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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Development of molecular dynamics potential for uranium silicide fuels

The use of uranium-silicide (U-Si) in place of uranium dioxide (UO{sub 2}) is one of the promising concepts being proposed to increase the accident tolerance of nuclear fuels for light water reactors. First-principles based density functional theory (DFT) electronic structure calculations may provide the most reliable information. However, it is probably not possible to obtain kinetic information such as amorphization under irradiation directly from DFT simulations due to size and time limitations. Thus, a more feasible way may be to employ molecular dynamics (MD) simulation. Unfortunately, so far no MD potential is available for U-Si to discover the underlying mechanisms. Here, we present our recent progress in developing a U-Si potential. The development is based on the Tersoff type potentials for single element U and Si. The Si potential is taken from the literature and a Tersoff type U potential is developed in this project. With the primary focus on the U{sub 3}Si{sub 2} phase, some other U-Si systems such as U{sub 3}Si are also included as a test of the transferability of the potentials for binary U-Si phases. Based on the potentials for unary U and Si, two sets of parameters for the binary U-Si system are developed using the Tersoff mixing rules and the cross-term fitting, respectively. The cross-term potential is found to give better results on the enthalpy of formation, lattice constants and elastic constants than those produced by the Tersoff mixing potential, with the reference data taken from either experiments or DFT calculations. In particular, the results on the formation enthalpy and lattice constants for the U{sub 3}Si{sub 2} phase and lattice constants for the high temperature U{sub 3}Si (h-U{sub 3}Si) phase generated by the cross-term potential agree well with experimental data. Reasonable agreements are also reached on the elastic constants of U{sub 3}Si{sub 2}, on the formation enthalpy for the low temperature U{sub 3}Si (m-U{sub 3}Si) and h-U{sub 3}Si phases, and on the lattice constants of m-U{sub 3}Si phase. All these phases are predicted to be mechanically stable. The unary U potential is also tested for three metallic U phases (α, β, γ). The potential is found capable to predict the cohesive energies well against experimental data for all three phases. It matches reasonably with previous experiments on the lattice constants and elastic constants of αU. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Importance of Standardizing Analytical Characterization Methodology for Improved Reliability of the Nanomedicine Literature

Understanding the interaction between biological structures and nanoscale technologies, dubbed the nano-bio interface, is required for successful development of safe and efficient nanomedicine products. The lack of a universal reporting system and decentralized methodologies for nanomaterial characterization have resulted in a low degree of reliability and reproducibility in the nanomedicine literature. As such, there is a strong need to establish a characterization system to support the reproducibility of nanoscience data particularly for studies seeking clinical translation. Here, we discuss the existing key standards for addressing robust characterization of nanomaterials based on their intended use in medical devices or as pharmaceuticals. We also discuss the challenges surrounding implementation of such standard protocols and their implication for translation of nanotechnology into clinical practice. We, however, emphasize that practical implementation of standard protocols in experimental laboratories requires long-term planning through integration of stakeholders including institutions and funding agencies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Tunable Crystallinity and Charge Transfer in Two‐Dimensional G‐Quadruplex Organic Frameworks

Abstract DNA G‐quadruplex structures were recently discovered to provide reliable scaffolding for two‐dimensional organic frameworks due to the strong hydrogen‐bonding ability of guanine. Herein, 2,7‐diaryl pyrene building blocks with high HOMO energies and large optical gaps are incorporated into G‐quadruplex organic frameworks. The adjustable substitution on the aryl groups provides an opportunity to elucidate the framework formation mechanism; molecular non‐planarity is found to be beneficial for restricting interlayer slippage, and the framework crystallinity is highest when intermolecular interaction and non‐planarity strike a fine balance. When guanine‐functionalized pyrenes are co‐crystallized with naphthalene diimide, charge‐transfer (CT) complexes are obtained. The photophysical properties of the pyrene‐only and CT frameworks are characterized by UV/Vis and steady‐state and time‐resolved photoluminescence spectroscopies, and by EPR spectroscopy for the CT complex frameworks.

