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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dust supply to close binary systems

Binary systems can be born surrounded by circumbinary discs. The gaseous disc around either of the two stellar companions can have its life extended by the supply of mass arriving from the circumbinary disc. The objective of this study is to investigate the gravitational interactions exerted by a compact and eccentric binary system on the circumbinary and circumprimary discs, and the resulting transport of gas and solids between the disc components. We assume that the gas in the system behaves as a fluid, and we model its evolution by means of high-resolution hydrodynamical simulations. Dust grains are modelled as Lagrangian particles that interact with the gas and the stars. Our models indicate that significant fluxes of gas and dust proceed from the circumbinary disc towards the circumprimary disc. For the applied system parameters, grains of certain sizes are segregated outside the tidal gap generated by the stars. Consequently, the size distribution of the transported dust is not continuous, but presents a gap in the millimetre size range. In close binaries, the lifetime of an isolated circumprimary disc is found to be short, ~10 5 years, because of its low mass. However, because of the influx of gas from beyond the tidal gap, the disc around the primary star can survive much longer, ~10 6 years, as long as gas accretion from the circumbinary disc continues. The supply of solids and the extended lifetime of a circumbinary disc also aids in the possible formation of giant planets. Compared to close binary systems without a circumbinary disc, we expect a higher frequency of singleplanet or multiple-planet systems. Additionally, a planetesimal or debris belt can form in the proximity of the truncation radius of the circumprimary disc and/or around the location of the exterior edge of the tidal gap.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Explaining Nonmerger Gamma-Ray Bursts and Broad-lined Supernovae with Close Binary Progenitors with Black Hole Central Engines

For over 25 yr, the origin of long-duration gamma-ray bursts (lGRBs) has been linked to the collapse of rotating massive stars. However, we have yet to pinpoint the stellar progenitor powering these transients. Moreover, the dominant engine powering the explosions remains open to debate. Observations of both lGRBs, supernovae associated with these GRBs, such as broad-line (BL) stripped-envelope (type Ic) supernovae (hereafter, Ic-BL), supernovae (SNe), and perhaps superluminous SNe, fast blue optical transients, and fast x-ray transients, may provide clues to both engines and progenitors. In this paper, we conduct a detailed study of the tight-binary formation scenario for lGRBs, comparing this scenario to other leading progenitor models. Combining this progenitor scenario with different lGRB engines, we can compare to existing data and make predictions for future observational tests. We find that the combination of the tight-binary progenitor scenario with the black hole accretion disk engine can explain lGRBs, low-luminosity GRBs, ultra-long GRBs, and Ic-BL. We discuss the various progenitor properties required for these different subclasses and note such systems would be future gravitational-wave merger sources. We show that the current literature on other progenitor-engine scenarios cannot explain all of these transient classes with a single origin, motivating additional work. We find that the tight-binary progenitor with a magnetar engine is excluded by existing observations. The observations can be used to constrain the properties of stellar evolution, the nature of the GRB, and the associated SN engines in lGRBs and Ic-BL. We discuss the future observations needed to constrain our understanding of these rare, but powerful, explosions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Gas and dust dynamics in γ Cephei-type disks

Context. Giant planets are observed orbiting the primary stars of close binary systems. Such planets may have formed in compact circumprimary disks, which once surrounded these stars, under conditions much different than those encountered around single stars. Aims. In order to quantify the effects of the strong gravitational perturbations exerted on circumprimary disk material, the three-dimensional (3D) dynamics of gas and dust in orbit around the primary star of a compact and eccentric binary system was modeled by applying the stellar and orbital parameters of γ Cephei, a well-known system that can be representative of a class of close binaries. Methods. Circumprimary gas was approximated as an Eulerian viscous and compressible fluid and modeled by means of 3D hydrodynamical simulations, assuming locally isothermal conditions in the medium around the primary star. Dust grains were modeled as Lagrangean particles, subjected to gravity and aerodynamic drag forces. Models that include a giant planet were also considered. Results. Models indicate that spiral density waves excited around pericenter passage propagate toward the inner boundary of the disk, through at least a few pressure scale-heights from the mid-plane, inducing radial and vertical mixing in the gas. However, perturbations imparted to gas, both in terms of eccentricity and precession, are far weaker than previously estimated by two-dimensional (2D) simulations. Models predict small eccentricities, ≲0.03, and slow retrograde precession. The addition of a giant planet does not change the low eccentricity state of the disk. The parameters applied to the disk would lead to the formation of a massive planet, many times the mass of Jupiter, in agreement with some observations. Micron to mm-size dust grains are well coupled to the gas, resulting in similar dynamics and statistically similar distributions of orbital elements. The planet only affects the dust distributions locally. In agreement with outcomes of recent 2D models, the lifetime of an isolated circumprimary disk would be brief, ~10 5 years, because of its compact nature, requiring a long-term external supply of mass to allow for the in situ formation of a giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Predicting the Galactic population of free-floating planets from realistic initial conditions

