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DOE OSTI2018

The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities

The IMAGINE and MaNDi instruments, located at Oak Ridge National Laboratory High Flux Isotope Reactor and Spallation Neutron Source, respectively, are powerful tools for determining the positions of hydrogen atoms in biological macromolecules and their ligands, orienting water molecules, and for differentiating chemical states in macromolecular structures. The possibility to model hydrogen and deuterium atoms in neutron structures arises from the strong interaction of neutrons with the nuclei of these isotopes. Positions can be unambiguously assigned from diffraction studies at the 1.5–2.5 Å resolutions, which are typical for protein crystals. Neutrons have the additional benefit for structural biology of not inducing radiation damage to protein crystals, which can be critical in the study of metalloproteins. Here we review the specifications of the IMAGINE and MaNDi beamlines and illustrate their complementarity. IMAGINE is suitable for crystals with unit cell edges up to 150 Å using a quasi-Laue technique, whereas MaNDi provides neutron crystallography resources for large unit cell samples with unit cell edges up to 300 Å using the time of flight (TOF) Laue technique. The microbial culture and crystal growth facilities which support the IMAGINE and MaNDi user programs are also described.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Two-Phase Turbulence Statistics from High Fidelity Dispersed Droplet Flow Simulations in a Pressurized Water Reactor (PWR) Sub-Channel with Mixing Vanes

In the dispersed flow film boiling regime (DFFB), which exists under post-LOCA (loss-of-coolant accident) conditions in pressurized water reactors (PWRs), there is a complex interplay between droplet dynamics and turbulence in the surrounding steam. Experiments have accredited particular significance to droplet collision with the spacer-grids and mixing vane structures and their consequent positive feedback to the heat transfer recorded in the immediate downstream vicinity. Enabled by high-performance computing (HPC) systems and a massively parallel finite element-based flow solver—PHASTA (Parallel Hierarchic Adaptive Stabilized Transient Analysis)—this work presents high fidelity interface capturing, two-phase, adiabatic simulations in a PWR sub-channel with spacer grids and mixing vanes. Selected flow conditions for the simulations are informed by the experimental data found in the literature, including the steam Reynolds number and collision Weber number (Wec={40,80}), and are characteristic of the DFFB regime. Data were collected from the simulations at an unprecedented resolution, which provides detailed insights into the continuous phase turbulence statistics, highlighting the effects of the presence of droplets and the comparative effect of different Weber numbers on turbulence in the surrounding steam. Further, axial evolution of droplet dynamics was analyzed through cross-sectionally averaged quantities, including droplet volume, surface area and Sauter mean diameter (SMD). The downstream SMD values agree well with the existing empirical correlations for the selected range of Wec. The high-resolution data repository from the simulations herein is expected to be of significance to guide model development for system-level thermal hydraulic codes.

Saini, Nadish↗

NASA NTRS1973

Shield materials recommended for space power nuclear reactors

Lithium hydride is recommended for neutron attenuation and depleted uranium is recommended for gamma ray attenuation. For minimum shield weights these materials must be arranged in alternate layers to attenuate the secondary gamma rays efficiently. In the regions of the shield near the reactor, where excessive fissioning occurs in the uranium, a tungsten alloy is used instead. Alloys of uranium such as either the U-0.5Ti or U-8Mo are available to accommodate structural requirements. The zone-cooled casting process is recommended for lithium hydride fabrication. Internal honeycomb reinforcement to control cracks in the lithium hydride is recommended.

Kaszubinski, L. J.↗

NASA NTRS2018

High Strength Ceramic Fibers and Methods of Fabrication

A method and apparatus for forming a plurality of fibers from (e.g., CVD) precursors, including a reactor adapted to grow a plurality of individual fibers; and a plurality of independently controllable lasers, each laser of the plurality of lasers growing a respective fiber. A high performance fiber (HPF) structure, including a plurality of fibers arranged in the structure; a matrix disposed between the fibers; wherein a multilayer coating is provided along the surfaces of at least some of the fibers with an inner layer region having a sheet-like strength; and an outer layer region, having a particle-like strength, such that any cracks propagating toward the outer layer from the matrix propagate along the outer layer and back into the matrix, thereby preventing the cracks from approaching the fibers. A method of forming an interphase in a ceramic matrix composite material having a plurality of SiC fibers, which maximizes toughness by minimizing fiber to fiber bridging, including arranging a plurality of SiC fibers into a preform; selectively removing (e.g., etching) silicon out of the surface of the fibers resulting in a porous carbon layer on the fibers; and replacing the porous carbon layer with an interphase layer (e.g., Boron Nitride), which coats the fibers to thereby minimize fiber to fiber bridging in the preform.