Wu, Yi‐Lin↗
DOE OSTI2015

Residual stress within nanoscale metallic multilayer systems during thermal cycling

Projected applications for nanoscale metallic multilayers will include wide temperature ranges. Since film residual stress has been known to alter system reliability, stress development within new film structures with high interfacial densities should be characterized to identify potential long-term performance barriers. To understand factors contributing to thermal stress evolution within nanoscale metallic multilayers, stress in Cu/Nb systems adhered to Si substrates was calculated from curvature measurements collected during cycling between 25 °C and 400 °C. Additionally, stress within each type of component layers was calculated from shifts in the primary peak position from in-situ heated X-ray diffraction. The effects of both film architecture (layer thickness) and layer order in metallic multilayers were tracked and compared with monolithic Cu and Nb films. Analysis indicated that the thermoelastic slope of nanoscale metallic multilayer films depends on thermal expansion mismatch, elastic modulus of the components, and also interfacial density. The layer thickness (i.e. interfacial density) affected thermoelastic slope magnitude while layer order had minimal impact on stress responses after the initial thermal cycle. When comparing stress responses of monolithic Cu and Nb films to those of the Cu/Nb systems, the nanoscale metallic multilayers show a similar increase in stress above 200 °C to the Nb monolithic films, indicating that Nb components play a larger role in stress development than Cu. Local stress calculations from X-ray diffraction peak shifts collected during heating reveal that the component layers within a multilayer film respond similarly to their monolithic counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nitrogen effects on radiation response in 12Cr ferritic/martensitic alloys

Ferritic/martensitic steels are one of the best candidates for structural materials for high dose applications in next generation nuclear reactors. The composition of structural materials must be optimized for reliable service during irradiation. This study reports the effect of interstitial nitrogen on radiation response in 12Cr ferritic/martensitic HT9 steels having a controlled nitrogen concentration. Results show that a high amount of ‘free’ nitrogen in the matrix stabilizes the interstitial clusters which leads to (i) larger loop sizes (ii) lower loop density and (iii) slightly reduced radiation induced hardening. It also affects diffusion mechanism of Ni and formation of Ni/Si-rich precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning surrogates for ion energy–angle distributions in thermal and RF plasma sheaths

Ion energy–angle distributions (IEADs) at material surfaces are a critical input for plasma–material interaction (PMI) studies in fusion devices, yet they are computationally expensive to obtain using particle-in-cell (PIC) simulations. In this work, we develop a machine learning surrogate based on a deep deconvolutional neural network (DDeCNN) trained on large databases generated with the hPIC2 code. The surrogate is capable of reconstructing IEADs from sheath parameters for both thermal and radio-frequency (RF) plasmas, including cases with multiple ion species. Across thousands of test cases, the model achieves high accuracy, with over 97 % of predictions classified as good or average based on standard error metrics (MAE, MSE, L2). Even in the more challenging RF and multi-species regimes, the surrogate reliably captures the multi-peak structure of PIC results. Once trained, the surrogate produces IEADs in milliseconds on a common workstation, yielding speedups of six to seven orders of magnitude compared with running a full PIC simulation. This computational gain enables dense parameter scans and direct coupling of IEAD predictions with PMI and erosion models on whole-device scales in fusion-relevant conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Irradiation-Induced Structural Disorder and Its Influence on the Mechanical Response of Polycrystalline MoS2