ABSTRACT We present the first prediction for the mass distribution function of Galactic free-floating planets (FFPs) that aims to accurately include the relative contributions of multiple formation pathways and stellar populations. We derive our predicted distribution from dedicated simulations of planet birth, growth, migration, and ejection around circumbinary systems and extend these results to also include the contributions from single and wide binary systems. Our resulting FFP mass distribution shows several distinct features, including a strong peak at ${\sim} 8\, {\rm M}_{\oplus }$ arising from the transition between pebble and gas accretion regimes and a trough at ${\sim} 1\, {\rm M}_{\oplus }$ due to the shift in the dominant ejection process from planet–planet scattering to ejection through interactions with stars in circumbinary systems. We find that interactions with the central binary in close circumbinary systems are likely the dominant progenitor for FFPs more massive than Earth, leading to a steep power-law dependence in mass that agrees well with existing observations. In contrast, we find planet–planet scattering events in single and wide binary systems likely produce the majority of planets at Mars mass and below, resulting in a shallower power-law dependence. Our results suggest that existing extrapolations into the sub-terrestrial mass range may significantly overestimate the true FFP abundance. The features we predict in the mass distribution of FFPs will be detectable by upcoming space-based microlensing surveys and, if observed, will provide key insight into the origins of FFPs and the environments in which they form.

Coleman, Gavin A. L. (ORCID:0000000151118963)↗
DOE OSTI2024

Hydrodynamic simulations of white dwarf–white dwarf mergers and the origin of R Coronae Borealis stars

We study the properties of double white dwarf (DWD) mergers by performing hydrodynamic simulations using the new and improved adaptive mesh refinement code OCTO-TIGER. We follow the orbital evolution of DWD systems of mass ratio $q=0.7$ for tens of orbits until and after the merger to investigate them as a possible origin for R Coronae Borealis (RCB) type stars. We reproduce previous results, finding that during the merger, the helium WD donor star is tidally disrupted within 20–80 min since the beginning of the simulation onto the accretor carbon–oxygen WD, creating a high temperature shell around the accretor. We investigate the possible helium burning in this shell and the merged object’s general structure. Specifically, we are interested in the amount of oxygen-16 dredged-up from the accretor to the hot shell and the amount of oxygen-18 produced. This is critical as the discovery of very low oxygen-16 to oxygen-18 ratios in RCB stars pointed out the merger scenario as a favourable explanation for their origin. A small amount of hydrogen in the donor may help keep the oxygen-16 to oxygen-18 ratios within observational bounds, even if moderate dredge-up from the accretor occurs. In addition, we perform a resolution study to reconcile the difference found in the amount of oxygen-16 dredge-up between smoothed-particle hydrodynamics and grid-based simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Visualizing the mass transfer flow in direct-impact accretion

We use a variety of visualization techniques to display the interior and surface flows in a double white dwarf binary undergoing direct-impact mass transfer and evolving dynamically to a merger. The structure of the flow can be interpreted in terms of standard dynamical, cyclostrophic, and geostrophic arguments. We describe and showcase some visualization and analysis techniques of potential interest for astrophysical hydrodynamics. In the context of R Coronae Borealis stars, we find that mixing of accretor material with donor material at the shear layer between the fast accretion belt and the slower rotating accretor body will always result in some dredge-up. We also discuss briefly some potential applications to other types of binaries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Tuning Shinkarev’s Bicycle: Separating the Parallel Cycles of Photosystem II Using Empirical Wavelet Transform

The oxygen-evolving complex (OEC) of Photosystem II (PSII) catalyzes light-driven water oxidation, a process necessary to sustain Earth’s atmospheric oxygen. Oxygen yields measured during single-turnover flash sequences exhibit period-four oscillations, which form the basis of the Joliot–Kok (S-state) model. However, when the oscillations of other processes contribute to the measured oxygen yield, fitting methods can conflate these signals and distort estimates of inefficiencies and initial S-state populations. To address this, we applied the empirical wavelet transform (EWT) as a model-independent method to separate overlapping oscillators and capture damping dynamics that are not well represented in Fourier analysis. We tested this framework on polarographic flash-oxygen traces from both our Synechocystis sp. PCC 6803 thylakoid membrane preparations and archival datasets on Chlorella and isolated chloroplasts. EWT consistently resolves the expected period-four component alongside a distinct binary oscillation. Simulations suggest that fitting this isolated period-four signal recovers VZAD parameters more accurately than analysis of raw traces, yielding different estimates for S-state distributions and transition probabilities. Notably, this binary oscillation aligns closely with semiquinone dynamics predicted solely from period-four fit parameters. These findings indicate that EWT can effectively distinguish complex signals in oxygen evolution, offering a framework potentially applicable to other spectroscopic probes of the S-state cycle.

