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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Investigation on nanoscale material removal process of BK7 and fused silica glass during chemical‐mechanical polishing

Abstract Understanding the nanoscale material removal process in chemical mechanical polishing (CMP) is of fundamental importance for the operation and further development of CMP. In this study, the nanoscale material removal processes of both fused silica glass and BK7 glass were investigated based on single‐pad‐asperity polishing experiments. The results indicate that the material removal characteristics are highly dependent on the composition and structure of glass materials. In the mechanically induced chemical bonding removal mode, only atoms locate near the outermost several layers can participate in the formation and breakage of interfacial bridge bonds. Moreover, the force on the abrasive particle must exceed a threshold value to induce significant removal of Si atoms from the glass substrate, because as the breakage of Si glass –O backbonds does not occur in low‐stress conditions. We reveal for the first time that the chemical and mechanical properties of the topmost layer, which is recognized as densification, hydrated, or redeposition layer, have not been significantly affected by the mechanical action of the abrasive particles when polishing in this kind of material removal mode. The results are expected to provide a deeper insight into the nanoscale material removal mechanism during glass CMP.

Wang, Lin↗
DOE OSTI2026

Cradle-to-gate life cycle assessment of advanced composite panels incorporating CO 2 -derived multi-walled carbon nanotubes and hemp fiber for sustainable building applications

Advanced composite panels represent a promising pathway to reducing carbon emissions in the construction industry, yet comprehensive environmental impact assessments remain limited. Here, in this study, we conduct a life cycle assessment (LCA) to evaluate the environmental impacts of innovative composite panels produced from multi-walled carbon nanotubes (MWCNTs), hemp fiber (HF), recycled carbon fiber (rCF), and recycled polypropylene (PP), exploring their potential as baseline structural equivalents to conventional gypsum board. MWCNTs and HF play a critical role in sequestering carbon during raw material production, while the recycling processes for CF and PP generally require less energy compared to virgin material production. The LCA evaluates environmental performance using the TRACI 2.1 method, covering global warming potential (GWP), ozone depletion, smog formation, acidification, eutrophication, carcinogenic and non-carcinogenic effects, respiratory impacts, ecotoxicity, and fossil fuel depletion. Compositional variations—resin type (virgin vs. recycled), rCF content (9–29 wt%), and HF content (10–30 wt%)—are introduced for sensitivity and hotspot analyses. Results demonstrate that, when compared on the basis of preliminary structural equivalence, increasing recycled PP, rCF, and HF content can significantly reduce global warming potential compared to gypsum board. Beyond carbon reduction, the composite panels show trade-offs across other environmental categories. With the growing demand for composite materials in interior panels, ceiling systems, and exterior claddings, these findings highlight the environmental benefits and potential trade-offs of the proposed composites, establishing a foundational framework to support their continued development toward full building-system integration.

Advanced composite manufacturing↗
DOE OSTI2020

An integrated computational materials engineering framework to analyze the failure behaviors of carbon fiber reinforced polymer composites for lightweight vehicle applications

A bottom-up multi-scale modeling approach is used to develop an Integrated Computational Materials Engineering (ICME) framework for carbon fiber reinforced polymer (CFRP) composites, which has the potential to reduce development to deployment lead time for structural applications in lightweight vehicles. In this work, we develop and integrate computational models comprising of four size scales to fully describe and characterize three types of CFRP composites. In detail, the properties of the interphase region are determined by an analytical gradient model and molecular dynamics analysis at the nano-scale, which is then incorporated into micro-scale unidirectional (UD) representative volume element (RVE) models to characterize the failure strengths and envelopes of UD CFRP composites. Then, the results are leveraged to propose an elasto-plastic-damage constitutive law for UD composites to study the fiber tows of woven composites as well as the chips of sheet molding compound (SMC) composites. Subsequently, the failure mechanisms and failure strengths of woven and SMC composites are predicted by the meso-scale RVE models. Finally, building upon the models and results from lower scales, we show that a homogenized macro-scale model can capture the mechanical performance of a hat-section-shaped part under four-point bending. Along with the model integration, we will also demonstrate that the computational results are in good agreement with experiments conducted at different scales. The present work illustrates the potential and significance of integrated multi-scale computational modeling tools that can virtually evaluate the performance of CFRP composites and provide design guidance for CFRP composites used in structural applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spray Manufacturing Thermal Insulation Composites