Molybdenum disulfide (MoS2) thin films are widely used as dry-film lubricants and protective coatings in aerospace and other radiation-exposed environments. Conventional synthesis routes produce polycrystalline films whose grain boundaries and other native defects cause their mechanical and tribological behavior to differ substantially from that of ideal single crystals. Under irradiation, these films progressively evolve from polycrystalline structures, composed of layered MoS2 grains, into highly disordered and eventually amorphous structures, altering both their tribological performance and mechanical integrity. Here, we employ reactive atomistic simulations to investigate irradiation-driven structural evolution in bulk polycrystalline MoS2. Using controlled primary knock-on atom (PKA) events, we characterize the progressive transition from a polycrystalline microstructure to an amorphous network by tracking defect accumulation and structural disorder. We then establish how this transition modifies the dominant deformation mechanisms and the temperature-dependent tensile response. Specifically, irradiation suppresses interlayer sliding and delamination, mechanisms which facilitate the deformation of the pristine polycrystal, resulting in defect-induced hardening. Broadly, our results establish direct process–structure–property relationships linking irradiation-induced defect accumulation, microstructural evolution, deformation mechanisms, and mechanical behavior, providing an atomistic framework for understanding the structural integrity and long-term reliability of irradiated MoS2 coatings.

Moore, Daniel [Sandia National Laboratories (SNL)]↗
DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

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

Extreme fast charging of commercial Li-ion batteries via combined thermal switching and self-heating approaches

Abstract The mass adoption of electric vehicles is hindered by the inadequate extreme fast charging (XFC) performance (i.e., less than 15 min charging time to reach 80% state of charge) of commercial high-specific-energy (i.e., >200 Wh/kg) lithium-ion batteries (LIBs). Here, to enable the XFC of commercial LIBs, we propose the regulation of the battery’s self-generated heat via active thermal switching. We demonstrate that retaining the heat during XFC with the switch OFF boosts the cell’s kinetics while dissipating the heat after XFC with the switch ON reduces detrimental reactions in the battery. Without modifying cell materials or structures, the proposed XFC approach enables reliable battery operation by applying <15 min of charge and 1 h of discharge. These results are almost identical regarding operativity for the same battery type tested applying a 1 h of charge and 1 h of discharge, thus, meeting the XFC targets set by the United States Department of Energy. Finally, we also demonstrate the feasibility of integrating the XFC approach in a commercial battery thermal management system.

25 ENERGY STORAGE↗
DOE OSTI2011

Simulation of the Manufacturing of Non-Crimp Fabric-Reinforced Composite Wind Turbine Blades to Predict the Formation of Wave Defects

NCFs (Non-Crimp Fabrics) are commonly used in the design of wind turbine blades and other complex systems due to their ability to conform to complex shapes without the wrinkling that is typically experienced with woven fabrics or prepreg tapes. In the current research, a form of vacuum assisted resin transfer molding known as SCRIMP registered is used to manufacture wind turbine blades. Often, during the compacting of the fabric layers by the vacuum pressure, several plies may bunch together out-of-plane and form wave defects. When the resin is infused, the areas beneath the waves become resin rich and can compromise the structural integrity of the blade. A reliable simulation tool is valuable to help predict where waves and other defects may appear as a result of the manufacturing process. Forming simulations often focus on the in-plane shearing and tensile behavior of fabrics and do not necessarily consider the bending stiffness of the fabrics, which is important to predict the formation of wrinkles and/or waves. This study incorporates experimentally determined in-plane shearing, tensile, and bending stiffness information of NCFs into a finite element model (ABAQUS/Explicit) of a 9-meter wind turbine blade to investigate the mechanical behaviors that can lead to the formation of waves as a result of the manufacturing process.

17 WIND ENERGY↗
DOE OSTI2023

Optoelectronic and structural characterization of trapezoidal defects in 4H-SiC epilayers and the effect on MOSFET reliability

