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All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Mechanical behavior of a ceramic matrix composite material

Monolithic ceramic materials have been used in industry for hundreds of years. These materials have proven their usefulness in many applications, yet, their potential for critical structural applications is limited. The existence of an imperfection in a monolithic ceramic on the order of several microns in size may be critical, resulting in catastrophic failure. To overcome this extreme sensitivity to small material imperfections, reinforced ceramic materials were developed. A ceramic matrix which has been reinforced with continuous fibers is not only less sensitive to microscopic flaws, but is also able to sustain significant damage without suffering catastrophic failure. A borosilicate glass reinforced with several layers of plain weave silicon carbide cloth (Nicalon) was studied. The mechanical testing which was performed included both flexural and tensile loading configurations. This testing was done not only to determine the material properties, but also to initiate a controlled amount of damage within each specimen. Several nondestructive testing techniques, including acousto-ultrasonics (AU), were performed on the specimens periodically during testing. The AU signals were monitored through the use of an IBM compatible personal computer with a high speed data acquisition board. Software was written which manipulates the AU signals in both the time and frequency domains, resulting in quantitative measures of the mechanical response of the material. The measured AU parameters are compared to both the mechanical test results and data from other nondestructive methods including ultrasonic C-scans and penetrant enhanced x ray radiography.

Grosskopf, Paul P.↗
NASA NTRS2001

Computed Tomography Support for Microgravity Materials Science Experiments

The accurate measurement of density in both liquid and solid samples is of considerable interest to Principal Investigators with materials science experiments slated for the ISS. The work to be described is an innovative application of a conventional industrial nondestructive evaluation instrument. Traditional applications of industrial computed tomography (CT) rely on reconstructing cross sections of large structures to provide two-dimensional planar views which can identify defects such as porosity, or other material anomalies. This has been done on microgravity materials science experiments to check the integrity of ampoule-cartridge assemblies for safety purposes. With a substantially monoenergetic flux, as can be obtained with a radioactive cobalt source, there will be a direct correlation between absorption and density. Under such conditions it then becomes possible to make accurate measurements of density throughout a sample, and even when the sample itself is enclosed within a furnace and a safety required cartridge. Such a system has been installed at Kennedy Space Center (KSC) and is available to PIs to examine samples before and after flight. The CT system is being used to provide density information for two purposes. Firstly, the determination of density changes from liquid to solid is vital information to the PI for purposes of modeling the solidification behavior of his sample, and to engineers who have to design containment ampoules and must allow for shrinkage and other volume changes that may occur during processing. While such information can be obtained by pycnometric measurements, the possibility of using a furnace installed on the CT system enables one to examine potentially dangerous materials having high vapor pressures, while not needing visible access to the material. In addition, uniform temperature can readily be obtained, and the system can be controlled to ramp up, hold, and ramp down while collecting data over a wide range of parameters automatically. Results of initial tests on low melting point elements such as gallium, indium and tin will be presented, and the intent is to proceed to compounds such as InSb, HgCdTe and CdTe. Alloys such as Pb-Sb (PI - Poirier, U AZ) and Cu-Al (PI - Trivedi, Ames Lab.), which are the subjects of flight experiments, will also be examined. The second application is the conversion of measured density values directly to composition. This was successfully done with the mercury cadmium telluride alloys grown on the second and fourth United States Microgravity Payload (USMP-2 and USMP-4) missions by Lehoczky. CdTe values along the length of the boules were obtained at KSC prior to cutting the sample, and could have been obtained prior to its removal from the cartridge and ampoule. Examples of the data obtained will be shown. It is anticipated that several of the materials science PIs will avail themselves of the technique described, initially for determining densities prior to flight, and then to acquire early quantitative data on the compositional variation within their samples.