Ferrari, Nicholas [Louisiana State Univ., Baton Ro↗
DOE OSTI2025

Chlorine and potassium enrichment in the Cassiopeia A supernova remnant

The elements in the Universe are synthesized primarily in stars and supernovae, where nuclear fusion favours the production of even-Z elements. In contrast, odd-Z elements are less abundant and their yields are highly dependent on detailed stellar physics, making theoretical predictions of their cosmic abundance uncertain. In particular, the origin of odd-Z elements such as phosphorus (P), chlorine (Cl) and potassium (K), which are important for planet formation and life, is poorly understood. While the abundances of these elements in Milky Way stars are close to solar values, supernova explosion models systematically underestimate their production by up to an order of magnitude, indicating that key mechanisms for odd-Z nucleosynthesis are currently missing from theoretical models. Here we report the observation of P, Cl and K in the Cassiopeia A supernova remnant using high-resolution X-ray spectroscopy with X-Ray Imaging and Spectroscopy Mission data, with the detection of K at above the 6σ level being the most significant finding. Supernova explosion models of normal massive stars cannot explain the element abundance pattern, especially the high abundances of Cl and K, while models that include stellar rotation, binary interactions or shell mergers agree closely with the observations. Our observations suggest that such stellar activity plays an important role in supplying these elements to the Universe.

Astronomy and AstroPhysics↗
DOE OSTI2026

Optimisation of the Kaplan hydropower system via PID 2 and digital twin

Here, this paper proposes a proportional–integral-double–derivative (PID 2 ) optimisation method for the Kaplan hydropower system by building a digital twin. The study first uses one multilayer perceptron (MLP) to model the hydroturbine dynamic and then adopts three connected MLPs to model the generator dynamic, both in an open-loop fashion. Inspired by stochastic distribution control (SDC) theory, we regard the training of the turbine's neural network model as a process control problem, and we propose minimising entropy loss to update the network parameters. The next step is to build the digital twin by connecting the neural network models with a PID 2 controller and a lead-lag exciter and run the whole model in a closed-loop fashion. After that, a binary search approach is applied to optimise the PID 2 parameters based on the obtained digital twin model. The simulation results show that the proposed method can reduce the mean square tracking error by more than 90%. Furthermore, the method is extended to jointly optimise the PID 2 controller and excitation system gains through multiobjective optimisation, leveraging Pareto frontier analysis to balance active power and voltage tracking performance. Simulation results confirm the effectiveness of the proposed method, achieving a 83.46% reduction in relative mean square error of active power, a 47.13% reduction in terminal voltage tracking error, and an 82.78% improvement in the overall scalarized objective.

Hydropower system↗
DOE OSTI2024

Runaway Eccentricity Growth: A Pathway for Binary Black Hole Mergers in AGN Disks

Binary black holes (BBHs) embedded within the accretion disks that fuel active galactic nuclei (AGN) are promising progenitors for the source of gravitational wave (GW) events detected by LIGO/VIRGO. Several recent studies have shown that when these binaries form, they are likely to be highly eccentric and retrograde. However, many uncertainties remain concerning the orbital evolution of these binaries as they either inspiral toward merger or disassociate. Previous hydrodynamical simulations exploring their orbital evolution have been predominantly two-dimensional or have been restricted to binaries on nearly circular orbits. We present the first high-resolution, three-dimensional local shearing-box simulations of both prograde and retrograde eccentric BBHs embedded in AGN disks. We find that retrograde binaries shrink several times faster than their prograde counterparts and exhibit significant orbital eccentricity growth, the rate of which monotonically increases with binary eccentricity. Our results suggest that retrograde binaries may experience runaway orbital eccentricity growth, which may bring them close enough together at pericenter for GW emission to drive them to coalescence. Although their eccentricity is damped, prograde binaries shrink much faster than their orbital eccentricity decays, suggesting they should remain modestly eccentric as they contract toward merger. Finally, binary precession driven by the AGN disk may dominate over precession induced by the supermassive black hole depending on the binary accretion rate and its location in the AGN disk, which can subdue the evection resonance and von Ziepel–Lidov–Kozai cycles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Using the COSMIC Population Synthesis Code to Investigate How Metallicity Affects the Rates of Interacting Binaries

