Algorithm Development in Computational Materials Science
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Knowing the thermophysical properties of high-temperature melts can aid the design of melt processes and validate atomic structural models, such as those used in studying glass formation. Property measurements on such melts are challenging, however, due to container-related contamination and heterogeneous nucleation. Containerless processing techniques that employ levitation can be used to avoid these obstacles. In that context, we demonstrate here the application of silhouette imaging to measure the density of molten oxides in an aero-acoustic levitation instrument (AAL). The AAL combines gas jet levitation with actively controlled acoustic positioning to enable full optical access to samples ca. 2–4 mm in diameter, which are laser beam heated and melted. The cross sections of molten drops are imaged using a monochromatic light source and narrowband-filtered camera. Melt volume is calculated from the cross sections and used to find density at several temperatures ranging 1530–1920 K, including up to 350 K of supercooling. We report densities for CaAl 2 O 4 , Ca 12 Al 14 O 33 , CaSiO 3 , their Fe 2 O 3 -bearing analogs, and 83TiO 2 -17RE 2 O 3 (RE = La or Nd). These provide important benchmarks of the capabilities, measurement uncertainties, and future outlook for this technique.
A specific knowledge base to evaluate the on-orbit performance of selected materials on spacecraft is being developed under contract to the NASA SEE program. An artificial intelligence software package, the Boeing Expert System Tool (BEST), contains an inference engine used to operate knowledge bases constructed to selectively recall and distribute information about materials performance in space applications. This same system is used to make estimates of the environmental exposures expected for a given space flight. The performance capabilities of the Spacecraft Materials Selector (SMS) knowledge base are described in this paper. A case history for a planned flight experiment on ISS is shown as an example of the use of the SMS, and capabilities and limitations of the knowledge base are discussed.
The Material Protection, Accounting, and Control Technologies (MPACT) program utilizes modeling and simulation to assess Material Control and Accountability (MC&A) concerns for a variety of nuclear facilities. The Sandia National Laboratories (SNL)-developed Fissile Facility Flow Modeler (F3M) and the Material Accountancy Performance Indicator Toolkit (MAPIT) have historically provided MPACT with the capability to analyze MC&A approaches for nuclear facilities to determine that these facilities meet regulatory requirements. In FY25, improvements on the application of the F3M and MAPIT tools to simulate a generic TRi-structural ISOtropic (TRISO) fuel fabrication facility were successfully completed. The generic TRISO fuel fabrication F3M model captures the entire TRISO fuel fabrication process and is adaptable to any final TRISO fuel form, including spherical pebbles and cylindrical compacts loaded into graphite prismatic blocks. Comprehensive F3M/MAPIT functionality for the generic TRISO fuel fabrication model has been demonstrated. This modeling framework can be applied to support the U.S. Department of Energy and domestic nuclear industry stakeholders in developing MC&A approaches for advanced fuel fabrication facilities via statistical tests that demonstrate compliance to regulatory requirements.
All aerospace systems require power management and distribution (PMAD) between the energy and power source and the loads. The PMAD subsystem can be broadly described as the conditioning and control of unregulated power from the energy source and its transmission to a power bus for distribution to the intended loads. All power and control circuits for PMAD require electrical components for switching, energy storage, voltage-to-current transformation, filtering, regulation, protection, and isolation. Advanced electrical materials and component development technology is a key technology to increasing the power density, efficiency, reliability, and operating temperature of the PMAD. The primary means to develop advanced electrical components is to develop new and/or significantly improved electronic materials for capacitors, magnetic components, and semiconductor switches and diodes. The next important step is to develop the processing techniques to fabricate electrical and electronic components that exceed the specifications of presently available state-of-the-art components. The NASA Glenn Research Center's advanced electrical materials and component development technology task is focused on the following three areas: 1) New and/or improved dielectric materials for the development of power capacitors with increased capacitance volumetric efficiency, energy density, and operating temperature; 2) New and/or improved high-frequency, high-temperature soft magnetic materials for the development of transformers and inductors with increased power density, energy density, electrical efficiency, and operating temperature; 3) Packaged high-temperature, high-power density, high-voltage, and low-loss SiC diodes and switches.
Development of thermally stable optical materials for nonlinear optics have recently focused on the covalent incorporation of NLO chromophores into high performance polymers, especially thermally stable and processable polyamides. One key aspect for the incorporation of robust NLO chromophores into high Tg polymers is to sustain poling induced order. Other advantages include high loading level of chromophores, and elimination of possible phase separation as well as chromophore sublimation at processing or working temperature. We have prepared several polyimide based polymers which are covalently linked with thermally stable chromophores that we have developed, since polyamides generally exhibit high Tg and good film transparency. Here, we report the development and subsequent incorporation of indoline based chromophores into polyamides, leading to thermally stable NLO polymers.
