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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Predictive design of novel nickel-based superalloys beyond Haynes 282

Nickel-based superalloys are in great demand for harsh-service conditions involving high temperatures and oxidative environments. Haynes 282 stands out due to its excellent high-temperature properties and easy fabricability. However, the upper operation temperature of Haynes 282 is limited due to its relatively low liquidus temperature. Equipped with high-fidelity density-functional theory calculations and high-throughput experimentation methodology, we explored new compositional spaces that exhibit higher liquidus temperature and higher strength. While maintaining the manufacturability, the newly designed alloy shows improved strength and ductility at room temperature and better oxidation resistance up to 800°C. Here, the new compositions showcase a minor change in the refractory and metalloid content can significantly impact the mechanical and oxidation performance of superalloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computational Design of Interlayers for Thermally Stable Compositionally Graded Coatings on Nickel Alloys

To extend the service life of Ni-based superalloys, refractory metal coatings are often used. However, direct bonding between metals with dissimilar crystal structure promotes brittle intermetallic phase formation. This work presents a computational thermodynamic framework for high throughput design of functionally graded interlayers to suppress deleterious phases that may form at the interlayer. The Thermo-Calc software package was used to screen candidate metallic interlayer elements based on stability of solid-solution phases. Vanadium was identified as a promising interlayer due to its consistent suppression of intermetallic phases. Temperature-dependent phase diagram mapping between 600 and 1000 °C guided selection of a compositional pathway that significantly reduced intermetallic formation compared to directly joining the Ni-based and Nb refractory alloys. Time–temperature–transformation analysis was performed to assess whether equilibrium-predicted phases are kinetically accessible along regions of the graded path where non-solid-solution phases are not fully suppressed. The methodology was further applied to additional Ni-based alloy and coating systems, illustrating its transferability as an approach for rapid computational design of graded interlayers in dissimilar high-temperature materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

This project demonstrates a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique is used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that laser ultrasonics-based methodology developed in this work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Methods for Estimating Hydrogen Fuel Tank Characteristics

The pressure vessels needed to store hydrogen for next-generation hydrogen fuel cell vehicles are expected to be a substantial portion of the total system mass, volume, and cost. Gravimetric capacity, volumetric capacity, and cost per kilogram of usable hydrogen are key performance metrics that the U.S. Department of Energy (DOE) uses to determine the viability of hydrogen fuel cell systems. Research and development related to hydrogen storage systems covers a wide range of potential operating conditions, from cryogenic temperatures to high temperatures (above ambient) and low pressure to high pressure. Researchers at PNNL have developed methods for estimating these key pressure vessel characteristics to support on-board hydrogen storage system design and performance evaluation and to support decision-making about DOE hydrogen storage system research investments. This article describes the pressure tank estimation methodology that has been used as a stand-alone calculation and has been incorporated into larger system evaluation tools. The methodology estimates the geometry, mass, and material cost of type I, type III, and type IV pressure vessels based on operating pressure and material strength at the system's operating temperature, using classical thin-wall and thick-wall pressure vessel stress calculations. The geometry, mass, and material cost requirements of the pressure vessel have significant impacts on the total system performance. For example, hydrogen storage materials that can separately achieve a very high hydrogen density can be deemed impractical for use in fuel cell vehicle hydrogen storage systems because the pressure tank containing them is too large, heavy, or expensive. This article describes the design philosophy and analytical process of the tank characteristic estimation methodology, which has been implemented in spreadsheet calculation tools and system-level analysis tools used by DOE researchers. Each of the three tank types (type I, type III, and type IV) uses a different analysis methodology with some common elements. This article also provides examples of implementing the methodology to perform parametric studies of all three pressure vessel types. The goal of this article is to present the methodology in sufficient detail so it can be implemented in other hydrogen fuel cell vehicle design and analysis tools.

42 ENGINEERING↗
DOE OSTI2021

Thermal-striping analysis methodology for sodium-cooled reactor design

Computational fluid dynamics simulations have been performed to study the applicability of engineering CFD methods for thermals striping analysis. Thermal striping is the fluctuating temperature profile in a solid caused by fluctuating fluid temperature, and the resulting fluctuating thermal stresses cause high cycle fatigue and eventual material failure. Here this study presents the methodology for thermal striping analysis that including a transient conjugate heat transfer RANS model and benchmark the results against a sodium triple jet experiment. The multiphysics calculations are implemented to analyze the thermal stresses in the solid domain caused by the coupled heat transfer between the fluid and solid domains. Validation data from a liquid sodium triple jet experiment include time-averaged temperature measurements and power spectra of the temperature signal. The numerical results agree well with these experimental measures, demonstrating key features such as the dominant frequency of temperature fluctuations. The applicability of a low-cost wall treatment method is demonstrated, enabling key computational savings. Finally, the performance of two finite element stress analysis software packages is compared, and the validity of the lower-cost method is confirmed. These results demonstrate the applicability of engineering methods for computational thermal striping calculations, enabling thermal striping estimations in large fluid systems such as the core of a Sodium-cooled nuclear reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Accelerated creep profiling: a high-throughput thermal- and stress-gradient approach applied to additive and wrought stainless steel