Pegna, Joseph↗

DOE OSTI2023

Coolant Pump Predictive Data Analytics from Signatures Generated by the Recursive Short Time Fast Fourier Transform

Although a nuclear reactor is a hostile environment for sensors and signal transmissions, the reactor core is amenable to acoustic communication. An acoustic measurement infrastructure installed at the Advanced Test Reactor (ATR) nozzle trench area records acoustic signals that can capture reactor operating states. The distinct states produce unique signatures that can be identified and tracked using data processing and data analytics. The infrastructure relies on acoustic transmission through ATR in-pile structural components, piping, and coolant that transmit acoustically modified signals generated by the coolant pumps. This paper will discuss results from using the Recursive Short Time Fast Fourier Transform (RSTFFT) technique used to process acoustic signals and provide signatures that are identified and monitored by analytics. The RSTFFT is applied to ATR data to understand the vibration levels and signatures for different operating regimes as displayed by the spectrogram. The combination of coolant pumps for normal and high-power operation generate unique signatures. These acoustic signatures are used to develop machine learning approaches to automatically classify operating regimes. Two machine-learning models, Support Vector Machines and Linear Discriminant Analysis, were developed to classify two event classes. Class 1 is a normal steady-state operation, and Class 2 is any event that is due to start up, shut down, or other actions. Both types of machine learning models had over a 96% prediction accuracy for the two classes. These results lay the foundation for predictive analytic frameworks that can be leveraged by ATR to optimize operations and maintenance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Status Report on the Development of Cladding Inner-wall and Outer-wall Coatings

Advanced cladding is critical for nuclear reactors with enhanced performance in radiation tolerance, neutron transparency and reactor safety. Using advanced cladding will ensure the adequate thermal conductivity and mechanical stability of the cladding base material, corrosion resistance and high-temperature coolant compatibility of the cladding surface, and chemical stability in the cladding inner wall against fuel cladding chemical interaction (FCCI). An innovative cladding with a three-layer structure (i.e., a modified outer surface, a robust clad base material, and a modified inner wall) promises to meet all these requirements. In this status report, the initial efforts on the development of cladding inner-wall and outer-wall coatings are summarized. The activities covered in this report are (1) High-resolution TEM studies of TiN/HT-9 interface atomic structure and chemistry after ion irradiation, (2) High-resolution TEM studies of TiN/14YWT ODS interface atomic structure after thermal cycling, (3) Inner-wall TiN coating for an experimental 14YWT ODS cladding, and (4) Corrosion test of TiN coated Ziracloy-4 bar samples.

36 - MATERIALS SCIENCE↗

DOE OSTI2019

Method and application of data integration at a nuclear power plant. Light Water Reactor Sustainability Program report

The data of a nuclear power plant (NPP) is stored in silos for the various plant tools. A previous study conducted by the LWRS program identified the different data sources that can benefit online monitoring in an NPP. These data have different structures and tools and are therefore used independently. Integrating data from various sources can result in multiple benefits to online monitoring by enhancing the ability to compare data, reduce statistical uncertainty due to a larger data set, increase data heterogeneity in space and time to reveal confounded information, develop intelligent methods, and share data. Data integration can result in direct cost saving by reducing the amount of effort needed to find needed information. It can also enable establishing a data warehouse, the backbone repository of data for an NPP, and is necessary to evolve NPPs to a holistic online monitoring approach and automate labor-intensive activities. Whether within an NPP or for a fleet of NPPs, deploying a data warehouse in a plant or data broker for a fleet of plants requires overcoming multiple challenges, including the lack of a standard form of storing and using data and the lack of integration methods to compare and map the different data sources. This effort demonstrates two methods and applications for data integration through an application integration pilot and a data fusion pilot. The application integration is targeted towards the software interfacing of data and data management. This approach is commonly used by data integrators. The data fusion pilot is targeted towards intelligently mapping or coupling data for optimized data use. The pilots were performed in collaboration with two NPPs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