Gillies, Donald C.↗
NASA NTRS1997

BFS Method for Alloys Optimized and Verified for the Study of Ordered Intermetallic Material

The aerospace industry has a need for new metallic alloys that are lightweight and have high strength at elevated temperatures. The BFS (Bozzolo, Ferrante, and Smith) method is a new, computationally efficient and physically sound quantum semi-perturbative approach for describing metals and their defects. Based on a simple interpretation of the alloy formation process that identifies strain and chemical contributions to the energy of the alloy, the method provides an atom-by-atom description of an alloy. Its implementation requires little more than algebra and the solution of transcendental equations. At the NASA Lewis Research Center, we have demonstrated that BFS can investigate the properties of a large number of alloys with a minimum computational effort on low-level computers. This screening allows the selection of the best alloy candidates for a particular application and, therefore, promises large cost savings over current approaches.

Source record↗
DOE OSTI2020

Durable polymer-aerogel based superhydrophobic coatings: a composite material

Provided are polymer-aerogel composite coatings, devices and articles including polymer-aerogel composite coatings, and methods for preparing the polymer-aerogel composite. The exemplary article can include a surface, wherein the surface includes at least one region and a polymer-aerogel composite coating disposed over the at least one region, wherein the polymer-aerogel composite coating has a water contact angle of at least about 140° and a contact angle hysteresis of less than about 1°. The polymer-aerogel composite coating can include a polymer and an ultra high water content catalyzed polysilicate aerogel, the polysilicate aerogel including a three dimensional network of silica particles having surface functional groups derivatized with a silylating agent and a plurality of pores.

Kissel, David J.↗
DOE OSTI2024

Navigating high-dimensional process-structure–property relations in nanocrystalline Pt-Au alloys with machine learning

For decades, materials scientists have relied on the process-structure–property paradigm to guide investigations into material behaviors. Traditional studies often examine a limited number of process-structure–property variables, striving to elucidate mechanisms governing material response. However, this approach is time consuming and can limit exploration, as well as the discovery of process-structure–property relations in novel materials. In this paper, we combined combinatorial sputter deposition and multi-modal high-throughput materials characterization with feedforward neural networks to establish high-dimensional process-structure–property relations in Pt-Au alloys, yielding nanocrystalline alloys with high hardness and low resistivity relevant to electrical contact switch applications. We mapped three indicators of process conditions (composition and two atomic deposition characteristics) onto four indicators of material structure (X-ray diffraction, film thickness, density, and surface roughness) and two indicators of material properties (hardness and resistivity), resulting in 784 unique combinations evaluated over a 13-dimensional space. The neural networks predicted Pt-Au alloys with 18–24 at.% Au, when deposited at specific conditions, to have a nanoindentation hardness up to 7.2 GPa. This high hardness value, comparable to some steels, represents a 3-fold improvement in hardness over “hard gold”, a commonly used electrical contact alloy, while maintaining requisite electrical conductivity. The neural network models provide an avenue to identify expected process windows capable of maximizing material performance.

Electrical contact materials↗
DOE OSTI2019

Evaluating and modeling rate sensitivity in advanced reactor structural materials: 316H, Gr. 91, and A617

Advanced reactor systems operate at high temperatures to achieve better thermal efficiency. During transients from lower temperatures to high operating temperatures structural metals transition from rate insensitive behavior to rate dependent behavior. In the rate dependent regime creep and plastic deformation are not separable hence requiring a unified treatment with a viscoplastic model. Several bounding design methods in the ASME Boiler and Pressure Vessel Code, Section III, Division 5, Subsection HB, Subpart B assume a decoupled treatment of creep and plasticity so establishing the boundary of the rate insensitive regimes for advanced reactor structural materials is necessary to set limits for the use of these bounding design methods. In the rate sensitive regime new bounding methods or fully inelastic analysis are required for the design of Division 5 Class A components. During temperature transients these components may operate in both the rate insensitive and rate sensitive regions, requiring computational models that can represent both types of behavior. This work establishes criteria for material rate sensitivity and develops a new composite method for modeling constitutive response in both the rate sensitive and rate insensitive regimes for three Division 5, Class A materials: 316H austenitic stainless steel, Grade 91 ferritic-martensitic steel, and Alloy 617, a nickel-based alloy. Both the criteria and new modeling strategy apply the concept of a normalized activation energy for thermally activated mechanisms developed by Kocks, Mecking, and co-workers. Specifically, this work quantifies the average rate sensitivity of the three materials from an experimental database collected from the literature. Additionally, this work develops rate sensitivity criteria and a complete model for each material that can transition between both deformation regimes and provides several example simulations demonstrating the accuracy of the models and the numerical performance of the composite modeling method.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Engineering Electronic Band Structure of Indium-doped Cd 1-x Mg x O Alloys for Solar Power Conversion Applications

