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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A phase-field fracture formulation for generalized standard materials: The interplay between thermomechanics and damage

Accurately modeling fracture of ductile materials poses open challenges in the field of computational mechanics due to the multiphysics nature of their failure processes. Integrating the interplay between thermodynamics and damage into ductile fracture models is vital for predicting critical failure modes. Here, in this paper, we develop a versatile phase-field (PF) framework for modeling ductile fracture, taking into account finite-strain elasto-plasticity. The framework stems from a variational formulation of constitutive relations for generalized standard materials (GSMs), whose response is described by a Helmholtz free energy and a dissipation pseudo-potential. Its variational structure is based on a minimum principle for a functional that expresses the sum of power densities for reversible and irreversible processes. By minimizing this functional with a constraint on a von Mises yield function, we derive the evolution equation for the equivalent plastic strain and an associative flow rule. This constrained optimization problem is analytically solved for a wide class of thermo-viscoplasticity models. The key innovations of the current work include (i) a cubic plastic degradation function that accounts for a non-vanishing damage-dependent yield stress, (ii) closed-form expressions of the Helmholtz free energy and dissipation pseudo-potential for three thermo-viscoplasticity models, (iii) an extended Johnson–Cook plasticity model with a nonlinear hardening law, and (iv) a plastic work heat source that depends on the plastic degradation function and a variable Taylor–Quinney (TQ) coefficient. The capabilities of the proposed framework are tested with the aid of four ductile fracture problems, including the Sandia Fracture Challenge. In each of these problems, we examine the evolution of relevant field variables such as the PF order parameter, the equivalent plastic strain, the temperature, and the internal power dissipation density, in addition to the overall structural response quantified by the force–displacement curve. These numerical studies demonstrate that the proposed framework effectively represents ductile fracture, yielding computational results that exhibit good agreement with experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unveiling the origins of work-hardening enhancement and mechanical instability in laser shock peened titanium

Laser shock-peening (LSP) produces complex gradients in microstructures and residual stresses, which enables fabrication of metallic engineering components with superior mechanical properties. In this work, we use non-destructive and spatially resolved high-energy X-ray diffraction (HE-XRD) to investigate the influences of LSP on microstructure, surface topography, and residual stress for high purity titanium plates. LSP is found to produce large compressive in-plane residual stresses near the peened surface which monotonically decay to zero about 2.5 mm below the surface. These properties were also tracked during in-situ tensile loading, allowing stress partitioning and work-hardening rates to be measured as a function of depth. The surface region is found to have the highest work-hardening rate and remain mechanically stable up to sample failure. In addition, a crystal rigid rotation along a transversal axis of about 27 & nbsp; was observed at large applied strain near the surface region, which is attributed to the formation of denser dispersed shear bands. Furthermore, a sudden drop in tensile stress was observed at a depth of similar to 160 mu m from the LSP surface, indicating the formation of a localized mechanical instability zone (LMIZ). The origin of this LMIZ could be attributed to the increase in shear stress induced by a load transfer from LSP surface due to the formation of denser dispersed shear bands. These observations indicate a localized transition in deformation behavior has occurred from dispersed shear banding to LMIZ and homogeneous deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Wavelength-Dependent Spin Excitation with Circularly Polarized Light in CdSe Nanoplatelets

Zinc-blende (ZB) cadmium selenide (CdSe) nanoplatelets (NPLs) have drawn increasing attention as an ideal condensed-phase material for facilitating photon-to-spin transduction in quantum networks. Yet, a systematic investigation of their fidelity in converting circularly polarized light (CPL) to exciton spin polarization as a function of excitation wavelength is lacking. Here, this work demonstrates using time-resolved transient absorption (TA) spectroscopy combined with density functional theory calculations that ZB CdSe NPLs exhibit wavelength-dependent CPL-induced spin polarization. The capacity of CPL to inject spin polarization is maximized for resonant excitation of band-edge valence-to-conduction band (VB/CB) transitions, and the degree to which CPL induces spin polarization can be modified for non-resonant excitation wavelengths as excitation occurs at k-points away from the Γ point from VB states with varying degrees of mixed heavy-hole (HH) and light-hole (LH) characters. Furthermore, it is highlighted that spin polarization within the LH exciton (LX) population created from resonant LH/CB excitation is retained upon LX → HH exciton (HX) relaxation due to the slow electron spin-flip rate (~1.1 ps) compared to the LH → HH inter-band relaxation rate (~200 fs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Measurements of the z > 5 Lyman-α forest flux autocorrelation functions from the extended XQR-30 data set

