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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electron beam surface remelting enhanced corrosion resistance of additively manufactured Ti-6Al-4V as a potential in-situ re-finishing technique

This study explores the effect of surface re-finishing on the corrosion behavior of electron beam manufactured (EBM) Ti-G5 (Ti-6Al-4V), including the novel application of an electron beam surface remelting (EBSR) technique. Specifically, the relationship between material surface roughness and corrosion resistance was examined. Surface roughness was tested in the as-printed (AP), mechanically polished (MP), and EBSR states and compared to wrought (WR) counterparts. Electrochemical measurements were performed in chloride-containing media. It was observed that surface roughness, rather than differences in the underlying microstructure, played a more significant role in the general corrosion resistance in the environment explored here. While both MP and EBSR methods reduced surface roughness and enhanced corrosion resistance, mechanical polishing has many known limitations. The EBSR process explored herein demonstrated positive preliminary results. The surface roughness (R a ) of the EBM-AP material was considerably reduced by 82%. Additionally, the measured corrosion current density in 0.6 M NaCl for the EBSR sample is 0.05 µA cm –2 , five times less than the value obtained for the EBM-AP specimen (0.26 µA cm –2 ).

42 ENGINEERING↗
DOE OSTI2024

Approaches for the Simulation of Coupled Processes in Evolving Fractured Porous Media Enabled by Exascale Computing

Models have historically represented fractured porous media with continuum descriptions that characterize the media using bulk parameters. The impact of small-scale features is not captured in these models, although they may be controlling the performance of subsurface applications. Pore-scale models can simulate processes in small-scale features by representing the pore space geometry explicitly but are computationally expensive for large domains. The alternative multiscale approach entails the combination of pore-scale and continuum-scale descriptions in a single framework. We use Chombo-Crunch, a computational capability that discretizes complex geometries with an adaptive, embedded boundary method to contrast these two approaches. Chombo-Crunch takes advantage of recent computational performance and memory bandwidth improvements resulting from the emergence of exascale computing resources. These combined improvements enable the efficient simulation of reactive transport in fractured media with a high degree of fidelity and the ability to capture the control small-scale processes exert on the overall medium evolution.

42 ENGINEERING↗
DOE OSTI2021

Advancements in modeling fuel pulverization and cladding behavior during a LOCA

During a loss of coolant accident (LOCA), there is the possibility of nuclear fuel rods to undergo a three step process known as fuel fragmentation, relocation, and dispersal (FFRD). The chance of FFRD occurring increases as the fuel burnup increases. To support the nuclear industry's desire to increase the discharge burnup of nuclear fuels in light water reactors (LWRs) it is imperative to understand the mechanisms driving the evolution of FFRD. In this work, a multiscale modeling modeling approach is used to garner insight into underlying mechanisms leading to the ne fragmentation (also known as pulverization) of nuclear fuel during a LOCA. This report includes a summary of the atomistic and phase-field studies to develop a new pulverization criterion for use in the engineering scale Bison fuel performance code. Details are also provided on cladding modeling improvements related to hydrogen/hydride embrittlement and damage, and anisotropic thermal creep. The new models are used on the existing integral and separate effects LOCA validation cases available in Bison.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Understanding formation mechanisms of intermetallic compounds in dissimilar Al/steel joint processed by resistance spot welding

Here, this paper confirmed the formation mechanism of intermetallic compounds (IMCs) in Al/steel resistance spot welds with transmission electron microscopy, electron backscatter diffraction, nanoindentation and thermodynamic calculations. In particular, the formation of AlFe with BCC_B2 structure, which is not commonly seen in welds, was identified. The formation mechanism of IMCs at the high welding energy region is described as follows. Al 13 Fe 4 first nucleates from the Al side, followed by Al 5 Fe 2 growth with Fe atoms accumulating at the Al 13 Fe 4 grain boundaries. Then, Al 5 Fe 2 grains grow continuously to coarse columnar grains, and AlFe forms at the interface of Al 5 Fe 2 grains and the ferrite phase. Lastly, the needle-like Al 13 Fe 4 forms in the cooling process. At the middle welding energy region, only equiaxed Al 5 Fe 2 and small Al 13 Fe 4 grains are formed at the interface because of the lower diffusion rates of Al and Fe, hence postponing the growth of Al 5 Fe 2 and Al 13 Fe 4 . At the low welding energy region, only sporadic Al 5 Fe 2 and Al 13 Fe 4 grains are formed surrounded by the Al phase.