Cellulose-based thermal insulation materials present significant potential for modern green building applications due to their inherent carbon sequestration properties. However, traditional manufacturing of composites often results in the limited thermal insulation performance and embodied carbon footprint due to an increased density from material shrinkage and higher energy consumption during the water-based slurry drying process. Here, we report solvent spraying coupled with dry powder feedstock to manufacture highly porous silica/straw insulation composites. The manufactured composite exhibits negligible shrinkage with the density of 0.08 g/cm 3 , thermal conductivity of 27.8 mW/(m·K), flexural modulus of 3.1 MPa, and compressive modulus of 0.89 MPa. Additionally, the prepared composite demonstrates fire retardancy (burning rate of 0.5 mm/min) and recyclability (99%). Furthermore, this solvent-spraying strategy opens up opportunities of energy-efficient insulation materials for carbon-sequestration building sectors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure-Property Relationships of Additively Manufactured Ni-Nb Alloys [Slides]

In this work, scratch and nanoindentation testing was used to determine hardness, fracture toughness, strain rate sensitivity, and activation volumes on additively manufactured graded and uniform Ni-Nb bulk specimens. Characterization showed the presence of a two phase system consisting of Ni 3 Nb and Ni 6 Nb 7 intermetallics. Intermetallics were multimodal in nature, having grain and cell sizes spanning from a few nanometers to 10s of micrometers. The unique microstructure resulted in impressively high hardness, up to 20 GPa in the case of the compositionally graded sample. AM methods with surface deformation techniques are a useful way to rapidly probe material properties and alloy composition space.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure-Property Relationships of Additively Manufactured Ni-Nb Alloys [Slides]

In this work, scratch and nanoindentation testing was used to determine hardness, fracture toughness, strain rate sensitivity, and activation volumes on additively manufactured graded and uniform Ni-Nb bulk specimens. Characterization showed the presence of a two phase system consisting of Ni 3 Nb and Ni 6 Nb 7 intermetallics. Intermetallics were multimodal in nature, having grain and cell sizes spanning from a few nanometers to 10s of micrometers. The unique microstructure resulted in impressively high hardness, up to 20 GPa in the case of the compositionally graded sample. AM methods with surface deformation techniques are a useful way to rapidly probe material properties and alloy composition space.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploitation of Defects in High Entropy Ceramic Barrier Materials

A critical mission need exists to develop new materials that can withstand extreme environments and multiple sequential threats. High entropy materials, those containing 5 or more metals, exhibit many exciting properties which would potentially be useful in such situations. However, a particularly hard challenge in developing new high entropy materials is determining a priori which compositions will form the desired single phase material. The project outlined here combined several modeling and experimental techniques to explore several structure-property-relationships of high entropy ceramics in an effort to better understand the connection between their compositional components, their observed properties, and stability. We have developed novel machine learning algorithms which rapidly predict stable high entropy ceramic compositions, identified the stability interplay between configurational entropy and cation defects, and tested the mechanical stability of high entropy oxides using the unique capabilities at the Dynamic Compression Sector facility and the Saturn accelerator.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Novel Hydrogen Clathrate Hydrate

We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal x-ray diffraction, Raman spectroscopy, and first-principles calculations. The oxygen sublattice of the new clathrate hydrate matches that of ice II, while hydrogen molecules are in the ring cavities, which results in the trigonal R3c or R¯3c space group (proton ordered or disordered, respectively) and the composition of ( H 2 O) 6 H 2 . Raman spectroscopy and theoretical calculations reveal a hydrogen disordered nature of the new phase $C$$^{'}_{1}$, distinct from the well-known ordered C 1 clathrate, to which this new structure transforms upon compression and/or cooling. Furthermore, this new clathrate phase can be viewed as a realization of a disordered ice II, unobserved before, in contrast to all other ordered ice structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Novel Superionic Na Conductors for Solid‐State Na batteries: Materials and Interface