We present the first observational measurements of the Lyman-α (Ly α) forest flux autocorrelation functions in ten redshift bins from 5.1 ≤ z ≤ 6.0. We use a sample of 35 quasar sightlines at z > 5.7 from the extended XQR-30 data set; these data have signal-to-noise ratios of >20 per spectral pixel. We carefully account for systematic errors in continuum reconstruction, instrumentation, and contamination by damped Ly α systems. With these measurements, we introduce software tools to generate autocorrelation function measurements from any simulation. Our measurements of the smallest bin of the autocorrelation function increase with redshift when normalizing by the mean flux, $\langle{F}\rangle$. This increase may come from decreasing $\langle{F}\rangle$ or increasing mean free path of hydrogen-ionizing photons, λmfp. Recent work has shown that the autocorrelation function from simulations at z > 5 is sensitive to λmfp, a quantity that contains vital information on the ending of reionization. For an initial comparison, we show our autocorrelation measurements with simulation models for recently measured λmfp values and find good agreements. Further work in modelling and understanding the covariance matrices of the data is necessary to get robust measurements of λmfp from this data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Comment on “QCD factorization with multihadron fragmentation functions”

We make several comments on the recent work in Rogers et al. [Phys. Rev. D 111, 056001 (2025)] while also reaffirming and adding to the work in Pitonyak et al. [Phys. Rev. Lett. 132, 011902 (2024)]. We show that the factorization formula for 𝑒 + ⁢𝑒 − → (ℎ 1 ⋯ ℎ 𝑛 )⁢𝑋 in Rogers et al. is equivalent to a version one can derive using the definition of a 𝑛-hadron fragmentation function (FF) introduced in Pitonyak et al.. In addition, we scrutinize how to generalize the number density definition of a single-hadron FF to a 𝑛-hadron FF, arguing that the definition given in Pitonyak et al. should be considered the standard one while the definition in Rogers et al. has no clear interpretation. We also emphasize that the evolution equations for dihadron FFs (DiFFs) in Pitonyak et al. have the same splitting functions as those for single-hadron FFs. Therefore, the DiFF (and 𝑛-hadron FF) definitions in Pitonyak et al. have a natural number density interpretation and, contrary to what is stated in Rogers et al., are consistent with collinear factorization using the standard hard factors and evolution kernels.

Pitonyak, D. [Lebanon Valley College, Annville, PA↗
DOE OSTI2022

Thin‐Film Ferroelectrics

Abstract Over the last 30 years, the study of ferroelectric oxides has been revolutionized by the implementation of epitaxial‐thin‐film‐based studies, which have driven many advances in the understanding of ferroelectric physics and the realization of novel polar structures and functionalities. New questions have motivated the development of advanced synthesis, characterization, and simulations of epitaxial thin films and, in turn, have provided new insights and applications across the micro‐, meso‐, and macroscopic length scales. This review traces the evolution of ferroelectric thin‐film research through the early days developing understanding of the roles of size and strain on ferroelectrics to the present day, where such understanding is used to create complex hierarchical domain structures, novel polar topologies, and controlled chemical and defect profiles. The extension of epitaxial techniques, coupled with advances in high‐throughput simulations, now stands to accelerate the discovery and study of new ferroelectric materials. Coming hand‐in‐hand with these new materials is new understanding and control of ferroelectric functionalities. Today, researchers are actively working to apply these lessons in a number of applications, including novel memory and logic architectures, as well as a host of energy conversion devices.

Fernandez, Abel↗
DOE OSTI2021

Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase

Abstract Calcium ion batteries are gaining attention as alternatives to lithium‐ion technology because they offer comparable properties at reduced cost and improved safety. However, progress has been limited because of the inability to efficiently and reversibly plate and strip Ca metal anodes in organic electrolytes. Moreover, the inorganic components of the solid‐electrolyte interphase (SEI) that form via decomposition of the electrolyte often do not allow for the diffusion of Ca ions. In this work, an approach combining density functional theory and ab initio molecular dynamics (AIMD) simulations is utilized to show that the use of a preformed artificial SEI layer of amorphous can potentially prevent electrolyte decomposition. First, Ca is shown to be able to intercalate into an amorphous layer (up to Ca 1.5 Al 2 O 3 ) and diffuse through on a reasonable time scale. Through calculation of the density of states, the system is found to remain insulating up to the equilibrium stoichiometry. Finally, AIMD simulations with a realistic organic electrolyte environment are used to show that this calcinated layer completely prevents the decomposition of solvent molecules. This approach can provide a route to efficient rechargeable Ca ion batteries, paving the way for cheap large‐scale energy storage.

