsing binaries.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

DCMIP2016: the tropical cyclone test case

This paper describes and analyzes the Reed–Jablonowski (RJ) tropical cyclone (TC) test case used in the 2016 Dynamical Core Model Intercomparison Project (DCMIP2016). This intermediate-complexity test case analyzes the evolution of a weak vortex into a TC in an idealized tropical environment. Reference solutions from nine general circulation models (GCMs) with identical simplified physics parameterization packages that participated in DCMIP2016 are analyzed in this study at 50 km horizontal grid spacing, with five of these models also providing solutions at 25 km grid spacing. Evolution of minimum surface pressure (MSP) and maximum 1 km azimuthally averaged wind speed (MWS), the wind–pressure relationship, radial profiles of wind speed and surface pressure, and wind composites are presented for all participating GCMs at both horizontal grid spacings. While all TCs undergo a similar evolution process, some reach significantly higher intensities than others, ultimately impacting their horizontal and vertical structures. TCs simulated at 25 km grid spacings retain these differences but reach higher intensities and are more compact than their 50 km counterparts. These results indicate that dynamical core choice is an essential factor in GCM development, and future work should be conducted to explore how specific differences within the dynamical core affect TC behavior in GCMs.

Willson, Justin L.↗