Here, this study investigates logarithmic creep behavior at temperatures near room temperature in wrought and additively manufactured (AM) 316 L austenitic stainless steel. A novel high-throughput (HiTp) methodology employed thermal gradients to obtain stress- and temperature-dependence of creep behavior. The findings, based on 104 two-week creep tests, reveal significant differences in creep response between wrought and AM materials. Compared to the wrought material, the AM material exhibited a higher activation energy and a lower activation volume. These differences were attributed to the materials’ distinct microstructural features, e.g., dislocation cell structures and precipitate distributions, which alter the susceptibility to dislocation glide creep, particularly at stresses below the yield stress. The HiTp methodology provides both an accelerated determination of low-temperature creep mechanisms, offering critical data for the design and optimization of alloys in near-ambient, high stress applications.

316 L Stainless steel↗
DOE OSTI2025

Damage modeling of power tower receiver tubes using the SRLIFE tool

Concentrating Solar Power (CSP) molten-salt central receivers are subject to high, transient incident flux during daily operation. The resulting creep-fatigue damage impacts the receiver’s reliability and restricts the permissible incident flux distribution for a given receiver. This paper aims to reduce CSP plants’ levelized cost of electricity by developing a methodology to predict lifetime and identifies the primary damage mechanism (creep vs fatigue) for any given fluid temperature and temperature gradient. Results are presented in the form of a damage map that serves as a valuable operation guide and design tool. Damage maps can be used to reduce maintenance costs by improving reliability and reduce receiver capital costs by better utilizing the receiver area. FEA simulation and damage modeling of tubes subject to asymmetrical flux conditions is performed in the open-source receiver design tool srlife. Parametric studies are performed over a range of inner tube temperatures and thermal gradients for A230, 316H, 740H, A282, A617, and 800H high temperature alloys. Damage maps are presented for each alloy. A parametric, FEA-based methodology is presented for comparison of fatigue-creep ratios and prediction of tube lifetime based on the critical thermal operating conditions. Fatigue is found to be negligible compared to creep for almost every case. Here, this finding suggests that fatigue effects associated with cloud events are insignificant compared to creep at these high temperature operating conditions. Additionally, lifetime predictions identify thermal conditions where small changes in operating conditions can result in large changes in predicted lifetime.

14 SOLAR ENERGY↗
DOE OSTI2021

Depolymerization of Hydroxylated Polymers via Light-Driven C–C Bond Cleavage

The accumulation of persistent plastic waste in the environment is widely recognized as an ecological crisis. New chemical technologies are necessary both to recycle existing plastic waste streams into high-value chemical feedstocks and to develop next-generation materials that are degradable by design. Here, we report a catalytic methodology for the depolymerization of a commercial phenoxy resin and high molecular weight hydroxylated polyolefin derivatives upon visible light irradiation near ambient temperature. Proton-coupled electron transfer (PCET) activation of hydroxyl groups periodically spaced along the polymer backbone furnishes reactive alkoxy radicals that promote chain fragmentation through C–C bond β-scission. The depolymerization produces well-defined and isolable product mixtures that are readily diversified to polycondensation monomers. In addition to controlling depolymerization, the hydroxyl group modulates the thermomechanical properties of these polyolefin derivatives, yielding materials with diverse properties. Furthermore, these results demonstrate a new approach to polymer recycling based on light-driven C–C bond cleavage that has the potential to establish new links within a circular polymer economy and influence the development of new degradable-by-design polyolefin materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

The primary objective of this seed project is to develop a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore, serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique will be used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that the products of the proposed work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Combining High-Throughput Experiments and Active Learning to Characterize Deep Eutectic Solvents