42 ENGINEERING↗
DOE OSTI2021

Data-driven chemical kinetic reaction mechanism for F-24 jet fuel ignition

A data-driven chemical kinetic mechanism for the military version of Jet A, F-24, is developed for numerical simulations of the ignition process. The main purpose of this study is to obtain a practical F-24 mechanism across wide temperature and equivalence ratio ranges, with a particular focus on the negative temperature coefficient and low temperature regions. The new mechanism (ARLMech-HC-F24) is based on the HyChem model of a similar fuel and optimized using a micro-genetic algorithm against an experimental ignition delay data set of the target fuel. The development and optimization processes include reaction selection, population creation, shuffled tournament implementation based on a merit function, and child-individual creation for the next generation. Several techniques and parameters are proposed to generate an accurate mechanism through an efficient process. The newly introduced data-driven mechanism based on these techniques shows better merit value convergence and represents the ignition behavior more accurately than that without the techniques. This practical mechanism is suitable for the numerical simulations of the F-24 or Jet A ignition problem, and the suggested strategies can be employed in similar problems of rate coefficients estimation.

42 ENGINEERING↗
DOE OSTI2020

Void coalescence and ductile failure in IN718 investigated via high-energy synchrotron X-ray tomography and diffraction

Ductile failure through the growth and coalescence of voids is of particular relevance for many engineering materials. Yet, the lack of experimental measurements of the mechanical state of the material at an appropriate length scale has limited further understanding of the regime of ductile failure. In this study, local grain-scale experimental measurements are used to determine their relevance for describing and predicting ductile failure. Additive manufactured materials, due to the presence of inherent porosity, as well as the ability to tailor internal porosity, provides a promising avenue to study ductile failure. Selective laser melting is used to manufacture a specially designed specimen with two large, internal voids, in addition to the natural porosity, which is characteristic to the production process. The initial porosity and its evolution upon tensile loading are characterized via micro tomography. Several locations of void coalescence are captured in the sample, revealing activity of multiple modes of failure. Finite element simulations, with a simplified J2 plasticity model, instantiated with the initial void structure, is deployed, in which geometric localizations of stress concentration corresponded with experimentally observed sites of coalescence but was inadequate in capturing the appropriate failure mechanism. Furthermore, from the experimental results of the far-field high-energy diffraction microscopy, the heterogeneous micromechanical state is identified and tracked around voids due to the local grain interactions. These experiments determine narrow bands of low stress triaxiality, at the onset of failure, which highlight the path of coalescence through intervoid shearing. Diffraction spot spreading analysis aided characterization of intragranular plasticity and strain heterogeneity, which can be coupled with high triaxiality to form the conditions inducive for coalescence through intervoid necking. In this study, the experimentally determined grain-scale description of the micromechanical state provides a physical basis that can accurately capture both the sites and the mechanism of void coalescence at the onset of ductile failure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Processing of tungsten through electron beam melting

Additive manufacturing (AM) presents a new design paradigm for the manufacture of engineering materials through the layer-by-layer approach combined with welding theory. In the instance of difficult to process materials such as tungsten and other refractory metals, AM offers an opportunity for radical redesign of critical components for next-generation energy technologies including fusion. In this work, electron beam powder bed fusion (EB-PBF) is applied to process pure tungsten to study the influence of process parameters on the defect density of the material. Here, an in-situ image analysis algorithm is applied to pure tungsten for the first time, and is used to visualize the defect structure in AM tungsten. Finally, a cracking mechanism for AM tungsten is proposed, and suggestions for suppression of cracks in pure tungsten are offered.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A novel approach for adaptive skeleton toolpath generation