The National Laboratory of the Rockies (NLR) and AltiSora, LLC., will develop new lightweight cementitious composite material technologies that will utilize wind turbine blade waste as a raw material to; (1) allow a high value addition (2) at low cost, enabling (3) a significant waste consumption volume; while (4) consuming the entire wind turbine blade, without (5) creating any waste or emissions and to also (6) offer specific benefits to communities involved.
The mission of NASA's In-Space Manufacturing (ISM) project is to identify, design, and implement on-demand, sustainable manufacturing solutions for fabrication, maintenance and repair during exploration missions. ISM has undertaken a phased strategy of incrementally increasing manufacturing capabilities to achieve this goal. The ISM project began with the development of the first 3D printer for the International Space Station. To date, the printer has completed two phases of flight operations. Results from phase I specimens indicated some differences in material properties between ground-processed and ISS-processed specimens, but results of follow-on analyses of these parts and a ground-based study with an equivalent printer strongly indicate that this variability is likely attributable to differences in manufacturing process settings between the ground and flight prints rather than microgravity effects on the fused deposition modeling (FDM) process. Analysis of phase II specimens from the 3D Printing in Zero G tech demo, which shed further light on the sources of material variability, will be presented. The ISM project has also developed a materials characterization plan for the Additive Manufacturing Facility, the follow-on commercial multimaterial 3D printing facility developed for ISS by Made in Space. This work will yield a suite of characteristic property values that can inform use of AMF by space system designers. Other project activities include development of an integrated 3D printer and recycler, known as the Refabricator, by Tethers Unlimited, which will be operational on ISS in 2018. The project also recently issued a broad area announcement for a multimaterial fabrication laboratory, which may include in-space manufacturing capabilities for metals, electronics, and polymeric materials, to be deployed on ISS in the 2022 timeframe.
R2R processing is used to manufacture a wide range of products for various applications which span many industrial business sectors. The overall R2R methodology has been in use for decades and this continuous technique traditionally involves deposition of material(s) onto moving webs, carriers or other continuous belt-fed or conveyor-based processes that enable successive steps to build a final version which serves to support the deposited materials. Established methods that typify R2R processing include tape casting, silk-screen printing, reel-to-reel vacuum deposition/coating, and R2R lithography. Products supported by R2R manufacturing include micro-electronics, electro-chromic window films, PVs, fuel cells for energy conversion, battery electrodes for energy storage, and barrier and membrane materials. Due to innovation in materials and process equipment, high-quality yet very low-cost multilayer technologies have the potential to be manufactured on a very cost-competitive basis. To move energy-related products from high-cost niche applications to the commercial sector, the means must be available to enable manufacture of these products in a cost-competitive manner that is affordable. Fortunately, products such as fuel cells, thin- and mid-film PVs, batteries, electrochromic and piezoelectric films, water separation membranes, and other energy saving technologies readily lend themselves to manufacture using R2R approaches. However, more early-stage research is needed to solve the challenge of linking the materials (particles, polymers, solvents, additives) used in ink and slurry formulations and the coating and drying processes to the ultimate performance of the final R2R product, especially for a process that uses multiple layers of deposition to achieve the end product. To solve the problems associated with these challenges, the R2R Collaboration is executing a research program with outcomes that will ultimately link modeling, processing, metrology and defect detection tools, thereby directly relating the properties of constituent particles and processing conditions to the performance of final devices. This collaborative approach was designed to foster identification and development of materials and processes related to R2R for clean-energy materials development. Using computational and experimental capabilities by acknowledged subject matter experts within the supported National Laboratory system, this project leverages the capabilities and expertise at each of five National Laboratories to further the development of multilayer technologies that will enable high-volume, cost-competitive platforms. A typical R2R process has three steps: (1) mixing of particles and various constituents in a slurry, (2) coating of the ink/slurry mixture on a substrate, and (3) drying/curing and processing of the coating. Final performance of devices made via R2R processes is dependent on the active materials (e.g., electrochemical particles in battery or fuel cell electrodes) and the device structure that stems from the governing component interactions within the various steps. However, a fundamental understanding of the underlying mechanisms and phenomena is still lacking, which is why industrial-scale R2R process development and manufacturing is still largely empirical in nature. The FY 2019 through FY 2021 program addresses aspects of the following two targets from the