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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthetic accessibility and stability rules of NASICONs

In this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the ab initio predictive capability through the synthesis of six attempted materials, five of which were successful. A simple two-dimensional descriptor for predicting NASICON stability was extracted with sure independence screening and machine learned ranking, which classifies NASICON phases in terms of their synthetic accessibility. This machine-learned tolerance factor is based on the Na content, elemental radii and electronegativities, and the Madelung energy and can offer reasonable accuracy for separating stable and unstable NASICONs. This work will not only provide tools to understand the synthetic accessibility of NASICON-type materials, but also demonstrates an efficient paradigm for discovering new materials with complicated composition and atomic structure.

25 ENERGY STORAGE↗
DOE OSTI2022

X-Ray Induced Chemical Reaction Revealed by In Situ X-Ray Diffraction and Scanning X-Ray Microscopy in 15 nm Resolution

The detection sensitivity of synchrotron-based X-ray techniques has been largely improved due to the ever-increasing source brightness, which has significantly advanced ex situ and in situ research for energy materials such as lithium-ion batteries. However, the strong beam–material interaction arising from the high beam flux can substantially modify the material structure. The beam-induced parasitic effect inevitably interferes with the intrinsic material property, making the interpretation of the experimental results difficult and requiring comprehensive assessments. Here, we present a quantitative study of the beam effect on an electrode material Ag 2 VO 2 PO 4 using four different X-ray characterization methods with different radiation dose rates. The material system exhibits interesting and reversible radiation-induced thermal and chemical reactions, further evaluated under electron microscopy to illustrate the underlying mechanism. Further, the work will provide a guideline for using synchrotron X-rays to distinguish the intrinsic behavior from extrinsic structure change of materials induced by X-rays.

36 MATERIALS SCIENCE↗
DOE OSTI2020

rlmolecule: A library for general-purpose material and molecular optimization using AlphaZero-style reinforcement learning

This library includes in-progress code for the optimization of materials and molecules using reinforcement learning. This project seeks to develop a generalized machine learning approach for optimizing targeted, and often complex, functional properties over the space of possible material structures, allowing faster identification of promising candidates. Electronic and transport properties of materials are determined by their molecular structure (for molecules) or their crystal structure (for in-organic crystalline materials). The atomic composition, bonding, and 3-D-spatial arrangement in these systems therefore represent a vast, discontinuous search space for optimal candidates. This library implements AlphaZero style reinforcement learning applied to two worked examples: the optimization of stable organic radicals for redox flow batteries, and the determination of stable electrolyte species for solid state batteries. The current code contains proof-of-concept results run on the Eagle HPC system, while the completed package will be a flexible tool for material optimization across of number of energy-relevant fields, which leverages cloud compute resources for the majority of the computational heavy lifting.

Biagioni, David↗
DOE OSTI2021

Hybrid phonon-enhanced optical absorbers and emitters

A semiconductor optical device is comprised of a phonon donating material structurally connected to an indirect bandgap material to improve absorption and emission of light in the indirect bandgap material. An excitation energy source provides excitation radiation to the semiconductor optical device to excite electrons in the semiconductor optical device. Phonons from the phonon donating material present in the indirect bandgap material provide a mechanism for increased rates of electron-hole generation and recombination, and electrical leads provide an electrical connection to the semiconductor optical device.

Husko, Chad↗
DOE OSTI2024

Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models

Spectroscopy techniques such as x-ray absorption near edge structure (XANES) provide valuable insights into the atomic structures of materials, yet the inverse prediction of precise structures from spectroscopic data remains a formidable challenge. In this study, we introduce a framework that combines generative artificial intelligence models with XANES spectroscopy to predict three-dimensional atomic structures of disordered systems, using amorphous carbon (a-C) as a model system. In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method, to predict 3D structures of disordered materials from a target property. For demonstration, we apply the model to identify the atomic structures of a-C as a representative material system from the target XANES spectra. We show that conditional generation guided by XANES spectra reproduces key features of the target structures. Furthermore, we show that our model can steer the generative process to tailor atomic arrangements for a specific XANES spectrum. Finally, our generative model exhibits a remarkable scale-agnostic property, thereby enabling generation of realistic, large-scale structures through learning from a small-scale dataset (i.e. with small unit cells). Our work represents a significant stride in bridging the gap between materials characterization and atomic structure determination; in addition, it can be leveraged for materials discovery in exploring various material properties as targeted.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-Strength, High-Ductility, High Entropy Alloys with High-Efficiency Native Oxide Solar Absorbers for Concentrating Solar Power Systems