Industry 4.0 is revolutionizing manufacturing through the integration of automation and real-time data sharing in cyber-physical systems. At the forefront of this revolution is large-format additive manufacturing. In large-format printing, parts are often designed to be an even number of beads wide to produce a completely dense part. However, voids can still arise. This is often due to the part not being an even number of bead widths wide in some areas, or in geometry containing acute angles, as the process of generating closed contours cannot completely fill the space. Voids can be tolerated in smaller models, but in large-format additive manufacturing they may cause mechanical defects. To fill these voids, open loop paths called skeletons are often used, but they are typically limited by the physical constraints defined in the slicing software. To address this, researchers at Oak Ridge National Laboratory have extended skeleton toolpaths via an adaptive methodology. These adaptive skeletons were found to better fill void spaces through manipulation of physical parameters of the build process and were calculated as part of the slicing process.

42 ENGINEERING↗
DOE OSTI2021

Advancements in modeling fuel pulverization and cladding behavior during a LOCA

During a loss-of-coolant accident (LOCA), it is possible for nuclear fuel rods to undergo a three-step process known as fuel fragmentation, relocation, and dispersal (FFRD). The chance of FFRD occurring increases as the fuel burnup increases. To support the nuclear industry's desire to increase the discharge burnup of nuclear fuels in light-water reactors (LWRs), it is imperative to understand the mechanisms driving the evolution of FFRD. In this work, a multiscale modeling approach is used to garner insight into underlying mechanisms leading to the fine fragmentation (also known as pulverization) of nuclear fuel during a LOCA. This report includes a summary of the atomistic and phase-field studies to develop a new pulverization criterion for use in the engineering-scale Bison fuel performance code. Details are also provided on cladding model improvements related to hydrogen/hydride embrittlement and damage and anisotropic thermal creep. The new models are used on the existing integral and separate effects LOCA validation cases available in Bison.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

System and method for portable multi-band black body simulator

The present disclosure relates to an apparatus for simulating a black body spectrum. The apparatus makes use of a broadband light source and a light guide configured to receive light generated by the light source and to generate first and second optical signals. A first signal processing subsystem may be used to enable adjustment of both a signal spectrum and an intensity of the first optical signal. A second signal processing subsystem may be used to enable adjustment of both a signal spectrum and an intensity of the second optical signal. A beam cube may be used to combine the first and second optical signals to produce a final light output signal having a desired signal spectrum and a desired intensity.

42 ENGINEERING↗
DOE OSTI2021

Evaluation of pressure reconstruction techniques for Model Order Reduction in incompressible convective heat transfer

This paper compares pressure reconstruction strategies in Model Order Reduction for incompressible flows with convective heat transfer. The Navier-Stokes equation are reduced along with the passive scalar transport equation for the temperature using the POD-Galerkin technique. Six different pressure reconstruction methods are evaluated, two of which are novel to the best of the authors’ knowledge. Accurate pressure reconstruction is key to avoid error buildup in when solving for the conservation of linear momentum at the reduced level. The six approaches are compared using Direct Numerical Simulations of convective heat exchange processes in a 3D Backward Facing Step with a heated cylinder. Additionally, when comparing time-averaged metrics, we observe that the reconstruction methods that approximate the reduced pressure field using techniques borrowed from full order models (mechanical analogy, pressure Poisson, and velocity supremizers) yield higher errors than the methods that seek to stabilize the reduced systems (reduced residual stabilization, artificial divergence, and Uzawa operator).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Elucidating the Onset of Plasticity in Sliding Contacts Using Differential Computational Orientation Tomography