AMO Multi-Year Program Plan: (1) Target 8.1 Develop technologies to reduce the cost per manufactured throughput of continuous R2R manufacturing processes. (A) Increasing throughput of R2R processes by 5 times for batteries (to 50 square feet per minute (50 ft 2 /min)) and capacitors and 10 times for printed electronics and the manufacture of other substrates and MEs used in support of these products. (B) Developing resolution capabilities to enable registration and alignment that will detect, align, and co-deposit multiple layers of coatings and print < 1-micron (1 µm) features using continuous process scalable for commercial production. (C) Developing scalable and reliable R2R processes for solution deposition of ultra-thin (<10 nm) films for active and passive materials. (D) Develop in-line multilayer coating technology on thin films with yields greater than 95%. (2) Target 8.2 Develop in-line instrumentation tools that will evaluate the quality of single and multilayer materials in-process. (A) Developing in-line QC technologies and methodologies for real-time identification of defects and expected product properties “in-use/application” during continuous processing at all size-scales with a focus on the “micro” and “nano” scale traces, lines, and devices, i.e., <1 μm at 300 ft./min for R2R processing in air and <10 nm at 20 ft./min for vacuum (B) Developing technologies to increase the measurement frequency of surface rheology without significant cost increases with a goal of a 10-nanometer in-line profilometry at a production rate of 100,000 square millimeters per minute (100,000 mm 2 /min).
The development of new materials and their compositional and microstructural optimization are essential in regard to next-generation technologies such as clean energy and environmental sustainability. However, materials discovery and optimization have been a frustratingly slow process. The Edisonian trial-and-error process is time consuming and resource inefficient, particularly when contrasted with vast materials design spaces 1 . Whereas traditional combinatorial deposition methods can generate material libraries 2,3 , these suffer from limited material options and inability to leverage major breakthroughs in nanomaterial synthesis. Here we report a high-throughput combinatorial printing method capable of fabricating materials with compositional gradients at microscale spatial resolution. In situ mixing and printing in the aerosol phase allows instantaneous tuning of the mixing ratio of a broad range of materials on the fly, which is an important feature unobtainable in conventional multimaterials printing using feedstocks in liquid–liquid or solid–solid phases 4–6 . We demonstrate a variety of high-throughput printing strategies and applications in combinatorial doping, functional grading and chemical reaction, enabling materials exploration of doped chalcogenides and compositionally graded materials with gradient properties. The ability to combine the top-down design freedom of additive manufacturing with bottom-up control over local material compositions promises the development of compositionally complex materials inaccessible via conventional manufacturing approaches.
Abstract The development and design of energy materials are essential for improving the efficiency, sustainability, and durability of energy systems to address climate change issues. However, optimizing and developing energy materials can be challenging due to large and complex search spaces. With the advancements in computational power and algorithms over the past decade, machine learning (ML) techniques are being widely applied in various industrial and research areas for different purposes. The energy material community has increasingly leveraged ML to accelerate property predictions and design processes. This article aims to provide a comprehensive review of research in different energy material fields that employ ML techniques. It begins with foundational concepts and a broad overview of ML applications in energy material research, followed by examples of successful ML applications in energy material design. We also discuss the current challenges of ML in energy material design and our perspectives. Our viewpoint is that ML will be an integral component of energy materials research, but data scarcity, lack of tailored ML algorithms, and challenges in experimentally realizing ML-predicted candidates are major barriers that still need to be overcome.
The development of directionally solidified and single crystal alloys is perhaps the most important recent advancement in hot section materials technology. The objective is to develop knowledge that enables the designer to improve anisotropic gas turbine parts to their full potential. Two single crystal alloys selected were PWA 1480 and Alloy 185. The coatings selected were an overlay coating, PWA 286, and an aluminide diffusion coating, PWA 273. The constitutive specimens were solid and cylindrical; the fatigue specimens were hollow and cylindrical. Two thicknesses of substrate are utilized. Specimens of both thickness (0.4 and 1.5 mm) will be coated and then tested for tensile, creep, and fatigue properties.
NASA is committed to developing new materials and manufacturing methods that can enable new missions with ever increasing mission demands. Typically, the development and certification of new materials and manufacturing methods in the aerospace industry has required more than 20 years of development time with a costly testing and certification program. To reduce the cost and time to mature these emerging technologies, NASA is developing computational materials tools to improve understanding of the material and guide the certification process.