This EPSCoR Project has been investigating the synergy between the excellent high-temperature mechanical behavior of FeMnNiAlCr high entropy alloys (HEA) and the high solar absorptance of their native oxides for high efficiency concentrated solar thermal power (CSP) systems working at >700°C. While HEAs have attracted substantial interest in recent years, most investigations have focused on their applications as structural materials rather than functional materials. This EPSCoR project discovered that FeMnNiAlCr HEAs can potentially be applied synergistically as both a structural and functional material for high-efficiency concentrating solar thermal power (CSP) systems working at >700°C. The HEA itself would be used in high-temperature tubing to carry molten salts or supercritical CO 2 , while its surface oxide would act as a high-efficiency solar thermal absorber. With Fe and Mn being the major components in these HEAs (adding up to ~70 at.% of the alloy), these materials are much more cost-effective than the Ni-based superalloys currently being investigated for high-temperature CSP systems. Through this research, these Fe-Mn based HEAs have demonstrated yield strengths 2-3x greater than that of stainless steel at 700°C and a creep lifetime >800 h at 700ºC under a typical CSP tubing mechanical load of 35 MPa. Their Mn-rich surface oxides maintain a high optical-to-thermal conversion efficiency of ~87% under 1000x solar concentration ratio for 20 simulated day-night thermal cycles between 750ºC and room temperature. In preliminary corrosion studies, these HEAs have sustained immersion in unpurified bromide molten salts for 14 days at 750°C with <2% weight loss, in contrast to 70% weight loss from a 316 stainless steel reference. The simultaneous achievement of promising mechanical, optical, and thermochemical properties in this FeMnNiAlCr system opens the door to new applications of HEAs in solar energy harvesting. Partnerships with Ames Laboratory and Oak Ridge National Laboratory (ORNL) also advanced our understanding of the fundamental structure-property relationships through atomic scale material characterization and first-principles computational modeling. The key research results in this project can potentially be extended to other HEAs and their native oxides. In terms of applications, the proposed FeMnNiAlCr HEA/native oxide system could potentially exceed the mechanical and the optical performance of existing tubing and solar coating materials under EERE’s CSP program at lower cost, which also aligns well with the EPSCoR Science and Technology strategies of New Hampshire in boosting the deployment of renewable energy.

14 SOLAR ENERGY↗
DOE OSTI2023

Fluctuation cepstral scanning transmission electron microscopy of mixed-phase amorphous materials

Four-dimensional scanning transmission electron microscopy (4D-STEM) is a versatile analytical tool for characterizing materials structural properties. However, extending such analysis to disordered materials is challenging, especially in technologically important samples with mixed ordered and disordered phases. Here, in this work, we present a new 4D-STEM method, called fluctuation cepstral STEM (FC-STEM), based on the fluctuation analysis of cepstral transform of diffraction patterns. The peaks in the associated transformation relate to inter-atomic distances in a thin sample. By varying the real-space range over which fluctuations are calculated, distinct ordered and disordered phases can be mapped in a diffractive image reconstruction. We demonstrate the principles of FC-STEM by characterizing a silicon anode, harvested from a cycled lithium-ion battery. A mixture of amorphous and nanocrystalline silicon, graphitic carbon, and electrolyte by-products is identified and mapped. Comparisons with conventional electron imaging and energy-dispersive X-ray spectroscopy show that FC-STEM is highly effective for the structure determination of mixed-phase amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Irradiation Creep in Materials

A knowledge of the dimensional stability of reactor structural components, under irradiation conditions, is of major importance in the design of thermal, fast, and fusion reactors. When subjected to simultaneous mechanical loading and irradiation, structural materials exhibit a visco-plastic deformation phenomenon, referred to as irradiation creep, which can be more rapid than the deformation occurring out of irradiation. In this article, the phenomenology of this peculiar behavior is described after a short history of its discovery. Then, the theoretical mechanisms proposed in the literature during these past 60 years are presented, with a special focus on mechanisms based on stress induced preferred absorption of point defects by dislocation loops, dislocations and grain boundaries and on mechanisms based on climb-enhanced glide of dislocations. These mechanisms are discussed in the light of experimental evidences. Finally, irradiation creep in various materials, such as zirconium alloys, austenitic stainless steels, nickel-based alloys, ferritic-martensitic steels and graphite, is described.