To this day, trapezoidal defects are found in clusters and high counts in wafers representing the industry standard in terms of material quality being produced. This study sheds light on the nature, origin, behavior, and impact of this defect on device yield and reliability. Trapezoidal defects in 4H-SiC epitaxial layers were investigated by photoluminescence (PL) imaging, scanning electron microscopy (SEM), cathodoluminescence spectrum imaging (CLSI), SEM electron beam induced current (EBIC) imaging, and by transmission electron microscopy (TEM) observation. The bar-shaped stacking faults were identified by the PL and CL measurements with a peak emission wavelength of 420 and 450 nm. An optoelectronic behavioral study based on the recombination enhanced dislocation glide mechanism revealed how expanding dislocations and stacking faults interact with each other. Combining the luminescence and microscopy results, the nature of the stacking faults was identified as being a combination of Shockley-type and Frank-type stacking faults. The TEM analysis showed that these defects originate from the substrate and the stacking sequences of some of the faults were determined as (…2, 4, 2…) and (…2, 3, 2…) in the Zhdanov's notation by high-resolution TEM. The origin of this defect is speculated based on our results and previous reports. The EBIC imaging showed that the high density of SFs in these towers is a strong site of carrier recombination, which presumably has an impact on the transfer characteristics of SiC devices. Furthermore, these defects have shown to impact metal oxide semiconductor field effect transistors electrical performance via an increase in the on-state resistance depending on the coverage percentage of the tower of defects in the active area of the device.

4H-SiC↗
DOE OSTI2016

Physical properties of star clusters in the outer LMC as observed by the DES

The Large Magellanic Cloud (LMC) harbors a rich and diverse system of star clusters, whose ages, chemical abundances, and positions provide information about the LMC history of star formation. We use Science Verification imaging data from the Dark Energy Survey to increase the census of known star clusters in the outer LMC and to derive physical parameters for a large sample of such objects using a spatially and photometrically homogeneous data set. Our sample contains 255 visually identified cluster candidates, of which 109 were not listed in any previous catalog. We quantify the crowding effect for the stellar sample produced by the DES Data Management pipeline and conclude that the stellar completeness is < 10% inside typical LMC cluster cores. We therefore develop a pipeline to sample and measure stellar magnitudes and positions around the cluster candidates using DAOPHOT. We also implement a maximum-likelihood method to fit individual density profiles and colour-magnitude diagrams. For 117 (from a total of 255) of the cluster candidates (28 uncatalogued clusters), we obtain reliable ages, metallicities, distance moduli and structural parameters, confirming their nature as physical systems. The distribution of cluster metallicities shows a radial dependence, with no clusters more metal-rich than [Fe/H] ~ -0.7 beyond 8 kpc from the LMC center. Furthermore, the age distribution has two peaks at ≃ 1.2 Gyr and ≃ 2.7 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Towards a Scalable and Reliable Real Time In-Network Data Analysis Infrastructure

The smart grid applications requires real time analysis, response within the order of milliseconds and high-reliability because of the mission critical structure of the power grid system. The only way to satisfy these requirements is in network data analysis and build-in redundancy routing for failures. To achieve this, we propose a data dissemination system that builds routes using network flow algorithms, have in network processing of the data and utilize data encoding to cope with high latencies.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Probability of Detection Study to Assess the Performance of Nondestructive Inspection Methods for Wind Turbine Blades.

Wind turbine blades pose a unique set of inspection challenges that span from very thick and attentive spar cap structures to porous bond lines, varying core material and a multitude of manufacturing defects of interest. The need for viable, accurate nondestructive inspection (NDI) technology becomes more important as the cost per blade, and lost revenue from downtime, grows. NDI methods must not only be able to contend with the challenges associated with inspecting extremely thick composite laminates and subsurface bond lines, but must also address new inspection requirements stemming from the growing understanding of blade structural aging phenomena. Under its Blade Reliability Collaborative program, Sandia Labs quantitatively assessed the performance of a wide range of NDI methods that are candidates for wind blade inspections. Custom wind turbine blade test specimens, containing engineered defects, were used to determine critical aspects of NDI performance including sensitivity, accuracy, repeatability, speed of inspection coverage, and ease of equipment deployment. The detection of fabrication defects helps enhance plant reliability and increase blade life while improved inspection of operating blades can result in efficient blade maintenance, facilitate repairs before critical damage levels are reached and minimize turbine downtime. The Sandia Wind Blade Flaw Detection Experiment was completed to evaluate different NDI methods that have demonstrated promise for interrogating wind blades for manufacturing flaws or in-service damage. These tests provided the Probability of Detection information needed to generate industry-wide performance curves that quantify: 1) how well current inspection techniques are able to reliably find flaws in wind turbine blades (industry baseline) and 2) the degree of improvements possible through integrating more advanced NDI techniques and procedures. _____________ S a n d i a N a t i o n a l L a b o r a t o r i e s i s a m u l t i m i s s i o n l a b o r a t o r y m a n a g e d a n d o p e r a t e d b y N a t i o n a l T e c h n o l o g y a n d E n g i n e e r i n g S o l u t i o n s o f S a n d i a , L L C , a w h o l l y o w n e d s u b s i d i a r y o f H o n e y w e l l I n t e r n a t i o n a l , I n c . , f o r t h e U . S . D e p a r t m e n t o f E n e r g y ' s N a t i o n a l N u c l e a r S e c u r i t y A d m i n i s t r a t i o n u n d e r c o n t r a c t D E - N A 0 0 0 3 5 2 5 .