The high tunability of deep eutectic solvents (DESs) stems from the ease of changing their precursors and relative compositions. However, measuring the physicochemical properties across large composition and temperature ranges, necessary to properly design target-specific DESs, is tedious and error-prone and represents a bottleneck in the advancement and scalability of DES-based applications. As such, active learning (AL) methodologies based on Gaussian processes (GPs) were developed in this work to minimize the experimental effort necessary to characterize DESs. Owing to its importance for large-scale applications, the reduction of DES viscosity through the addition of a low-molecular-weight solvent was explored as a case study. A high-throughput experimental screening was initially performed on nine different ternary DESs. Then, GPs were successfully trained to predict DES viscosity from its composition and temperature, showcasing the ability of these stochastic, nonparametric models to accurately describe the physicochemical properties of complex mixtures. Finally, the ability of GPs to provide estimates of their own uncertainty was leveraged through an AL framework to minimize the number of data points necessary to obtain accurate viscosity modes. This led to a significant reduction in data requirements, with many systems requiring only five independent viscosity data points to be properly described.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A measure of active interfaces in supported catalysts for high-temperature reactions

Formulating knowledge of structure-function relationships in heterogeneous catalysis is central to the design of efficient catalysts; yet, the elucidation of dominant reaction sites has remained as a challenge. Here, in this paper, we present a methodology that can be used to visualize metal-gas and metal-oxide-gas interfaces in three dimensions and to quantify their catalytic activity levels. As a case study, CH 4 oxidation occurring in a Pt/CeO 2 system is chosen. By employing thermally robust Pt@CeO 2 model catalysts with size-tunable and monodisperse cores, and gas-permeable shells, we reconstruct a series of structures in 3D via electron tomography and match the information to activity data and theoretical calculations. This strategy reveals that two different interfaces catalyze the CH 4 oxidation and that their contribution to the overall rate changes with the Pt size, temperature, and gas atmosphere. Our results provide an analytic platform on which to explore reaction pathways and mechanisms applicable to multiple reactions and materials.

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

Berkeley Lab Finite Element Framework (BELFEM) v0.1

The software program, referred to as BELFEM, is a specialized finite element code designed for the magnetodynamic modeling of high-temperature superconducting (HTS) tapes. It incorporates novel mixed finite element formulations, particularly the h-ϕ-formulation with thin-shell simplification, to efficiently simulate larger geometries. This methodology is extremely promising for predicting the electrodynamic performance of HTS tapes used in superconducting cables and magnets, offering the benefit of reduced computational cost. Compared to similar technologies like COMSOL Multiphysics and GetDP, BELFEM's performance benchmarking indicates superior efficiency in its thin-shell implementation. In the future, it will also support features like thermal coupling and inter-tape current sharing, enhancing its utility in research and development, particularly in nuclear fusion applications. The intent is to develop BELFEM as a robust and efficient tool for the HTS community, contributing to the analysis and design of superconducting cables and magnets.

Messe, Christian↗
DOE OSTI2022

Horizontal Split Table Conceptual Design for Validation of Nuclear Data used in Advanced Reactors [Slides]

A methodology to create conceptual designs of benchmark critical experiments for advanced reactors nuclear data testing and validation was developed. A first concept was explored, pebble-bed high-temperature gas cooled reactor, based on the HTR-10 reactor. The very high correlation is a proof of concept that the design is similar to the application, and performing such critical experiments would help nuclear data testing and validation. This proof-of-concept was included in the IER-539 CED-1:Preliminary Design of a New Horizontal Split Table report. Other concepts could be explored if needed, such as Molten-salt reactor, Sodium-cooled fast reactor or Heat pipe reactors/Microreactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Horizontal Split Table Conceptual Design for Validation of Nuclear Data used in Advanced Reactors [Slides]

This presentation discusses a methodology that was developed to create conceptual designs of benchmark critical experiments for advanced reactors and nuclear data testing. A first concept that was explored was a pebble-bed high-temperature gas cooled reactor, based on the HTR-10 reactor. The very high correlation is a proof of concept that the design is similar to the application, and performing such critical experiments would help nuclear data testing and validation. Other concepts could be explored if needed, such as a molten-salt reactor, a sodium-cooled fast reactor, or heat pipe reactors/microreactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Methodology and Tool for the Physical Security Analysis of Micro and Advanced Reactors