Onimus, Fabien↗
DOE OSTI2023

Hydrogel-assisted self-healing of biomineralized living building materials

Living building materials (LBMs) are an emergent class of structural materials that leverage the biomineralization capability of microorganisms within sand-hydrogel scaffolds to produce living, load-bearing structures. Here we produced LBMs using a physically crosslinkable sand-hydrogel scaffold and two microorganisms with different biomineralization pathways - Synechococcus sp. PCC 7002 (photosynthetic) and S. pasteurii (ureolytic) - and investigated their self-healing capacity. Our results reveal that both Synechococcus sp. PCC 7002 and S. pasteurii demonstrated exceptional viability within all LBMs for more than 20 days. Damaged LBMs containing Synechococcus sp. PCC 7002 exhibited 103% and 112% of their original compressive and flexural strengths, respectively, after three days of healing at 50% relative humidity (RH) (i.e., ambient conditions). In contrast, LBMs containing S. pasteurii exhibited 71% and 66% of their original compressive and flexural strengths, respectively, after three days of healing at 50% RH. The compressive and flexural strengths of all LBMs rebounded to 93-100% after seven days of healing at 50% RH. Data substantiate that the self-healing ability of the hydrogel plays a critical role in facilitating healing of LBMs, as evidenced by the 82-118% rebounds in compressive and flexural strengths by the sand-hydrogel scaffold alone after three or seven days of healing at 50% RH. Healing was less effective at 100% RH for all LBMs investigated herein.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Turning Natural Herbaceous Fibers into Advanced Materials for Sustainability

Considering the growing concerns about natural resource depletion, energy inequality, and climate crises, biomass-derived materials—the most abundant organic matter on the planet—have received a lot of attention as a potential alternative to petroleum-based plastics. Herbaceous biomasses and extracted cellulose have recently been extensively used in the development of high-performance and multifunctional materials. Herbaceous biomass has sparked interest due to its species diversity, abundance, low cost, lightweight, and sustainability. This review discusses the structure versus property relationships of various sources of herbaceous biomasses (e.g., sugarcane, straw, and bamboo) and their extracted biomaterials, as well as the latest emerging applications from macro- and microscales to nanoscales. We report, high-strength structural materials, porous carbon materials, multichannel materials, and flexible materials are examples of these applications, which include sustainable electronics, environmentally friendly energy harvesting, smart materials, and biodegradable structural buildings.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coupled effects of electronic and nuclear energy deposition on damage accumulation in ion-irradiated SiC

Coupling between electronic and nuclear energy dissipation in ion-irradiated, single crystal 4H-SiC has been investigated using Si, Ti, and Ni ions over a range of energies at 300 K, and irradiation damage accumulation is characterized using Rutherford backscattering spectroscopy in channeling geometry. The damage production rate from nuclear energy loss (S n ) is observed to decrease with increasing electronic energy loss (S e ) of the incident ions. A dynamic threshold (S e,th ) in electronic energy loss is determined for each ion species, which defines two regions: i) S e > S e,th , where electronic energy dissipation fully suppresses damage production due to nuclear energy loss along incident ion paths, and ii) S e < S e,th , where simultaneous damage recovery due to Se competes with damage production processes. Here, the electronic energy loss threshold (S e,th ) increases sublinearly with incident ion atomic number. Here, the assessment of S e,th and how it affects damage accumulation is important to advance the understanding of complex processes occurring under ion-solid interactions, as well as in the design of functional materials for opto-electronics and novel structural materials and devices tolerant to harsh thermal and radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Deep learning at the edge enables real-time streaming ptychographic imaging

