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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

IR challenges and the machine detector interface at FCC-ee

The FCC-ee, with its unprecedented luminosity goal and high energy reach, creates challenges and requires solutions to many issues in order to produce a realistic design for the complex machine detector interface. The interaction region design for the FCC-ee adopts the crab-waist collision scheme and proposes an elegant local chromaticity correction system. An asymmetric layout of nearby dipoles suppresses the critical energy of synchrotron radiation incoming to the detector at the interaction point to a maximum value of 100 keV. The main challenge of the FCC-ee machine detector interface design is to combine the many conflicting accelerator and 2 T detector constraints, aiming for the optimal trade-off choices that simultaneously allow for a best machine performance in terms of integrated luminosity and data taking efficiency. Much of the success of the FCC-ee will be related to the interaction region design, as a result of the ingredients coming from areas of accelerator physics, mechanical engineering and detector optimization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Non-conformal interface-cohesive modeling with the shifted boundary method

The accurate simulation of boundary- and interface-dominated problems on complex geometries remains challenging when boundary- or interface-fitted meshes are difficult to generate, particularly for curved boundaries, polycrystalline microstructures, and dense interface networks. The Shifted Boundary Method (SBM) alleviates this meshing burden by shifting the enforcement of boundary conditions from the true boundary to a nearby surrogate boundary and recovering the effect of the true boundary through geometric correction terms, thereby enabling standard finite element spaces on non-boundary-fitted meshes. In this report, we develop a general shiftedboundary and shifted-interface framework within the open-source MOOSE framework. We first present a general SBM implementation for complex geometries on non-boundary-fitted meshes. We then adopt the Shifted Interface Method (SIM) for internal interfaces and develop a unified shifted-interface treatment in which the interface law is enforced on a surrogate interface and the effect of the true interface is recovered through shifted jumps, fluxes, and tractions. This perspective brings scalar thermal-contact and vector-valued cohesive-zone mechanics into a single framework, the latter realized as the Shifted Cohesive Zone Method (SCZM) and coupled with history-dependent constitutive models from NEML2. We further extend the MOOSE mesh infrastructure to support cohesive-zone calculations on distributed meshes. The framework is verified and demonstrated through three progressive studies: Poisson’s equation on a smoothed starshaped domain, a manufactured thermal-contact problem on a non-interface-fitted mesh, and a two-dimensional polycrystalline representative volume element combining crystal plasticity with cohesive grain-boundary interfaces. Across these studies, the shifted formulations reproduce boundary- and interface-fitted reference solutions with high fidelity, indicating that the proposed framework provides an accurate and efficient route to boundary- and interface-dominated simulations on arbitrary geometries without requiring fitted meshes.

Yang, Cheng-Hau↗
DOE OSTI2024

VerifyIO: Ensuring Correctness of Consistency Semantics in Parallel I/O

Abstract—High-performance computing (HPC) applications generate and consume substantial amounts of data, typically managed by parallel file systems. These applications access file systems either through the POSIX interface or by using highlevel I/O libraries. While the POSIX consistency model remains dominant in HPC, emerging file systems and popular I/O libraries increasingly adopt alternative consistency models that relax semantics in various ways, creating significant challenges for correctness and portability. This paper addresses these challenges by proposing a trace-driven I/O consistency verification workflow, implemented in our open-source tool, VerifyIO, which collects execution traces, detects data conflicts, and verifies proper synchronization against specified consistency models. Our extensive evaluation of 91 test case executions across three widely used I/O libraries with four I/O consistency models reveals critical consistency issues at both application and implementation levels.

Consistency Semantics↗
DOE OSTI2020

Quantifying leakage fields at ionic grain boundaries using off-axis electron holography

The electrical properties of interfaces in semiconductors and ionic conductors are immensely important in a wide range of applications. Electron holography is ideally suited for the direct measurement of the electrostatic potential of such interfaces. A key challenge with this approach is the contribution of the leakage field from the sample to the observed electron phase shift. This leakage field cannot be a priori independently determined and can cause an overestimation of the phase shift. In this work, we use finite element simulations to compute the three-dimensional electrostatic potential in the vicinity of an interface associated with a given interfacial charge density distribution. We then evaluate the predicted phase shift and demonstrate that the leakage field strongly affects the recovery of the projected interface potential. From the difference between the true potential and uncorrected, recovered potential, we propose a method to correct for this effect. We then demonstrate the application of this methodology to the analysis of experimental off-axis electron holography data acquired from the grain boundaries in lightly doped ceria.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry

Abstract Despite its sizable errors, density functional theory (DFT) is extensively used to evaluate thermochemical properties of gases, liquids and their interfaces with solids. As numerous halogen‐containing compounds appear as reactants, products and/or electrolytes in electrochemical reactions, and ionic effects are currently an active area of research, it is important to evaluate the accuracy of DFT for halogen thermochemistry. Herein, we assess the formation energies of interhalogens, hydrogen halides, diatomic and atomic halogens and their ions using six widespread functionals at the GGA, meta‐GGA and hybrid levels. We observe that DFT errors with respect to experiments are correlated with the electronegativity of the species and there are systematic trends across functionals, such that swift corrections were devised. Specifically, the average of the mean absolute errors for the six functionals decreased from 0.19 eV before the corrections to 0.08 eV after them. Besides, the overall maximum absolute error (MAX) decreased from 0.76 to 0.44 eV and the average of the MAXs decreased from 0.51 to 0.24 eV. Finally, we illustrate the qualitative and quantitative impact of gas‐phase errors on the predictions of surface Pourbaix diagrams.

Chemistry↗
DOE OSTI2026

Operational stability of mixed Sn–Pb perovskite solar cells: Mechanisms, mitigation strategies, and perspectives

Mixed Sn–Pb perovskites provide the 1.2–1.3 eV narrow-bandgap absorber needed for high efficiency of all perovskite tandems, but their deployment is limited by operational instability under light. This review synthesizes mechanistic origins and recent mitigation strategies for mixed Sn–Pb perovskite solar cells. The oxidation of Sn 2+ to Sn 4+ , often driven by iodine formation under light and bias, is the primary failure pathway; it creates Sn vacancies, self-doping, and nonradiative loss. Surface/grain-boundary defects, halide migration, reactive oxygen species, and interfacial redox at charge-transport layers, along with hole accumulation from poor band alignment, further accelerate Sn–Pb perovskite degradation. Here we survey recent stability advances across additive chemistry, surface and grain-boundary passivation, buried-interface redesign with modified or alternative hole transport layers, and solvent systems that preserve Sn 2+ and correct Sn–Pb speciation for scalable coating. Together, these recent advances have enabled devices to retain 80%–90% output for hundreds to over a thousand hours. Lastly, we provide our perspectives on further improving the operational stability of Sn–Pb perovskite and solar cells.

14 SOLAR ENERGY↗
DOE OSTI2020

Correction: A universal method for sensitive and cell-free detection of CRISPR-associated nucleases

In the original article, incorrect grant information from the Department of Energy was provided. The corrected Acknowledgementssection is provided below, with the correct grant number:This work was supported by the Burroughs Wellcome Fund (Career Award at the Scientific Interface to A. C.), DARPA (BrdiN66001-17-2-4055 to A. C.), NIH (1R21AI126239-01 to A. C.), Army Research Office award W911NF1610586 (to A. C.), and by theDepartment of Energy through grant DE-SC0010595 to E. F., which supported the salary of H. K. K. S. This work is dedicated toProfessor Ronald T. Raines on the occasion of his 60th birthday.The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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

Adaptive optical third-harmonic generation microscopy for in vivo imaging of tissues

Third-harmonic generation microscopy is a powerful label-free nonlinear imaging technique, providing essential information about structural characteristics of cells and tissues without requiring external labelling agents. In this work, we integrated a recently developed compact adaptive optics module into a third-harmonic generation microscope, to measure and correct for optical aberrations in complex tissues. Taking advantage of the high sensitivity of the third-harmonic generation process to material interfaces and thin membranes, along with the 1,300-nm excitation wavelength used here, our adaptive optical third-harmonic generation microscope enabled high-resolution in vivo imaging within highly scattering biological model systems. Examples include imaging of myelinated axons and vascular structures within the mouse spinal cord and deep cortical layers of the mouse brain, along with imaging of key anatomical features in the roots of the model plant Brachypodium distachyon. In all instances, aberration correction led to enhancements in image quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

First-Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface

Majorana zero modes are predicted to emerge in semiconductor/ superconductor interfaces, such as InAs/Al. Majorana modes could be utilized for fault tolerant topological qubits. However, their realization is hindered by materials challenges. The coupling between the superconductor and the semiconductor may be too strong for Majorana modes to emerge, due to effective doping of the semiconductor by the metallic contact. This could be mediated by adding a tunnel barrier of controlled thickness. We use density functional theory (DFT) with Hubbard U corrections, whose values are machine-learned via Bayesian optimization (BO), to assess ZnTe and CdSe as prospective tunnel barriers for the InAs/Al interface. The results of DFT +U(BO) for ZnTe are validated by comparison to angle resolved photoemission spectroscopy (ARPES). We then study bilayer interfaces of the three semiconductors with each other and with Al, as well as trilayer interfaces with a varying number of ZnTe or CdSe layers inserted between InAs and Al. We find that 16 atomic layers of either material completely insulate the InAs from metal induced gap states (MIGS). However, ZnTe and CdSe differ significantly in their band alignment, such that ZnTe forms an effective barrier for electrons, whereas CdSe forms a barrier for holes. Because of Fermi level pinning in the conduction band at the interface, only electron transport is relevant for InAs-based Majorana devices. Therefore, ZnTe is the better choice. Based on the results of our simulations, we suggest conducting experiments with ZnTe barriers in the thickness range of 6–18 atomic layers.