Abstract Depending on the mechanical and thermal energy introduced to a dry sliding interface, the near-surface regions of the mated bodies may undergo plastic deformation. In this work, we use large-scale molecular dynamics simulations to generate “differential computational orientation tomographs” (dCOT) and thus highlight changes to the microstructure near tribological FCC alloy surfaces, allowing us to detect subtle differences in lattice orientation and small distances in grain boundary migration. The analysis approach compares computationally generated orientation tomographs with their undeformed counterparts via a simple image analysis filter. We use our visualization method to discuss the acting microstructural mechanisms in a load- and time-resolved fashion, focusing on sliding conditions that lead to twinning, partial lattice rotation, and grain boundary-dominated processes. Extracting and laterally averaging the color saturation value of the generated tomographs allows us to produce quantitative time- and depth-resolved maps that give a good overview of the progress and severity of near-surface deformation. Corresponding maps of the lateral standard deviation in the color saturation show evidence of homogenization processes occurring in the tribologically loaded microstructure, frequently leading to the formation of a well-defined separation between deformed and undeformed regions. When integrated into a computational materials engineering framework, our approach could help optimize material design for tribological and other deformation problems. Graphic Abstract .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic/molecular layer deposition for energy storage and conversion

Energy storage and conversion systems, including batteries, supercapacitors, fuel cells, solar cells, and photoelectrochemical water splitting, have played vital roles in the reduction of fossil fuel usage, addressing environmental issues and the development of electric vehicles. The fabrication and surface/interface engineering of electrode materials with refined structures are indispensable for achieving optimal performances for the different energy-related devices. Atomic layer deposition (ALD) and molecular layer deposition (MLD) techniques, the gas-phase thin film deposition processes with self-limiting and saturated surface reactions, have emerged as powerful techniques for surface and interface engineering in energy-related devices due to their exceptional capability of precise thickness control, excellent uniformity and conformity, tunable composition and relatively low deposition temperature. In the past few decades, ALD and MLD have been intensively studied for energy storage and conversion applications with remarkable progress. In this work, we give a comprehensive summary of the development and achievements of ALD and MLD and their applications for energy storage and conversion, including batteries, supercapacitors, fuel cells, solar cells, and photoelectrochemical water splitting. Moreover, the fundamental understanding of the mechanisms involved in different devices will be deeply reviewed. Furthermore, the large-scale potential of ALD and MLD techniques is discussed and predicted. Finally, we will provide insightful perspectives on future directions for new material design by ALD and MLD and untapped opportunities in energy storage and conversion.

25 ENERGY STORAGE↗
DOE OSTI2025

Site-Selective Polar Compensation of Mott Electrons in a Double-Perovskite Heterointerface

Double-perovskite oxides (DPOs) with two transition metal ions ($A_{2}BB'O_{6}$) offer a fascinating platform for exploring exotic physics and practical applications. Studying these DPOs as ultrathin epitaxial films on single crystalline substrates can add another dimension to engineering electronic, magnetic, and topological phenomena. Understanding the consequence of polarity mismatch between the substrate and the DPO would be the first step toward this broad goal. Here, we investigate this by studying the interface between a prototypical insulating DPO $Nd_{2}NiMnO_{6}$ and a wide band gap insulator $SrTiO_{3}$. The interface is found to be insulating in nature. By combining several experimental techniques and density functional theory, we establish a site-selective charge compensation process that occurs explicitly at the Mn site of the film, leaving the Ni sites inert. We further demonstrate that such surprising selectivity, which cannot be explained by existing mechanisms of polarity compensation, is directly associated with their electronic correlation energy scales. This study establishes the crucial role of Mott physics in polar compensation process and paves the way for designer doping strategies in complex oxides.

density functional theory↗
DOE OSTI2023

Investigation on the explosion dynamics of large-format lithium-ion pouch cells

Explosion is the most extreme case of thermal runaway of lithium-ion (Li-ion) batteries. In this study, explosion dynamics of large-format Li-ion cells are investigated experimentally and numerically. Overcharge-to-explosion tests are conducted on 40 Ah Li-ion cells with Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 cathode. Based on the explosion physics, shockwave and detonation models are used to characterize the shock effect of the cell explosion and evaluate the explosion equivalent. Von Neumann peak is observed on the pressure curves, and the shockwave velocity is supersonic at this time; the unwrinkled spherical flame phenomenon observed in the experiment indicates that it is detonation. Additionally, a geometric model is established based on the real testing scenario, and the explosion behavior is numerically studied. The characteristics of the explosion dynamics process are interpreted and the propagation mechanism of the shockwave are revealed; the deflagration to detonation transition (DDT) phenomenon in this process is caused by the formation of “hot spots”, and the explosion of the cells eventually turns into stable combustion. Here this study fills the gap in the research on thermal runaway of Li-ion cells, especially in the extreme cases of fire and explosion, and provide useful guidance for battery safety.

