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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 OSTI2023

Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing

Abstract SPPARKS is an open-source parallel simulation code for developing and running various kinds of on-lattice Monte Carlo models at the atomic or meso scales. It can be used to study the properties of solid-state materials as well as model their dynamic evolution during processing. The modular nature of the code allows new models and diagnostic computations to be added without modification to its core functionality, including its parallel algorithms. A variety of models for microstructural evolution (grain growth), solid-state diffusion, thin film deposition, and additive manufacturing (AM) processes are included in the code. SPPARKS can also be used to implement grid-based algorithms such as phase field or cellular automata models, to run either in tandem with a Monte Carlo method or independently. For very large systems such as AM applications, the Stitch I/O library is included, which enables only a small portion of a huge system to be resident in memory. In this paper we describe SPPARKS and its parallel algorithms and performance, explain how new Monte Carlo models can be added, and highlight a variety of applications which have been developed within the code.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accelerate microstructure evolution simulation using graph neural networks with adaptive spatiotemporal resolution

Abstract Surrogate models driven by sizeable datasets and scientific machine-learning methods have emerged as an attractive microstructure simulation tool with the potential to deliver predictive microstructure evolution dynamics with huge savings in computational costs. Taking 2D and 3D grain growth simulations as an example, we present a completely overhauled computational framework based on graph neural networks with not only excellent agreement to both the ground truth phase-field methods and theoretical predictions, but enhanced accuracy and efficiency compared to previous works based on convolutional neural networks. These improvements can be attributed to the graph representation, both improved predictive power and a more flexible data structure amenable to adaptive mesh refinement. As the simulated microstructures coarsen, our method can adaptively adopt remeshed grids and larger timesteps to achieve further speedup. The data-to-model pipeline with training procedures together with the source codes are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-Rate and Low-Temperature Fabrication of Cu(In,Ga)Se 2 Solar Cells Using AgBr Induced Recrystallization

We present results demonstrating a three-stage, high-rate, low-temperature deposition process for Cu(In,Ga)Se 2 solar cells including a recrystallization step after the second stage, catalyzed by AgBr. The entire deposition and recrystallization process takes place below 450 °C in less than 15 min. Device results with efficiencies exceeding 16% are shown. Here, we achieve very high levels of grain growth and a greater than a 5% absolute increase in device performance because of the recrystallization step relative to an identical process not involving AgBr.

14 SOLAR ENERGY↗
DOE OSTI2020

Ultra–fast, selective, non–melting, laser sintering of alumina with anisotropic and size–suppressed grains

In this paper, we report an ultra-fast sintering phenomenon of alumina achieved by the scanning laser irradiation method. Using CO 2 laser irradiation, we found that micrometer-sized alumina powder (d 50 = 1.2 µm) can be sintered close to full density within a few tens of seconds. The microstructure of laser-sintered alumina was different from that of the furnace-sintered alumina. The relative density and grain size of the laser-sintered alumina gradually decreased from the center of the laser beam to the edge. Anisotropy of the grain size was measured along and perpendicular to the scanning direction. This anisotropy decreased as the scanning speed decreased from 0.1 mm/s to 0.01 mm/s. The sintering master curve of grain size versus relative density, which reflects the sintering mechanism, was found to be affected by the laser scanning speed. When the laser scanning speed was 0.1 mm/s, grain size suppression was found for the almost fully dense alumina. However, at lower scanning speed (e.g., 0.01 mm/s), there was significant grain growth in the regions where the relative density was greater than 90%. Furthermore, these results clearly indicate that alumina can be sintered, in the solid-state, to a high density in a short time using scanning laser and the microstructure is different from the furnace-sintered alumina.

08 HYDROGEN↗
DOE OSTI2020

High-Energy X-Ray Diffraction Microscopy in Materials Science

High-energy diffraction microscopy (HEDM) is an implementation of three-dimensional X-ray diffraction microscopy. HEDM yields maps of internal crystal orientation fields, strain states, grain shapes and locations as well as intragranular orientation distributions, and grain boundary character. Because it is nondestructive in hard materials, notably metals and ceramics, HEDM has been used to study responses of these materials to external fields including high temperature and mechanical loading. Currently available sources and detectors lead to a spatial resolution of ~1 μm and an orientation resolution of <0.1°. With the penetration characteristic of high energies ( E ≥ 50 keV), sample cross-section dimensions of ~1 mm can be studied in materials containing elements across much of the Periodic Table. This review describes hardware and software associated with HEDM as well as examples of applications. Overall, these applications include studies of grain growth, recrystallization, texture development, orientation gradients, deformation twinning, annealing twinning, plastic deformation, and additive manufacturing. We also describe relationships to other X-ray-based methods as well as prospects for further development.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Optimization of Lithium Content and Sintering Additives in Tape Cast Lithium Garnet Electrolyte Sheets