We use COSMIC, a galaxy population synthesis code, to investigate how metallicity affects the rate of formation of massive stars with a closely orbiting compact object companion. Metallicity—a crucial component to stellar evolution and binary system formation—can affect how and when these systems form. We present the formation time of these systems at different metallicities, and the anti-correlation the rates have with metallicity. In particular, these systems occur about 10 times more frequently at metallicities between Z = 2 × 10 −4 and 2 × 10 −3 , compared to those between Z = 2 × 10 −3 and 2 × 10 −2 . This work serves as a prerequisite to predicting global rates of these systems as a function of redshift, ultimately giving crucial insight into our understanding of the progenitors of long gamma-ray bursts and their evolution over cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Reactive flash sintering and characterization of bulk high entropy nitrides

Over the past decade, numerous high-entropy ceramics have been synthesized, often displaying attractive properties. However, the study on facile preparation of bulk high entropy nitrides (HEN) are limited, despite its broad potential applications. This research demonstrates for the first time rapid fabrication (within ∼6 min) of bulk high-entropy nitrides, especially (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N, from binary nitride powder mixtures using a highly efficient reactive flash sintering (RFS) technique. X-ray diffraction (XRD) shows the HENs from RFS are near single-phase solid solutions with a rock salt crystal structure, while in situ synchrotron study carried out during RFS captured in real time the formation of HEN, which was preserved upon cooling, suggesting thermodynamic stability of the HEN phase, even up to extreme pressure (∼35.6 GPa). Microscopic analyses using SEM, STEM, and EDS reveal decent uniformity for HEN with no obvious segregation of elements, even to submicron scale. Some properties of the obtained bulk HENs are consistent with expectations. For example, their hardness and bulk modulus are close to estimates based on rule-of-mixture (ROM) values from the constituent binary nitrides. Meanwhile, some other measured properties seem to show surprises. For example, the fracture toughness for the HENs (e.g., 7.81 ± 1.40 MPa•m 1/2 or higher) turns out to be more than double of the expected ROM estimates. The significantly improved fracture toughness is attributed to the observed nano-layered structure of the HENs, despite the HEN’s cubic crystal structure and high hardness. In addition, the oxidation resistance shows improvement up till ∼800°C, possibly due to Ta doping that suppress oxygen vacancy formation in the oxide shell, while the 5-metal HEN of (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N displays superconductivity (T c of ∼5–7 K from magnetism and resistivity measurements, slightly lower than ROM estimate), despite insulating property of starting AlN. Furthermore, future study combining experimental investigation using larger samples to confirm the observed increase in fracture toughness and oxidation resistance, theoretical modeling at different length scale, and more detailed structural/chemical characterization, especially at the atomic scale, are all needed to fully understand the inter-relationships between composition, processing, structure, and novel properties for these HENs and the development of related new materials for different applications.

Flash sintering↗
DOE OSTI2025

Cyanobacteria and Chloroflexota cooperate to structure light-responsive biofilms

Microbial mats are stratified communities often dominated by unicellular and filamentous phototrophs within an exopolymer matrix. It is challenging to quantify the dynamic responses of community members in situ as they experience steep gradients and rapid fluctuations of light. To address this, we developed a binary consortium using two representative isolates from hot spring mats: the unicellular oxygenic phototrophic cyanobacterium Synechococcus OS-B′ (Syn OS-B′) and the filamentous anoxygenic phototroph Chloroflexus MS-CIW-1 (Chfl MS-1). We quantified the motility of individual cells and entire colonies and demonstrated that Chfl MS-1 formed bundles of filaments that moved in all directions with no directional bias to light. Syn OS-B′ was slightly less motile but exhibited positive phototaxis. This binary consortium displayed cooperative behavior by moving further than either species alone and formed ordered arrays where both species aligned with the light source. No cooperative motility was observed when a nonmotile pilB mutant of Syn OS-B′ was used instead of Syn OS-B′. The binary consortium also produced more adherent biofilm than individual species, consistent with the close interspecies association revealed by electron microscopy. We propose that cyanobacteria and Chloroflexota cooperate in forming natural microbial mats by colonizing new niches and building robust biofilms.