Young, Joshua↗
DOE OSTI2024

Tailoring Molecular Space to Navigate Phase Complexity in Cs-Based Quasi-2D Perovskites via Gated-Gaussian-Driven High-Throughput Discovery

Cesium-based quasi-2D halide perovskites (HPs) offer promising functionalities and low-temperature manufacturability, suited to stable tandem photovoltaics. However, the chemical interplays between the molecular spacers and the inorganic building blocks during crystallization cause substantial phase complexities in the resulting matrices. To successfully optimize and implement the quasi-2D HP functionalities, a systematic understanding of spacer chemistry, along with the seamless navigation of the inherently discrete molecular space, is necessary. Herein, by utilizing high-throughput automated experimentation, the phase complexities in the molecular space of quasi-2D HPs are explored, thus identifying the chemical roles of the spacer cations on the synthesis and functionalities of the complex materials. Furthermore, a novel active machine learning algorithm leveraging a two-stage decision-making process, called gated Gaussian process Bayesian optimization is introduced, to navigate the discrete ternary chemical space defined with two distinctive spacer molecules. Through simultaneous optimization of photoluminescence intensity and stability that “tailors” the chemistry in the molecular space, a ternary-compositional quasi-2D HP film realizing excellent optoelectronic functionalities is demonstrated. Finally, this work not only provides a pathway for the rational and bespoke design of complex HP materials but also sets the stage for accelerated materials discovery in other multifunctional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Decomposition Kinetics of H 2 O 2 on Pd Nanocrystals with Different Shapes and Surface Strains

Direct synthesis of hydrogen peroxide (H 2 O 2 ) from H 2 and O 2 on a Pd-based catalyst has emerged as a promising route to replace the energy-consuming, highly inefficient anthraquinone process. However, Pd is also a good catalyst for the decomposition of H 2 O 2 , thereby compromising the selectivity toward the desired product. The coupling between the formation and decomposition reactions makes it difficult to single out the most important parameter that controls the selectivity toward direct synthesis of H 2 O 2 . Herein, support-free monometallic Pd nanocrystals with different shapes and surface strains are used to investigate their impacts on the decomposition kinetics of H 2 O 2 . The kinetics are analyzed by tracking the concentration of the remaining H 2 O 2 using infrared spectroscopy. The data indicates that both surface structure and strain affect the decomposition kinetics of H 2 O 2 , but their impacts are inferior to that caused by Br – , a surface capping agent for the Pd{100} facets. The experimental results are consistent with the trend obtained through density functional theory calculations. Furthermore, this work helps shed light on the development of Pd-based catalysts for the direct synthesis of H 2 O 2 by offering strategies to mitigate the decomposition of the desired product.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamical edge modes and entanglement in Maxwell theory

Abstract Previous work on black hole partition functions and entanglement entropy suggests the existence of “edge” degrees of freedom living on the (stretched) horizon. We identify a local and “shrinkable” boundary condition on the stretched horizon that gives rise to such degrees of freedom. They can be interpreted as the Goldstone bosons of gauge transformations supported on the boundary, with the electric field component normal to the boundary as their symplectic conjugate. Applying the covariant phase space formalism for manifolds with boundary, we show that both the symplectic form and Hamiltonian exhibit a bulk-edge split. We then show that the thermal edge partition function is that of a codimension-two ghost compact scalar living on the horizon. In the context of a de Sitter static patch, this agrees with the edge partition functions found by Anninos et al. in arbitrary dimensions. It also yields a 4D entanglement entropy consistent with the conformal anomaly. Generalizing to Proca theory, we find that the prescription of Donnelly and Wall reproduces existing results for its edge partition function, while its classical phase space does not exhibit a bulk-edge split.