High-Temperature Sodium System Structural Health Monitoring (SHM) Technologies at the Mechanisms Engineering Test Loop (METL)

This report documents the deployment of non-destructive testing (NDT) technologies at the Mechanisms Engineering Test Loop (METL). METL became operational in September 2018 with the mission to provide an ecosystem for Advanced Reactor Development (ARD). METLs flagship facility’s primary purpose is conducting small to intermediate scale tests for Sodium Fast Reactors (SFR). Its resemblance to a commercial SFR’s intermediate heat transport system, prototypic operating conditions, and industrial construction practices/materials provides the overarching benefit of establishing a proving ground for devices of all technology readiness levels as well as commercial off-the-shelf equipment yet to be demonstrated on a sodium system.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Stress rupture of SiC/SiC composite tubes under high-temperature steam

SiC-fiber–reinforced SiC matrix composite cladding for light water reactor fuel elements must withstand high-temperature steam oxidation in a loss-of-coolant accident scenario (LOCA). Current composite designs include an outer monolithic SiC layer, in part, to increase steam oxidation resistance. However, it is not clear how such a structure would behave under high-temperature steam in the case when the monolithic layer cracks and carbon interphases and SiC fibers are exposed to the environment. To fill this knowledge gap, stress-rupture tests of prototypic SiC composite cladding at 1000°C under steam and inert environments were conducted. The applied stress was ~120 MPa, which was beyond the initial cracking stress. The failure lifetime under steam was 400–1300 s, while 75% of the composite specimens did not fail after 3 h of total exposure under inert gases. Microstructural observations suggest that steam oxidation activated slow crack growth in the fibers, which led to failure of the composite. The results from this study suggest that stress rupture in steam environments could be a limiting factor of the cladding under reactor LOCA conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Probing structure–property relationship in chemical vapor deposited hybrid perovskites by pressure and temperature

Chemical vapor deposition (CVD), a low-cost and a scalable deposition technique, allows the growth of methylammonium lead iodide (MAPbI 3 ) films without the use of solvents, substantially increasing air stability while also inducing the stable cubic phase at room temperature and at pressures as low as 0.25 GPa. MAPbI 3 thin films were grown by a facile two-step low-pressure vapor deposition process in a single reactor. This method results in films, which are usually in the tetragonal phase (space group: I4/mcm) and occasionally in the cubic phase under ambient conditions. High-pressure synchrotron-based X-ray diffraction studies from CVD-grown MAPbI 3 crystallites show that the sample remains in the cubic phase (space group: Im$\bar{3}$) between 0.25 and 3.0 GPa. Temperature-dependent transport measurements show sharp anomalies, correlating with the structural changes. The transport measurements from the CVD- grown cubic MAPI 3 film is further compared with a film in the tetragonal phase.

36 MATERIALS SCIENCE↗

DOE OSTI2017

A New Graphical Dismantling Process Simulation Technology for Flexible Planning of Nuclear Facility

The dismantling of highly radioactive components of the nuclear facility is one of the most difficult activities in decommissioning. In the planning stage, the dismantling scenario including dismantling equipment and processes has a significant effect on the cost and safety of the whole decommissioning. High level radiation of the dismantling object such as a reactor pressure vessel (RPV) and its internals restricts access by human workers, and makes an accident during the dismantling process more difficult to deal with. Decommissioning of nuclear facilities demand a large scale of budget and high level of safety, and therefore the preliminary verification of dismantling scenarios by graphical simulation has special importance at planning stage. In recent years, the manufacturing industry has aggressively adopted the virtual manufacturing technology to verify the facilities and processes with high efficiency. The virtual manufacturing technology was beginning to be adopted in the area of the nuclear facility decommissioning. The dismantling process of the Rotary Specimen Rack (RSR) in the Korea Research Reactor-1 and 2 was established and it was also applied to replace the steam generators on time and on budget in San Onofre Nuclear Generating Station. Current virtual manufacturing technologies are not sufficient for the area of nuclear facility decommissioning because the object segmenting function absolutely required for graphical simulations over various dismantling scenarios is unavailable. This paper proposes a new technology for graphical decommissioning simulator which is able to simulate various dismantling scenarios over nuclear facilities including repetitive object cuttings of heavy and complex structures by applying flexible cutting algorithm.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Impacts of processing decisions on TNSL cross sections and their applications