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

Structure of the Ndc80 complex and its interactions at the yeast kinetochore–microtubule interface

The conserved Ndc80 kinetochore complex, Ndc80c, is the principal link between mitotic spindle microtubules and centromere-associated proteins. We used AlphaFold 2 (AF2) to obtain predictions of the Ndc80 ‘loop’ structure and of the Ndc80 : Nuf2 globular head domains that interact with the Dam1 subunit of the heterodecameric DASH/Dam1 complex (Dam1c). The predictions guided design of crystallizable constructs, with structures close to the predicted ones. The Ndc80 ‘loop’ is a stiff, α-helical ‘switchback’ structure; AF2 predictions and positions of preferential cleavage sites indicate that flexibility within the long Ndc80c rod occurs instead at a hinge closer to the globular head. Conserved stretches of the Dam1 C terminus bind Ndc80c such that phosphorylation of Dam1 serine residues 257, 265 and 292 by the mitotic kinase Ipl1/Aurora B can release this contact during error correction of mis-attached kinetochores. We integrate the structural results presented here into our current molecular model of the kinetochore–microtubule interface. The model illustrates how multiple interactions between Ndc80c, DASH/Dam1c and the microtubule lattice stabilize kinetochore attachments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

We present pyflosic, an open-source, general-purpose python implementation of the Fermi–Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation of chemistry framework (pyscf) electronic structure and quantum chemistry code. Thanks to pyscf, pyflosic can be used with any kind of Gaussian-type basis set, various kinds of radial and angular quadrature grids, and all exchange-correlation functionals within the local density approximation, generalized-gradient approximation (GGA), and meta-GGA provided in the libxc and xcfun libraries. A central aspect of FLO-SIC is the Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within pyflosic; they can also be optimized within pyflosic with an interface to the atomic simulation environment, a python library that provides a variety of powerful gradient-based algorithms for geometry optimization. Although pyflosic has already facilitated applications of FLO-SIC to chemical studies, it offers an excellent starting point for further developments in FLO-SIC approaches, thanks to its use of a high-level programming language and pronounced modularity.

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

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗
DOE OSTI2024

Development of Modified Perturbation Solutions to the One-Phase Stefan Problems With a Convective Boundary

The classical Stefan problem is used to track the moving solid-liquid interface during the freezing process. Perturbation theory has often been applied to find an approximate analytical solution due to the nonlinearity of the moving interface. However, the Stefan number (i.e., the sensible over latent heat) must be small and usually less than 0.01 to assume the perturbation expansion, which in turn limits the thermal engineering applications. In this study, a modified perturbation solution is developed by adding a correction term after the leading-order solution to be valid for a much wider range of Stefan numbers (i.e., 0.01 less than or equal to Ste less than or equal to 1). Specifically, a one-phase Stefan problem is first formulated subjected to a convective boundary in the Cartesian, cylindrical, and spherical coordinate systems for inward solidification. The leading-order solution is calculated based on the regular perturbation theory, while the correction term is obtained using the Monte-Carlo method and a multi-variant regression. Results show that the correction term has a linear relationship with the Stefan number and is not significantly influenced by the Biot number. The proposed modified perturbation solution can accurately and rapidly predict the nonlinear moving interface motion for the freezing process.

DIRECT ENERGY CONVERSION,MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Can We Fix It Automatically? Development of Fault Auto-Correction Algorithms for HVAC and Lighting Systems

A fault detection and diagnostics (FDD) tool is a type of energy management and information system designed to continuously identify the presence of faults and efficiency improvement opportunities through a one-way interface to the building automation system and application of automated analytics. Building owners and operators at the leading edge of technology adoption are using FDD tools to enable average whole-building portfolio savings of 8 percent. Although FDD tools can inform building operators of operational faults, currently a manual action is always required to correct faults and generate the associated energy savings. A subset of faults, however, such as biased sensors and manual override, can be addressed automatically, removing the need for operations and maintenance staff intervention. Automating this fault “correction” can significantly increase the savings generated by FDD tools and reduce the reliance on human intervention. Doing so is expected to advance the usability, as well as the technical and economic performance, of FDD technologies. In this paper, we present the development of 10 innovative fault auto-correction algorithms for HVAC and lighting systems. When the auto-correction routine is triggered, it will overwrite the control setpoints or other variables (via BACnet or other protocol) to implement the intended changes. These algorithms are able to automatically correct the faults or improve the operation associated with an incorrectly programmed schedule, override manual control, sensor bias, control hunting, rogue zone, and less aggressive setpoints/setpoints setback. The paper will also discuss the implementation of the auto-correction algorithms in FDD software products.