17 WIND ENERGY↗
DOE OSTI2019

Crack Resistance of a Shaft in Flexure with Rotation

For more reliable prediction of the life of structural elements, an energy criterion of crack resistance corresponding to nonlinear failure mechanics is proposed: the critical effective shape energy. On the basis of fatigue tests of 15 model shaft elements in flexure with rotation, the crack resistance of the shaft is assessed as a function of the depth of the annular cracks.

42 ENGINEERING↗
DOE OSTI2019

INL High-Performance and Sustainable Building Strategy

High-performance buildings are reliable, cost-effective, and sustainable structures that minimize energy and water use, reduce solid waste and pollutant emissions, and limit the depletion of natural resources while also providing a thermally and visually comfortable working environment that increases productivity for building occupants. As Idaho National Laboratory (INL) is the nation’s premier nuclear energy research laboratory, the physical infrastructure requires continual updating and re-purposing to help accomplish that mission. INL’s infrastructure must incorporate high-performance sustainable design features to be fiscally responsible and reflect an image of innovation to the public and prospective employees. INL is a large consumer of energy with annual energy costs exceeding $9M. In the current fiscal reality and with energy costs constantly increasing, this High-Performance and Sustainable Building Strategy will help engineering and construction project teams design facilities that are sustainable and will help to reduce life-cycle operating costs while providing INL employees with a safe and healthy working environment. With these goals in mind, the recommendations described in this document are intended to form INL’s foundation for sustainable and high-performance building standards. This strategy incorporates the latest federal and Department of Energy (DOE) orders and directives including Executive Order (EO) 13834, “Efficient Federal Operations” and its associated implementing instructions, DOE Order 436.1, “Departmental Sustainability,” the DOE Sustainability Report and Implementation Plan (SRIP), the INL Site Sustainability Plan (SSP), and Code of Federal Regulations (CFR). This document identifies the requirements of the Guiding Principles for Sustainable Federal Buildings (Guiding Principles) and briefly highlights the requirements of Leadership in Energy and Environmental Design (LEED®) Gold certification. LEED Gold certification, while optional, can be used to meet many of the requirements of the Guiding Principles.

13834↗
DOE OSTI2019

EFCOG Best Practice #65 Engineering Calculations

The purpose of this paper is to present guidance for developing engineering calculations to assure that such technical documents meet the quality requirements of 10 CFR 830 and DOE O 414.1C. More specifically, this paper presents guidance related to the following general topics: Development; Design Input/Assumptions; Documentation/Content; Format; Rigor; Review/Verification; Approval; Revisions. Guidance for this paper was also taken from ASME NQA-1, Quality Assurance Requirements for Nuclear Facility Applications and its predecessor ANSI N45.2.11, Quality Assurance Requirements for the Design of Nuclear Power Plants. These standards clearly point to what can be described as a graded approach. This guidance presented in this paper is intended to apply to safety related structures, systems and components (SSCs) whose reliable performance prevents or mitigates accidents that could cause undue risk to the health and safety of the public. Extension beyond this scope to non-safety related SSCs represents good engineering practice.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