Physics↗
DOE OSTI2020

Process optimization of complex geometries using feed forward control for laser powder bed fusion additive manufacturing

Additive manufacturing (AM) enables the fabrication of complex designs that are difficult to create by other means. Metal parts manufactured by laser powder bed fusion (LPBF) can incorporate intricate design features and demonstrate desirable mechanical properties. However, printing a part that is qualified for its intended application often involves reprinting and discarding many parts to eliminate defects, improve dimensional accuracy, and increase repeatability. The process of iteratively converging on the appropriate build parameters increases the time and cost of creating functional LPBF manufactured parts. This work describes a fast, scalable method for part-scale process optimization of arbitrary geometries. Additionally, the computational approach uses feature extraction to identify scan vectors in need of parameter adaptation and applies results from simulation-based feed forward control models. This method provides a framework to quickly optimize complex parts through the targeted application of models with a range of fidelity and by automating the transfer of optimization strategies to new part designs. The computational approach and algorithmic framework are described, a software package is implemented, the method is applied to parts with complex features, and parts are printed on a customized open architecture LPBF machine.

3D printing↗
DOE OSTI2024

Altered excitation energy transfer between phycobilisome and photosystems in the absence of ApcG, a small linker peptide, in Synechocystis sp. PCC 6803, a cyanobacterium

Phycobilisome (PBS) is a large pigment-protein complex in cyanobacteria and red algae responsible for capturing sunlight and transferring its energy to photosystems (PS). Spectroscopic and structural properties of various PBSs have been widely studied, however, the nature of so-called complex-complex interactions between PBS and PSs remains much less explored. In this work, we have investigated the function of a newly identified PBS linker protein, ApcG, some domain of which, together with a loop region (PB-loop in ApcE), is possibly located near the PBS-PS interface. Using Synechocystis sp. PCC 6803, we generated an ApcG deletion mutant and probed its deletion effect on the energetic coupling between PBS and photosystems. Steady-state and time-resolved spectroscopic characterization of the purified ΔApcG-PBS demonstrated that ApcG removal weakly affects the photophysical properties of PBS that the spectroscopic properties of terminal energy emitters are comparable to those of PBS from wild-type. However, analysis of fluorescence decay imaging datasets reveals that ApcG deletion induces disruptions within the allophycocyanin (APC) core, resulting in the emergence (splitting) of two spectrally diverse subgroups with some short-lived APC. Profound spectroscopic changes of the whole ΔApcG mutant cell, however, emerge during state transition, a dynamic process of light scheme adaptation. The mutant cells in State I show a substantial increase in PBS-related fluorescence. On the other hand, global analysis of time-resolved fluorescence demonstrates that in general ApcG deletion does not alter or inhibit state transitions if it is interpreted only in terms of the changes of the PSII and PSI fluorescence emission intensity. Furthermore, the results revealed yet–to–be discovered mechanism of ApcG-docking induced excitation energy transfer regulation within PBS or to Photosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Simulated lightning strike investigation of CFRP comprising a novel Polyaniline/Phenol based electrically conductive resin matrix

Traditional carbon fiber reinforced plastics (CFRPs) have been reported to exhibit lower electrical conductivity in the through-thickness direction, and have since paved the path for developing new resin systems to improve the through-thickness electrical conductivity and functionality of CFRP laminates. This work designs and investigates a novel Polyaniline (PANI)/Phenol resin, which possesses high electrical conductivity and mechanical strength. The CFRP manufactured by this PANI/Phenol resin with an addition of up to (~23.30%) phenol resulted in 0.6 S/cm through-thickness conductivity and demonstrated flexural strength and modulus values of 477 MPa and 59.2 GPa, respectively. We further evaluate the effectiveness of lightning strike protection of PANI/Phenol-based conductive CFRP laminates with a simulated lightning strike test. In essence, this research reports on PANI/Phenol-based CFRP's effectiveness as a material for lightning suppression without applying traditional metal-based lightning strike protection (LSP) systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Neural operators for stochastic modeling of nonlinear structural system response to natural hazards

Traditionally, neural networks have been employed to learn the mapping between finite-dimensional Euclidean spaces. However, recent research has opened up new horizons, focusing on the utilization of deep neural networks to learn operators capable of mapping infinite-dimensional function spaces. Here, in this work, we employ two state-of-the-art neural operators, the deep operator network (DeepONet) and the Fourier neural operator (FNO) for the prediction of the nonlinear time history response of structural systems exposed to natural hazards, such as earthquakes and windstorms. Specifically, we propose two architectures, a self-adaptive FNO and a fast Fourier transform-based DeepONet (DeepFNOnet), where we employ a FNO beyond the DeepONet to learn the discrepancy between the ground truth and the solution predicted by the DeepONet. To demonstrate the efficiency and applicability of the architectures, two problems are considered. In the first, we use the proposed model to predict the seismic nonlinear dynamic response of a six-story shear building subject to stochastic ground motions. In the second problem, we employ the operators to predict the wind-induced nonlinear dynamic response of a high-rise building while explicitly accounting for the stochastic nature of the wind excitation. In both cases, the trained metamodels achieve high accuracy while being orders of magnitude faster than their corresponding high-fidelity models.