CdO-based transparent conducting oxide thin films have great potential applications in many optoelectronic devices because of their high mobility, low resistivity, and high transparency over a wide spectral range. However, because of the low band gap of only 2.2 eV, the transparency of this material is limited in the UV spectral range. Alloying of undoped CdO with a larger band gap material such as MgO increases the band gap but tends to degrade electrical conductivity. Recently, it has been demonstrated that In doping of CdO greatly improves the electrical characteristic of this material by increasing both the carrier density and the mobility. In this work, we present a comprehensive study on CdMgO alloys doped with up to 4 % In. Here, we show that the doping with In extends the composition range of conducting films with a composition of up to 40% of Mg and a band gap of 3.5 eV. Our results could open up a new pathway to transparent conducive oxides that could be used as low-resistivity contacts and UV-transparent electrn emitter windows in thin-film photovoltaic technologies.

14 SOLAR ENERGY↗
DOE OSTI2017

Effect of transition metal composition on electrochemical performance of nickel-manganese-based lithium-rich layer-structured cathode materials in lithium-ion batteries

To evaluate the effect of transition metal composition on the electrochemical properties of Li-rich layer-structured cathode materials, Li{sub 1.2}Ni{sub x}Mn{sub 0.8−x}O{sub 2} (x=0.2, 0.25, 0.3, and 0.4) were synthesized, and their electrochemical properties were investigated. As nickel content x increased in Li{sub 1.2}Ni{sub x}Mn{sub 0.8−x}O{sub 2} (x=0.2, 0.25, 0.3, and 0.4), charge-discharge capacities at a low C-rate (0.05 C) decreased. The results obtained by dQ/dV curves indicate that, as the nickel content increased, the discharge capacity below 3.6 V greatly decreased, but that above 3.6 V increased. As the C-rate of the discharge process increased, the discharge reaction of Li{sub 1.2}Ni{sub x}Mn{sub 0.8−x}O{sub 2} (x=0.2) below 3.6 V greatly decreased. In contrast, that above 3.6 V slightly decreased. This indicates that the discharge reaction above 3.6 V exhibits higher rate performance than that below 3.6 V. For the high-nickel-content cathodes, the ratio of the discharge capacity above 3.6 V to the total discharge capacity was high. Therefore, they exhibited high rate performance. - Graphical abstract: Figure shows the discharge curves of Li{sub 1.2}Ni{sub x}Mn{sub 0.8−x}O{sub 2} (x=0.2 and 0.3) within potential range of 2.5−4.6 V (vs. Li/Li{sup +}) at 0.05 and 3 C. At low C-rate (0.05 C), the discharge capacity of high-nickel-content cathode (Li{sub 1.2}Ni{sub 0.3}Mn{sub 0.5}O{sub 2}) was less than that of low-nickel-content cathode (Li{sub 1.2}Ni{sub 0.2}Mn{sub 0.6}O{sub 2}); however, the discharge potential and capacity of Li{sub 1.2}Ni{sub 0.3}Mn{sub 0.5}O{sub 2} was higher than those of Li{sub 1.2}Ni{sub 0.2}Mn{sub 0.6}O{sub 2} at high C-rate (3 C). This means that the increase in Ni/Mn ratio was effective in improving rate-performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Resolving Charge Distribution for Compositionally Heterogeneous Battery Cathode Materials