The lithium garnet (LLZO) remains one of the most promising electrolyte materials for producing solid state batteries. Tape casting is one method for producing the thin ceramic electrolyte layer required for a high-performance solid state battery. Processing of LLZO is complicated by several factors including lithium volatilization, abnormal grain growth and phase instability. Many of these issues are exacerbated in tape cast sheets by the sheets' higher surface area to volume ratio, when compared to pellet processing methods. Here, we report on an environmentally friendly aqueous tape casting process for LLZO using methylcellulose as a binder and compare final sheet properties to other, solvent-based, options. Solids loading, binder content, dispersant composition, and wetting agent type are varied to improve ease of casting and enhance properties of the as-cast tape. Lithium content in sintered LLZO sheets is controlled by the inclusion of excess Li 2 CO 3 as lithium source in the ceramic tape itself and by a novel method of producing a lithium-saturated furnace atmosphere. Sintering time and temperature are optimized, and rapid thermal processing is investigated as a method of reducing lithium loss. Al 2 O 3 and MgO are examined for use as sintering additives. Characterization of LLZO sheets is performed with XRD, EIS and SEM. Li 2 CO 3 and sintering additive levels are optimized for ionic conductivity and density. The optimization effort improved the conductivity and density of 100µm thick sintered sheets to greater than 3x10 -4 S/cm conductivity and 90% density.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of Sodium Exposure on the Tensile Properties of Grade 91 steel

Two heats of G91 steel have been investigated in liquid sodium at 550- 650°C to understand their corrosion behaviour, microstructural evolution, and tensile properties. Sodium exposure experiments of subsized, sheet-type tensile specimens of G91 were performed in Argonne’s forced convection sodium materials testing loops, SMT-1 and SMT-2. Maximum exposure times of ~49,000 h at ~38,000 h, and ~20,000 h have been achieved at 550, 600, and 650°C, respectively. Thermal aging experiments of G91 steel were also conducted in parallel, and the results were compared with those of the sodium-exposed specimens to isolate the effect of thermal aging from the effect of sodium exposure. It was found that the yield stress and ultimate tensile strength of G91 were reduced by more than 50% after sodium exposures at 650°C due to decarburization. The reduction in tensile strength was accompanied by the dissolution of M 23 C 6 carbides and excessive grain growth. The effect of sodium at 550 and 600°C was insignificant for exposure times up to ~49,000 h and ~38,000 h, respectively. The effect of sodium on the microstructural stability and tensile properties of G91 is largely dependent on the carbon mass transfer in the alloy-sodium system.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Self-Healing Ceramics and Mechanical Metamaterials

We performed large scale molecular dynamics (MD) simulations and reactive & quantum molecular dynamics simulations to investigate: (1) faceting, grain growth, and crack healing in ceramics; (2) stress-release mechanism and healing in fibers; and (3) mechanical properties of two-dimensional metamaterials. We also designed highly accurate interatomic potentials and forces using artificial neural networks (ANN) and first-principles molecular dynamics simulation data for use in our MD and reactive MD simulations. We demonstrated the efficacy of modeling quantum materials atomistic simulation data using unsupervised deep learning approaches on a quantum computer. These achievements are elaborated in the following sections.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fuel Performance Calculations of Tagged UO 2 MiniFuel Disks

Isotopic taggants are being considered as a novel form of forensic identifiers for nuclear fuels. As part of this effort, eighteen tagged MiniFuel disks were irradiated in the High Flux Isotope Reactor at Oak Ridge National Laboratory. In this work, the BISON fuel performance code was used to recreate the pellets and predict their behavior and their post-irradiation material properties. These predictions are to serve as a baseline to help investigators identify results of interest during post-irradiation examination of actual MiniFuel disks. The simulation methodology and models are described herein, along with the individual disk predictions. Several general trends were identified in this analysis. Based on the models, it is predicted that the pellets’ internal temperatures will rise over time, fission gas release will remain constant at around 1%, regardless of the burnup, and no grain growth will occur in any of the disks. The reasons for these predictions are discussed below. Probable shortcomings in the BISON predictions are addressed, and future work is proposed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Evaluation of Doped-LaCrO3 ceramics for high temperature sensor applications