Lin, Guanjing↗
DOE OSTI2022

Extended defects in GaAs/GaAs 1-x Sb x /GaAs (001) heterostructures

The atomic-scale structure of extended defects in GaAs/GaAs 1-x Sb x /GaAs (001) heterostructures has been characterized using aberration-corrected scanning transmission electron microscopy. The defect located at the tensile-strained GaAs(cap)/GaAs 0.34 Sb 0.66 interface had no edge component in the projection plane and is identified as either a dissociated screw dislocation or a partial dislocation dipole. The associated intrinsic stacking fault is bounded by two 30° Shockley partial dislocations of opposite sign. Another defect, located at the compressively-strained GaAs 0.91 Sb 0.09 /GaAs(substrate) interface, is identified as a dissociated 90° dislocation. The associated intrinsic stacking fault is bounded by a 30° Shockley partial dislocation and a partial dislocation with a Burgers vector of either or , where a is the lattice constant. Unpaired atomic columns observed at the cores of the 30° Shockley partial dislocations indicate that both defects belong primarily to the glide set.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum communications work at SQMS

The Superconducting Quantum Materials and Systems (SQMS) Center is focused on advancing low-loss interconnectivity between quantum processing units (QPUs) to enable scalable quantum computing. In the short term, our goals include the development and optimization of 2D and 3D platforms with remotely entangled modules, refinement in microwave design and control schemes, and the achievement of high-fidelity quantum state transfer between superconducting quantum modules. Looking ahead, we aim to realize modular quantum computing with low-loss interconnects, maximize remote entanglement fidelity and implement robust quantum operations with error correction. We will leverage advanced microwave engineering and material science to optimize the performance of quantum interconnects and the coupling interfaces between the interconnects and the QPUs.

Vallières, André↗
DOE OSTI2024

Black Box Equations of State: Creating Semi-analytic Solutions to the Noh Problem and Verifying Equation of State Interfaces

The objective of this report is threefold. First, it details a method for deriving a semi-analytic solution to the Noh Problem when using a “black-box” equation of state. Such capability allows us to perform verification on complicated, more realistic equations of state. Examples include Steinberg equations of state for materials and tabulated equations of state. The second objective is to apply the methodology to verify the singularity-eos equation of state library. We do so by solving the Rankine-Hugoinot jump conditions for the Noh Problem, ensuring singularity derives the correct solution and comparing the error to an exact implementation of the equation of state. The third objective is to perform verification of the xRAGE Eulerian hydrodynamics code when interfaced with singularity. We provide the theory, analysis, documentation for a python implementation of the proposed solver, and verification results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Deep level transient spectroscopy investigation of ultra-wide bandgap ($\bar201$) and ($001$) β -Ga 2 O 3

Here, this work reports on a comprehensive examination of the electrical and thermal properties of vertical Schottky diodes fabricated on ($\bar201$) and ($001$)-oriented samples of β-Ga 2 O 3 . The temperature-dependent current–voltage (I–V) and capacitance–voltage (C–V) data were gathered and analyzed down to 60 K. Deep level transient spectroscopy (DLTS) was used to study bulk and interface defects in the two materials from approx. 325 K down to 60 K. In the bulk ($\bar201$) material, an electron trap was observed at E C -0.46 eV, with a capture cross section of 1.6 x 10 -14 cm 2 and a lambda-corrected maximum trap density of 9.08 x 10 15 cm -3 . These results and others indicate that the electron trap is a strong candidate for the well-known E1 defect in β-Ga 2 O 3 based on recent investigations. Additionally, in the ($\bar201$) material, the smooth modulation typical of interface states is evident at temperatures below 275 K. The ($001$) samples manifested what is likely the E2* electron trap at E C -0.68 eV, with a capture cross section of 1.64 x 10 -15 cm 2 and a lambda-corrected maximum trap density of 8.85 x 10 15 cm -3 . The presence of the E2* defect, in particular, is a contrast to the findings of recent DLTS investigations on β-Ga 2 O 3 , which report that E2* emerged only after low-energy proton irradiation. These results help to further map out the defect signatures found in β-Ga 2 O 3 materials, which are of vital importance in the design and fabrication of future β-Ga 2 O 3 devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