DeepONet↗
DOE OSTI2021

Cubic to hexagonal tuning in Fe 2 Mn(Si 1– x Ge x ) Heusler alloys

Here, the competition between the stability of the cubic and hexagonal full Heusler alloys and the implications concerning their magnetic properties were systematically studied through the detailed structural and magnetic characterization of the Fe 2 Mn(Si 1– x Ge x ) system. This system was specifically chosen as the parent compositions are cubic ( x = 0) and hexagonal ( x = 1). It is found that the formation of hexagonal phases occurs for the x ≥ 0.6 samples, whereas its phase fraction monotonically increases with x until the pure hexagonal Fe 2 MnGe is formed. The change in structure results in high sensitiveness of both the saturation of magnetization ($M_S$) and Curie temperature ($T_C$) with x values, related to a strong magnetocrystalline anisotropy of the hexagonal phase. Both cubic and hexagonal magnetic features were qualitatively reproduced by Density Functional Theory (DFT) calculations. This work provides an experimental and theoretical foundation for further design of Heusler systems with controlled structures and magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron doping of NdNiO 3 thin films using dual chamber CaH 2 annealing

Hydrogen donor doping has been exploited as a strategy to manipulate the electronic structure and electrical properties of functional oxide systems. Especially, the development of synthetic methods to achieve electron doping of perovskite rare-earth nickelate thin films utilizing interstitial hydrogen is highly desirable considering the rich electronic phase diagram hosting several functional properties. Here, in this work, we present the hydrogenation of NdNiO 3 (NNO) thin films using CaH 2 annealing and the resulting giant modulation of electrical resistivity in hydrogenated NNO (H–NNO) thin films. Magnetron sputtering was employed to deposit epitaxial ~60 nm-thin NNO films on single crystal LaAlO 3 (LAO) substrates. The formation of the pristine perovskite NNO phase was realized after annealing the films at 500 °C for 24 h. CaH 2 annealing of NNO thin films for time durations ranging from 1 to 6 h was performed in a vacuumed ampule with two interconnected chambers at 280 °C. The two-chamber design enables a simple and clean approach for hydrogen doping without physical contact between the powder and sample of interest. X-ray diffraction and Raman spectroscopy revealed the formation of NNO in pristine samples, and the subsequent hydrogen incorporation upon CaH 2 annealing without forming any impurity phases. The conversion of the oxidation state of Ni towards +2 upon CaH 2 annealing was probed using X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. Consequently, a substantial increase in the room-temperature resistivity was observed upon CaH 2 annealing indicating the formation of a strongly correlated electronic configuration of Ni in H–NNO due to electron doping. Overall, the findings of this study highlight the versatility of CaH 2 annealing as an electron doping method to tune the electrical properties of correlated oxides at low temperatures.

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

Combinatorial optimization and spatial remodeling of CYPs to control product profile

Activating inert substrates is a challenge in nature and synthetic chemistry, but essential for creating functionally active molecules. In this work, we used a combinatorial optimization approach to assemble cytochrome P450 monooxygenases (CYPs) and reductases (CPRs) to achieve a target product profile. By creating 110 CYP-CPR pairs and iteratively screening different pairing libraries, we demonstrated a framework for establishing a CYP network that catalyzes six oxidation reactions at three different positions of a chemical scaffold. Target product titer was improved by remodeling endoplasmic reticulum (ER) size and spatially controlling the CYPs’ configuration on the ER. Out of 47 potential products that could be synthesized, 86% of the products synthesized by the optimized network was our target compound quillaic acid (QA), the aglycone backbone of many pharmaceutically important saponins, and fermentation achieved QA titer 2.23 g/L.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Solvated Nuclear–Electronic Orbital Structure and Dynamics

Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach inherently accounts for nuclear quantum effects within quantum chemistry calculations, and it has recently been extended to directly simulate nonadiabatic processes with the development of real-time NEO methods. These processes can also be significantly dependent on the surrounding chemical environment, however, and capturing the effects of the environment is often necessary for analyzing experimentally relevant systems. This work couples the NEO density functional theory and real-time time-dependent density functional theory approaches with solvation through the polarizable continuum model. Here, the effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