Thermal neutron scattering law (TNSL) data describe low-energy neutrons scattering off of bound materials, and can have a significant impact on modeling any system with slow neutrons, including nuclear reactors. Previous work to introduce TNSL data to neutron transport codes at LLNL focused on COG and TART, with the limitation that these codes require highly specialized data processing and formatting. We have recently increased efforts to process TNSL data with the LLNL nuclear data processing code FUDGE. FUDGE reads and writes the evaluated and processed files using the generalized nuclear database structure (GNDS). This process uncovered some significant difficulties in processing TNSL data, and unearthed assumptions made in current TNSL data processing that we have found inadequate. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Nanocrystalline ZrN thin film development via atomic layer deposition for U-Mo powder

Zirconium nitride (ZrN) thin film deposited via thermal atomic layer deposition (ALD) has been recently chosen as a candidate technology for application of a diffusion barrier coating on the low enriched uranium alloy powder considered in the NNSA research reactor conversion program. Reported here is the first instance of using ALD for coating actinide materials. For this study, a modified ALD system was constructed to produce one micron thick zirconium nitride (ZrN) coating over spherical particulate of natural uranium-molybdenum (U-Mo) based fuel. The ALD system was designed to have a rotating drum system, with provisions for facilitating sequential exposures of chemicals such as tetrakis dimethyl amido zirconium (TDMAZr) and ammonia (NH 3 ) in order to deposit ZrN. The ALD system was successful in developing a highly conformal ZrN coating covering every individual U-7Mo particle. This article describes the ZrN film synthesis details and reports the produced microstructure and composition of the ALD ZrN as deposited on fuel particulates. The as-fabricated coating was determined to have a nanocrystalline structure in the cubic-ZrN (cF8) phase. It exhibited a dense microstructure with adequate interfacial bonding. TEM-EELS characterization demonstrated that the coating contains a very low amount of oxygen impurity. To understand the potential microstructural evolution for ALD ZrN during reactor operation, an in-situ heavy ion (Kr) irradiation experiment was performed at the IVEM-Tandem facility. A total fluence of 7.5 x 10 15 ions/cm 2 (similar to 10 dpa) was achieved, and apart from minor grain coarsening in the ALD ZrN coating, no significant radiation effects were observed.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Enhanced resistance to helium irradiations through unusual interaction between high-entropy-alloy and helium

Finding high performance plasma-facing materials (PFMs) is one of the most important and challenging tasks for realizing the commercial application of fusion reactors. Herein, we found the CrMoTaWV high entropy alloy (HEA) is highly resistant to low-energy and high-flux He plasma exposure. The nanochannel HEA film has 20 times higher initial fluence for the formation of fuzz and a remarkable 8.9 times slower fuzz growth rate than those of W. Combining the in-situ TEM observation and the Molecular dynamics (MD) simulation of the He bubble growth process, a new mechanism for the enhanced radiation resistance in HEA with the unusual interaction between HEA and He is found, where, differing from traditional metal, bubble growth in HEA leads to non-directional emission of interstitial atoms while HEA greatly suppress the growth of He bubbles. Additionally, the special nanochannel structure further rise the radiation resistance through releasing He out of the HEA film and reducing the He concentration. This new nanochannel refractory HEA material presents a promising choice as the PFMs with excellent performance and a much longer serving lifetime for future commercial fusion reactors.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Advanced modeling and simulation of research reactors using dynamic mode decomposition