This project aims to advance the fundamental understanding on how the cation or anion doping influence on the crystal structure, phase stability and ion transport of novel Na superionic conductors. Specifically, we focus on the Na 3-x A x SbS 4-y X y family solid electrolytes (A: cation dopant, X: anion dopant), a class of promising materials for all-solid-state sodium batteries owing to their high ionic conductivity and compositional tunability. By integrating materials synthesis, neutron scattering, and electrochemical characterization and theoretical simulations, this project sees to elucidate 1) how does the synthesis approaches (solid-state reaction, low-temperature reaction) on the phase purity and doping process; 2) how chemical doping (A: cation dopants such as Sn; X: anion dopants such as Se, F) modulate lattice dynamics and Na+ migration as well as interface stability toward Na metal. Specifically, this project’s proposed technology involves three objectives: (1) synthesize novel Na-ion conductors (anion or cation doped Na 3 SbS 4 ) with high phase purity and examine their structural features (e.g., phase stability); (2) understand Na-ion conductive properties of new Na-ion conductors through a combination of experimental characterizations and theoretical simulations; (3) investigate the interface stability of novel Na superionic conductors with electrode materials in solid-state Na batteries. These objectives will be achieved through combined experimental synthesis/characterizations and computational approaches. The obtained knowledge will provide a comprehensive synthesis-structure-property correlation, enabling the rational design of novel solid-state conductors with excellent conductivity and stability.

25 ENERGY STORAGE↗
DOE OSTI2022

A Subspace-Inclusive Sampling Method for the Computational Design of Compositionally Graded Alloys

Abstract Compositionally graded alloys, a subclass of functionally graded materials (FGMs), utilize localized variations in composition with a single metal part to achieve higher performance than traditional single material parts. In previous work [Kirk, T., Galvan, E., Malak, R., and Arroyave, R., 2018, “Computational Design of Gradient Paths in Additively Manufactured Functionally Graded Materials,” J. Mech. Des., 140, p. 111410. 10.1115/1.4040816], the authors presented a computational design methodology that avoids common issues which limit a gradient alloy’s feasibility, such as deleterious phases, and optimizes for performance objectives. However, the previous methodology only samples the interior of a composition space, meaning designed gradients must include all elements in the space throughout the gradient. Because even small amounts of additional alloying elements can introduce new deleterious phases, this characteristic often neglects potentially simpler solutions to otherwise unsolvable problems and, consequently, discourages the addition of new elements to the state space. The present work improves upon the previous methodology by introducing a sampling method that includes subspaces with fewer elements in the design search. The new method samples within an artificially expanded form of the state space and projects samples outside the true region to the nearest true subspace. This method is evaluated first by observing the sample distribution in each subspace of a 3D, 4D, and 5D state space. Next, a parametric study in a synthetic 3D problem compares the performance of the new sampling scheme to the previous methodology. Lastly, the updated methodology is applied to design a gradient from stainless steel to equiatomic NiTi that has practical uses such as embedded shape memory actuation and for which the previous methodology fails to find a feasible path.

Engineering↗
DOE OSTI2024

Oak Ridge National Laboratory Thermoplastic Composite Joining of Pultruded Continuous Fiber Spars for Multi-Functional Battery Enclosure

Oak Ridge National Laboratory (ORNL) worked with DowAksa Industry to investigate the potential of using PA66 material to produce larger composite parts, transcending the limitations of traditional presses. The project aimed to develop a suitable material for printing battery boxes using Nylon 66 infused with 40 wt.% carbon fiber, compatible with the ORNL Additive Manufacturing and Compression Molding (AM-CM) system. However, even with extensive work, it was concluded that the material is not compatible with the AMCM process and suitable for joining using compression technique. Main reason for the incompatibility were found to be very high crystallinity of the PA66 grade chosen for this work. To improve printability, a modifier (proprietary) was added to decrease crystallinity, but this led to reduced thermal stability and adhesion issues.