Functional and Systems Biology↗
DOE OSTI2026

Dataset for Top Model Decision Tree: Selecting Segmentation Models for Reliable Quantitative Analysis in Low- and Ultralow-Dose CryoEM

Motivation Multiple deep learning model architectures can be used to segment bacterial membranes in cryoEM images. However, an AI-based tool advancement is often presented with only a single segmentation model for broad use, and this single model may show inconsistent results across datasets from different users. Here, we present the Top Model Decision Tree, a model screening framework to screen for the best model to generate bacterial inner and outer membrane masks based on user priorities. We use pre-trained segmentation models from YOLOv11, YOLO26, U-Net, Detectron2 and SAM3 fine-tuned on bacterial inner and outer membranes imaged with cryoEM. Run the Framework This notebook must be opened in Google Colab. Mount Google Drive and run with a GPU-based runtime. Open the notebook and follow steps to git clone in folders and files within this repository. There will be a repeating top_model_decision_tree.ipynb (notebook clone) that will not be used. Save your .png binary mask files and .csv table outputs within your Google Drive or download before closing the notebook. The models and all analysis/training scripts are available at [GitHub: https://github.com/Lynnicia/CryoEM_membranes_top_model_decision_tree and https://github.com/Sireesiru/Semantic-Segmentation-of-bacterial-cell-envelope-using-U-Nets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Fate of supernova progenitors in massive binary systems

ABSTRACT How massive stars end their lives depends on the core mass, core angular momentum, and hydrogen envelopes at death. However, these key physical facets of stellar evolution can be severely affected by binary interactions. In turn, the effectiveness of binary interactions itself varies greatly depending on the initial conditions of the binaries, making the situation much more complex. We investigate systematically how binary interactions influence core–collapse progenitors and their fates. Binary evolution simulations are performed to survey the parameter space of supernova progenitors in solar metallicity binary systems and to delineate major evolutionary paths. We first study fixed binary mass ratios ($q=M_2/M_1$ = 0.5, 0.7, and 0.9) to elucidate the impacts of initial mass and initial separation on the outcomes, treating separately Type Ibc supernova, Type II supernova, accretion-induced collapse (AIC), rapidly rotating supernova (Ibc-R), black hole formation, and long gamma ray burst (long GRB). We then conduct 12 binary population synthesis model calculations, varying the initial condition distributions and binary evolution parameters, to estimate various supernova fractions. We obtain a Milky Way supernova rate $R_{\rm SN} = (1.78$–$2.47) \times 10^{-2} \, {\rm yr}^{-1}$ which is consistent with observations. We find the rates of AIC, Ibc-R, and long GRB to be $\sim 1/100$ the rate of regular supernovae. Our estimated long GRB rates are higher than the observed long GRB rate and close to the low luminosity GRB rate, although care must be taken considering our models are computed with solar metallicity. Furthering binary modelling and improving the inputs one by one will enable more detailed studies of these and other transients associated with massive stars.

Astronomy & Astrophysics↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2025

Autonomous Multistate Nanoencoding Using Combinatorial Ferroelectric Closure Domains in BiFeO 3

Recent advances in ferroic materials have identified topological defects as promising candidates for enabling additional functionalities in future electronic systems. The generation of stable and customizable polar topologies is needed to achieve multistates that enable beyond-binary device architectures. Here, in this study, we show how to autonomously pattern on-demand highly tunable striped closure domains in pristine rhombohedral-phase BiFeO 3 thin films through precise scanning of a biased atomic force microscopy tip along carefully designed paths. By employing this strategy, we generate and manipulate closed-loop structures with high spatial resolution in an automated manner, allowing the creation of highly tunable and intricate topological domain structures that exhibit distinct polarization configurations without the need for electrode deposition or complex heterostructure growth. As a proof-of-concept for ferroelectric beyond-binary memory devices, we use such topological domains as multistates, engineering an alphabet and automating the symbolic writing/reading process using autonomous microscopy. The resulting information density is compared with that of current commercially available memory devices, demonstrating the potential of ferroelectric topological domains for multistate information storage applications.

BiFeO3↗
DOE OSTI2024

Higher-order tails and RG flows due to scattering of gravitational radiation from binary inspirals

Abstract We establish and develop a novel methodology to treat higher-order non-linear effects of gravitational radiation that is scattered from binary inspirals, which employs modern scattering-amplitudes methods on the effective picture of the binary as a composite particle. We spell out our procedure to study such effects: assembling tree amplitudes via generalized-unitarity methods and employing the closed-time-path formalism to derive the causal effective actions, which encompass the full conservative and dissipative dynamics. We push through to a new state of the art for these higher-order effects, up to the third subleading tail effect, at order$$ {G}_N^5 $$ G N 5 and the 5-loop level, which corresponds to the 8.5PN order. We formulate the consequent dissipated energy for these higher-order corrections, and carry out a renormalization analysis, where we uncover new subleading RG flow of the quadrupole coupling. For all higher-order tail effects we find perfect agreement with partial observable results in PN and self-force theories, where available.

Physics↗