The isostructural nature of Li-layered cathodes allows for accommodating multiple transition metals (TMs). However, little is known about how the local TM stoichiometry influences the charging behavior of battery particles thus impacting battery performance. In this work, we develop heterogeneous compositional distributions in polycrystalline LiNi 1–x–y Mn x Co y O 2 (NMC) particles to investigate the interplay between local stoichiometry and charge distribution. These NMC particles exhibit a broad, continuous distribution of local Ni/Mn/Co stoichiometry, which does not compromise the global layeredness. The local Mn and Ni concentrations in individual NMC particles are positively and negatively correlated with the electrochemically induced Ni oxidation, respectively, whereas the Co concentration does not impose a clear effect on the Ni oxidation. The resulting material delivers excellent reversible capacity, rate capability, and cycle life at high operating voltages. Engineering Ni/Mn/Co distribution in NMC particles may provide a path toward controlling the charge distribution and thus chemomechanical properties of polycrystalline battery particles.

25 ENERGY STORAGE↗
DOE OSTI2020

A review of composite solid-state electrolytes for lithium batteries: fundamentals, key materials and advanced structures

All-solid-state lithium ion batteries (ASSLBs) are considered next-generation devices for energy storage due to their advantages in safety and potentially high energy density. As the key component in ASSLBs, solid-state electrolytes (SSEs) with non-flammability and good adaptability to lithium metal anodes have attracted extensive attention in recent years. Among the current SSEs, composite solid-state electrolytes (CSSEs) with multiple phases have greater flexibility to customize and combine the advantages of single-phase electrolytes, which have been widely investigated recently and regarded as promising candidates for commercial ASSLBs. Based on existing investigations, herein, we present a comprehensive overview of the recent developments in CSSEs. Initially, we introduce the historical development from solid-state ionic conductors to CSSEs, and then summarize the fundamentals including mechanisms of lithium ion transport, key evaluation parameters, design principles, and key materials. Finally, four main types of advanced structures for CSSEs are classified and highlighted according to the recent progress. Moreover, advanced characterization and computational simulation techniques including machine learning are reviewed for the first time, and the main challenges and perspectives of CSSEs are also provided for their future development.

25 ENERGY STORAGE↗
DOE OSTI2022

Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science

Abstract The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of effective (or downfolded) Hamiltonians in small-dimensionality sub-space, usually identified with the so-called active space, of the entire Hilbert space. The resulting downfolded Hamiltonians integrate out the external (out-of-active-space) Fermionic degrees of freedom from the internal (in-the-active-space) parameters of the wave function, which can be determined as components of the eigenvectors of the downfolded Hamiltonians in the active space. This paper will discuss the extension of non-Hermitian (associated with standard CC formulations) and Hermitian (associated with the unitary CC approaches) downfolding formulations to composite quantum systems commonly encountered in materials science and chemistry. The non-Hermitian formulation can provide a platform for developing local CC approaches, while the Hermitian one can serve as an ideal foundation for developing various quantum computing applications based on the limited quantum resources. We also discuss the algorithm for extracting the semi-analytical form of the inter-electron interactions in the active spaces.

Bauman, Nicholas P.↗
DOE OSTI2018

Report on the Initial Loading of SS3 Specimens from the First Commercial Heat of Alloy 709 in Sodium Materials Test Loops for Long-term Exposure

This report provides an update on the understanding of the effects of sodium exposures on tensile properties of advanced alloy A709 in support of the design and operation of structural components in sodium-cooled fast reactors (SFRs). The report is a Level 2 deliverable in FY18(M2NT-18AN050503011), under the Work Package NT-18AN05050301, “A709 Sodium Compatibility” performed by Argonne National Laboratory (ANL), as part of the Advanced Materials Development Program for Fast Reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1966

Silver-palladium braze alloy recovered from masking materials

Method for recovering powdered silver-palladium braze alloy from an acrylic spray binder and rubber masking adhesive used in spray brazing is devised. The process involves agitation and dissolution of masking materials and recovery of suspended precious metal particles on a filter.

Cierniak, R.↗