Abstract Coherent imaging techniques provide an unparalleled multi-scale view of materials across scientific and technological fields, from structural materials to quantum devices, from integrated circuits to biological cells. Driven by the construction of brighter sources and high-rate detectors, coherent imaging methods like ptychography are poised to revolutionize nanoscale materials characterization. However, these advancements are accompanied by significant increase in data and compute needs, which precludes real-time imaging, feedback and decision-making capabilities with conventional approaches. Here, we demonstrate a workflow that leverages artificial intelligence at the edge and high-performance computing to enable real-time inversion on X-ray ptychography data streamed directly from a detector at up to 2 kHz. The proposed AI-enabled workflow eliminates the oversampling constraints, allowing low-dose imaging using orders of magnitude less data than required by traditional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis Methods for Nanoparticle Morphology Control in Energy Applications

Lightweight nano-composite materials, nano-coatings, nanocatalysts, nano-structured materials have demonstrated an ability to reduce emissions and maximize clean energy production. Nanoparticles play an important role in engineering and decarbonization for energy applications, and a wide range of nanoparticle synthesis methods have been developed to include those that enable control over particle morphology. The ability to control nanoparticle morphology allows the tailoring and improvement of material properties that will accelerate efforts towards lowering carbon emissions by developing advanced catalysts for carbon sequestration and will enhance energy efficient processes and technologies. Synthesis methods aimed towards shape control of nanoparticles have demonstrated an ability to form spheres, rods, flower-like shapes, cubes, plates, shells, and chiral geometries. Processing methods used to form these morphologies include microwave assisted synthesis, solvothermal, hydrothermal, and a wide range of capping agents. A discussion of a few of these methods is given along with results and applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-throughput design of high-performance lightweight high-entropy alloys

Developing affordable and light high-temperature materials alternative to Ni-base superalloys has significantly increased the efforts in designing advanced ferritic superalloys. However, currently developed ferritic superalloys still exhibit low high-temperature strengths, which limits their usage. Here we use a CALPHAD-based high-throughput computational method to design light, strong, and low-cost high-entropy alloys for elevated-temperature applications. Through the high-throughput screening, precipitation-strengthened lightweight high-entropy alloys are discovered from thousands of initial compositions, which exhibit enhanced strengths compared to other counterparts at room and elevated temperatures. The experimental and theoretical understanding of both successful and failed cases in their strengthening mechanisms and order-disorder transitions further improves the accuracy of the thermodynamic database of the discovered alloy system. This study shows that integrating high-throughput screening, multiscale modeling, and experimental validation proves to be efficient and useful in accelerating the discovery of advanced precipitation-strengthened structural materials tuned by the high-entropy alloy concept.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Smart material based multilayered microbeam structures for spatial self-deployment and reconfiguration: A residual stress approach

Alleviation of the potentially damaging effects induced by residual stresses was comprehensively investigated in previous research. Here, this paper, however, presents a spatially self-deployable and reconfigurable multilayered microbeam which takes advantage of residual stresses and shape memory effects. Reconfigurable mechanism of a typical four-layered microbeam composed of Pt\Ni 50 Ti 50 \Ni 50 Ti 50 \Pt is introduced, followed by analytical modeling of the maximum distance of the self-deployed gap as functions of variable structural and material parameters, including compressive residual stress in Pt layers and tensile residual stress in Ni 50 Ti 50 layers. Analytical solutions given by the static model agree well with the results obtained via finite element models (FEMs). Fabrication, characterization, and in-situ experiments were carried out to validate the feasibility of deployment of the as-released four-layered microbeam. The maximum distance of the gap was measured to be 41.39 μm at 20 °C, which could be increased to 51.73 μm thanks to controllable reconfiguration driven by shape memory effects. Theoretical analysis of such self-deployment and reconfiguration suggested a tensile residual stress increase by 52 MPa in Ni 50 Ti 50 layers. The multilayered microbeam structure with capabilities of self-deployment and reconfiguration offers great potential for various emerging applications, such as micro robotics, medical drug delivery devices, and intelligent chip scale spacecraft.

36 MATERIALS SCIENCE↗