Full text of publication follows. Due to the ever-increasing safety requirements, the current trend of nuclear reactor analysis is shifting towards high-fidelity multi-physics models, which have a very high computational cost and modelling complexity. As the cost of even a single model run makes it impossible to analyse the behaviour and performance of these models on large-scale commercial plants, it has become even more significant to provide suitable benchmarks to validate and test them extensively. In this sense, research reactors offer a promising solution for the initial validation of high-fidelity models, as they are significantly smaller than commercial reactors and their characteristics are well known. In particular, the reactors of the TRIGA family have been used to assess and validate models and methods for Generation-IV designs, as they have some similar features (such as the dominance of natural convection as cooling mechanism and the difficulties in performing sub-channel analysis using standard codes). Still, the computational requirements of high-fidelity models make them unsuitable for real-time analysis, even following their assessment on research reactors. In this sense, Model Order Reduction (MOR) techniques give an additional strategy to reduce the computational cost of high-fidelity models (whilst preserving sufficient accuracy). In particular, this work focuses on Dynamic Mode Decomposition (DMD), a non-intrusive MOR technique that aims at representing models with explicit temporal dynamics by extracting the time-varying characteristics and the governing structures based only on a set of available data, thus without needing any underlying knowledge of the governing equations. In addition, DMD also computes a low-dimensional surrogate of the dynamic matrix of the system, making it suited for stability analysis and real-time evaluations. This work focuses on the application and validation of the DMD method on the Computational Fluid-Dynamics (CFD) model TRIGA Mark II reactor, also discussing in detail the potentiality of this algorithm as an advanced modelling tool for nuclear reactor analysis. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Surfactant selection as a strategy for tailoring the structure and properties of UCT manganese oxides

Mesoporous manganese oxides were synthesized using the UCT inverse micelle templating method with four different Pluronic surfactants to investigate the effects on the morphology, microstructure and desulfurization behavior of these materials. All of the as-synthesized samples exhibited similar hierarchical microstructures, but the size and shape of the primary nanoparticles for each sample was different. The primary nanoparticle sizes for these samples vary between 2.3 and 7.0 nm. Most of the samples are crystalline and are composed of a mixture of Mn 3 O 4 and Mn 5 O 8 phases. The adsorption behavior of these samples was tested using a fixed bed reactor at a temperature of 200 °C. Microstructural analysis of the samples after the desulfurization tests revealed a transformation of the mesoporous manganese oxide to a dense manganese sulfide phase; this involves a volumetric expansion of the crystal, leading to densification and a rapid decay in the sorption capacity after the breakthrough point. The variation in the structure and properties of these materials is related to ratio of the PEO and PPO chain segment lengths in the Pluronic surfactants used. This indicates that the ratio must dictate the volume, shape and assembly of the inverse micelles in the UCT synthesis.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Reaction of amorphous/crystalline SiOC/Fe interfaces by thermal annealing

The development of revolutionary new alloys and composites is crucial to meeting materials requirements for next generation nuclear reactors. The newly developed amorphous silicon oxycarbide (SiOC) and crystalline Fe composite system has shown radiation tolerance over a wide range of temperatures. To advance understanding of this new composite, we investigate the structure and thermal stability of the interface between amorphous SiOC and crystalline Fe by combining various experimental techniques and simulation methods. We show that the SiOC/Fe interface is thermally stable up to at least 400 °C. When the annealing temperature reaches 600 °C, an intermixed region forms at this interface. This region appears to be a crystalline phase that forms an incoherent interface with the Fe layer. Density functional theory (DFT) Molecular dynamics (MD) is performed on the homogeneous SiFeOC phase to study the early stages of 2 formation of the intermixed layer. Both experimental and simulation results suggest this phase has the fayalite crystal structure. As a result, the physical processes involved in the formation of the intermixed region are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Preliminary neutronic and thermal analysis of Inertial Fusion Energy systems with a focus on thick liquid wall concepts

This paper provides an assessment of the neutronic behavior of Inertial Fusion Energy systems using the Serpent 2 Monte Carlo code. The study explores different types of reactor concepts, including dry-wall and thick liquid wall systems. In particular, it characterizes the tritium breeding and energy multiplication performance, as well as the effect of long-term irradiation on structural materials. For this purpose, the displacement per atom (DPA) and the gas production rate in structural materials are calculated. A simplified geometry with varying geometrical parameters is used as a representation for the different kinds of devices. Additionally, the case of the HYLIFE-II concept is used to assess modeling inaccuracies arising from certain approximations. A comparison between the simplified geometry and a realistic one is performed, thanks to Serpent’s capability to run transport calculations on unstructured meshes. The study then addresses the impact of these discrepancies on the temperature distribution in the first wall using the GeN-Foam code for conjugate heat transfer analysis. The results highlight the necessity to consider the heterogeneous nature of the liquid wall, as simplified models tend to underestimate radiation damage metrics and heat loads.

Conjugate heat transfer↗