This work proposes a dynamic evaluation methodology to relax the conservatism in physical security evaluation, by leveraging an ongoing work in the Light Water Reactor Sustainability pathway. This methodology is implemented in a dynamic risk assessment tool named Event Modeling Risk Assessment using Linked Diagrams (EMRALD). The work extends EMRALD’s capability to support a sandbox feature where analysts can easily create attack scenarios and modify advanced/small modular reactor (A/SMR) security and safety features using templates. This approach saves time and cost since the analysis does not require creating detailed computer-aided design models, as is commonly required in commercial force-on-force software tools. EMRALD is completely free to use at https://emraldapp.inl.gov. We have developed basic templates including physical barriers, intrusion sensors, physical areas, and safety actions, that can be downloaded from EMRALD’s GitHub site: https://github.com/idaholab/EMRALD. These templates use generic data commonly used for training purposes, which do not reflect any actual operating nuclear reactor. Users may adjust the data in the templates with their own dataset and/or create new templates in EMRALD. The proposed methodology combines security and safety by assessing sabotage effects up to the radiological consequence to the public instead of merely the core damage state. This practice follows the industry standard for advanced non-light-water reactors currently proposed for endorsement by the Nuclear Regulatory Commission. The combination of security and safety is expressed in an achievability-consequence chart. EMRALD can be used to generate data for this chart. A hypothetical case study using a representative sodium-cooled fast reactor (SFR) facility is presented in this report to demonstrate this methodology. This case study does not contain any actual nuclear plant information. This work will benefit A/SMR vendors and utilities to implement security by design during the reactor design iteration phase, such that they do not have to perform upgrades and retrofits to the reactor after it is installed to improve its physical protection system. The tool may also be used to analyze domestic or foreign reactor designs to support the International Nuclear Security Techniques for Advanced Reactors (INSTAR) bilateral missions. Future works are planned to implement the methodology on a reference SFR reactor and a reference high-temperature gas-cooled reactor to obtain insights and lessons-learned for the A/SMR community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Toughening Brittle Bio‐P3HB with Synthetic P3HB of Engineered Stereomicrostructures

Abstract Poly(3‐hydroxybutyrate) (P3HB), a biologically produced, biodegradable natural polyester, exhibits excellent thermal and barrier properties but suffers from mechanical brittleness, largely limiting its applications. Here we report a mono‐material product design strategy to toughen stereoperfect, brittle bio or synthetic P3HB by blending it with stereomicrostructurally engineered P3HB. Through tacticity ([ mm ] from 0 to 100 %) and molecular weight ( M n to 788 kDa) tuning, high‐performance synthetic P3HB materials with tensile strength to ≈30 MPa, fracture strain to ≈800 %, and toughness to 126 MJ m −3 (>110× tougher than bio‐P3HB) have been produced. Physical blending of the brittle P3HB with such P3HB in 10 to 90 wt % dramatically enhances its ductility from ≈5 % to 95–450 % and optical clarity from 19 % to 85 % visible light transmittance while maintaining desirably high elastic modulus (>1 GPa), tensile strength (>35 MPa), and melting temperature (160–170 °C). This P3HB‐toughening‐P3HB methodology departs from the traditional approach of incorporating chemically distinct components to toughen P3HB, which hinders chemical or mechanical recycling, highlighting the potential of the mono‐material product design solely based on biodegradable P3HB to deliver P3HB materials with diverse performance properties.

Zhang, Zhen↗
DOE OSTI2023

Toughening Brittle Bio‐P3HB with Synthetic P3HB of Engineered Stereomicrostructures

Abstract Poly(3‐hydroxybutyrate) (P3HB), a biologically produced, biodegradable natural polyester, exhibits excellent thermal and barrier properties but suffers from mechanical brittleness, largely limiting its applications. Here we report a mono‐material product design strategy to toughen stereoperfect, brittle bio or synthetic P3HB by blending it with stereomicrostructurally engineered P3HB. Through tacticity ([ mm ] from 0 to 100 %) and molecular weight ( M n to 788 kDa) tuning, high‐performance synthetic P3HB materials with tensile strength to ≈30 MPa, fracture strain to ≈800 %, and toughness to 126 MJ m −3 (>110× tougher than bio‐P3HB) have been produced. Physical blending of the brittle P3HB with such P3HB in 10 to 90 wt % dramatically enhances its ductility from ≈5 % to 95–450 % and optical clarity from 19 % to 85 % visible light transmittance while maintaining desirably high elastic modulus (>1 GPa), tensile strength (>35 MPa), and melting temperature (160–170 °C). This P3HB‐toughening‐P3HB methodology departs from the traditional approach of incorporating chemically distinct components to toughen P3HB, which hinders chemical or mechanical recycling, highlighting the potential of the mono‐material product design solely based on biodegradable P3HB to deliver P3HB materials with diverse performance properties.

Chemistry↗