36 MATERIALS SCIENCE↗
DOE OSTI2026

MAT 329: Cost Efficient, Bio-Derivable, and Lightweight Materials for Vehicle's Thermal Energy Management

Objective: Enable lightweight and multifunctional composites by combining CF composites with encapsulated phase-change materials for temperature regulation. Impacts: The multifunctionality of the composites provides benefits over today's aluminum enclosures which could help drive CF composites adoption; and By implementing CF composites, battery enclosures can be lightweighted leading to a greater vehicle efficiency.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Large language model-driven database for thermoelectric materials

Thermoelectric materials have the ability to convert waste heat into electricity, offering a valuable solution for energy harvesting. However, their widespread use is hindered by low conversion efficiency, the reliance on expensive rare earth elements, and the environmental and regulatory concerns associated with lead-based materials. A fast and cost-effective way to identify highly efficient thermoelectric materials is through data-driven methods. These approaches rely on robust and comprehensive datasets to train models. Although there are several databases on thermoelectric materials, there is still a need to collect and integrate experimental data from peer-reviewed research articles to capture diverse compositions and properties of materials. Here, in this work, we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery.

Database↗
DOE OSTI2023

Metal hydride composition-derived parameters as machine learning features for material design and H 2 storage

Though hydrogen is a promising energy carrier for a green future, many challenges persist. One is the difficulty in engineering storage solutions, with metal hydrides being a leading contender among solid-state strategies. To facilitate efficient searching of candidate materials, ridge regression, simple decision trees, random forest ensembles, and gradient boosting ensembles were employed to predict the energy of formation, with the random forest ensemble resulting in the lowest test set error. First, two public databases, Materials Project and HydPark, were searched for metal hydrides. Feature engineering was performed before the models were developed, resulting in electronegativity, density, atomic density, d-character, f-character, band gap, hydrogen weight fraction, magnetization, temperature, and pressure being retained. The models were then benchmarked by the lowest test error before a random forest ensemble was used to populate entries missing energy of formation. Furthermore, all were then scored by hydrogen storage capacity and energy of formation suitability. Readily available features including several derived from only the chemical formula which were found to be highly predictive. and so are promising for high-throughput screening of arbitrary novel hydride formulations and blends for thermodynamic feasibility.

25 ENERGY STORAGE↗
DOE OSTI2025

The power of lanthanides: same composition, but different lanthanides leading to different interesting materials properties, from magnetocalorics to molecular magnets and phosphors

Commonly accepted design concepts for ionic liquids (ILs) state that the constituting ions must be large and carry low, well-dispersed charges. A series of ILs based of pentadeca charged ILs with pentanuclear linear {Ln 5 } units ([Ln 5 (C 2 H 5 -C 3 H 3 N 2 -CH 2 COO) 16 (H 2 O) 8 ](Tf 2 N) 15 (C 3 H 3 N 2 = imidazolium moiety, Tf 2 N = bis(trifluoromethanesulfonyl)amide) with Ln = Er, Ho, Tm) demonstrates that these criteria are not absolute. Highly charged ions can also support IL formation, provided they are sufficiently large. Expanding the series of these unconventional, record pentadeca charged with new lanthanide representatives, led to the discovery of additional unprecedented properties for ILs: The Gd compound exhibits a strong magnetocaloric effect (MCE) in the liquid state with a maximum magnetic entropy change of −ΔS M = −11 J⋅kg −1 ⋅K −1 at 2 K for Δμ 0 H = 7 T. Albeit the Dy representative shows slow magnetic relaxation, the relaxation times are not favorable for practical application as a molecular magnet. Lastly, for both the Gd and the Y compound, phosphorescence in the seconds time scale is observed, which is, to the best of our knowledge, the longest ever reported for an IL.

Ionic Liquids↗