The main objective of this work was to investigate the applicability of the doped-LaCrO3 system for electrical interconnects and sensor applications at temperatures >800°C. Various A- and B-site doping strategies were investigated, and the effect on their electrical conductivity, Seebeck coefficient, and thermal coefficient of expansion were characterized up to 1500ºC. Solid-state, co-precipitation and sol gel methods were used to synthesize the compositions, and the chemical/thermal stability, microstructural evolution, sintering and grain growth kinetics were investigated for these compositions by XRD, SEM and Rietveld methods. The materials showing the greatest promise were included within thick film thermistor and thermocouple sensor designs that were tested to 1500ºC in various gas environments (various pO2 concentrations).

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Informing ARC divertor design and plasma facing material selection through integrated modeling

This INFUSE 2023 project between UCLA and Commonwealth Fusion Systems used computer modeling to test whether tungsten materials can survive in CFS's ARC fusion reactor divertor. The team simulated plasma conditions and material responses, finding that tungsten-rhenium alloys resist grain growth better than pure tungsten, and that hydrogen buildup depends more on particle flux than temperature. The work helps CFS design durable plasma-facing components for their fusion power plant.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High Temperature High Vacuum Mechanical Property Assessment of Zirconium Nuclear Fuel Cladding

This report presents the mechanical characterization of a specific Zry-4 cladding batch serving as the foundation for a diverse range of fuel performance research at Oak Ridge National Laboratory (ORNL). This effort supports research needs for the U.S. Department of Energy (DOE), particularly regarding evaluating accident tolerant fuel (ATF) cladding coating concepts, expanding understanding of cladding response to loss-of-coolant accidents (LOCA) transients, refining post-critical heat flux (CHF) limits (t@T), and upcoming irradiation campaigns. The central objective was to define the baseline performance of the substrate Zircaloy-4 (Zry-4) material leveraged across ORNL Advanced Fuel Campaign (AFC) efforts through controlled high-temperature vacuum tensile testing. This work begins to address gaps in existing models where implementation based on nominal heat-treatment labels, such as stress relief annealed (SRA), often fail to capture the interplay of recovery, recrystallization, and grain growth. To quantify this, data was benchmarked against the Pacific Northwest National Laboratory (PNNL) stress strain model to determine where this material falls in comparison to assumed values for materials in the same heat treatment regime. Analysis of the tensile data revealed that this specific SRA batch exhibits a transitional microstructural state best described by an effective cold-work (CW) parameter of 0.09, diverging from the previous estimation of 0.5 for SRA materials. Additionally, comparative testing of Cr coated specimens demonstrated no distinct difference in axial strength relative to the bare substrate. This suggests that the strengthening benefits of Cr coatings observed in burst scenarios are driven by residual stress mechanisms acting solely in the hoop direction.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

AdditiveFOAM

AdditiveFOAM is a continuum heat transfer and fluid flow code for metal additive manufacturing developed on the OpenFOAM CFD Framework. The main components of AdditiveFOAM include: a dynamic heat source model representing heat input from independently moving beams; a robust and efficient thermodynamic solver for solid-liquid phase change in metal alloys; a library to export thermal data to ExaCA— a cellular automata (CA) code used for predicting solidification grain growth. By integrating these capabilities, AdditiveFOAM offers valuable insights into the process-structure relationships of metal additive manufacturing components.

Coleman, John [Oak Ridge National Laboratory (ORNL↗
NASA NTRS1965

Brazing method produces solid-solution bond between refractory metals

Brazing two refractory metals by diffusion bonding minimizes distortion and avoids excessive grain growth in the metals. This method requires the selection of an interface metal that forms intermediate low-melting eutectics or solid solutions with the metals to be brazed.

Source record↗
NASA NTRS1967

Thoriated tungsten tube provides improved high temperature thermocouple sheath

Thermocouple tubing of thoriated tungsten with a very fine grain structure produces a small-diameter sheath capable of operating up to 5000 degrees R in a hydrogen and graphite environment. This tubing remains ductile and resists both grain growth and carbiding even after prolonged exposure to temperature.

Zellner, G. J.↗