42 ENGINEERING↗
DOE OSTI2021

Investigation of turbulent inflow specification in Euler–Lagrange simulations of mid-field spray

The process of atomization of a liquid jet by a parallel high-speed gas stream results in a spray, whose downstream development is of considerable interest to several applications. The round jet spray can be spatially divided into (i) a near-field (near-nozzle) region of liquid atomization and (ii) a downstream mid-field region of fully-dispersed droplets. In order to accurately model mid-field droplet dispersion, this work aims at developing a rigorous and robust injection model for Euler–Lagrange spray simulations. Results from experiments are used to obtain the relevant droplet number density, size distribution, and mean and standard deviation velocity distributions of the injection model, systematically in a step-by-step process. Two-phase large eddy simulations are performed by stochastically generating the Lagrangian droplets at the inlet of the mid-field region. Number flux, diameter distribution, mean velocity, and other time-averaged statistics at several downstream locations are shown to agree well with the corresponding experimental data.

42 ENGINEERING↗
DOE OSTI2025

Tightening the thermodynamic uncertainty relations with null-entropy events: What we learn when nothing happens

Fluctuation theorems establish that thermodynamic processes at the microscale can occasionally result in negative entropy production. At the microscale, another distinct possibility becomes more likely: processes where no entropy is produced overall. In this work, we explore the constraints imposed by such null-entropy events on the fluctuations of thermodynamic currents. By incorporating the probability of null-entropy events, we obtain tighter bounds on finite-time thermodynamic uncertainty relations derived from fluctuation theorems. We validate this framework using an example of a qudit SWAP engine.

FOS: Physical sciences↗
DOE OSTI2020

Engineered Barrier System Research Activities at LBNL (FY2020 Progress Report)

The design of a radioactive waste repository typically involves a multi-barrier system, including the natural barrier system (NBS), i.e., the host rock and its surrounding subsurface environment, and an engineered barrier system (EBS). The EBS is to be constructed from the man-made, engineered materials placed within a repository. The repository includes the waste form, waste canisters, buffer materials, backfill, and seals. The most common buffer material for EBS is compacted bentonite, which features low permeability and high retardation of radionuclides. Extensive studies concerning the behavior of bentonite backfill in crystalline and argillite/shale geologic environments for nuclear waste disposal have been conducted by means of laboratory experiments, numerical modeling, and large-scale in situ tests in Underground Research Laboratories (URLs) in Switzerland, France, Belgium, and Japan. This report includes the results of LBNL’s research activities conducted according to the objectives and scope of the work packages “SF-20LB01030802 Engineered Barrier System R&D - LBNL” and “SF-20LB01030806 Engineered Barrier System International Collaborations - LBNL” of the Spent Fuel and Waste Science and Technology (SFWST) (formerly called Used Fuel Disposal) Campaign of the Department of Energy’s (DOE) Office of Nuclear Energy. LBNL research studies included laboratory scale tests and modeling of the evolution of the EBS bentonite and associated coupled processes, and impacts of high temperature on parameters and processes relevant to the performance of crystalline and argillite repositories, including the evaluation of the technical basis for applying the maximum allowable temperature. The results of these studies are being addressing the technical elements necessary to evaluate the EBS design concepts. Emphasis is on the study of thermal, mechanical, and chemical processes that influence the performance of EBS, and the development of modeling capability for reliable assessment of these processes, and ultimately supporting the development of the GDSA model with detailed coupled THMC process models.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