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NASA NTRS1978

Fabrics for fire resistant passenger seats in aircraft

The essential elements of the problem and of approaches to improved fire resistance in aircraft seats are reviewed. The performance requirements and availability of materials, delay in the ignition of upholstery fabric by a small source are considered a realistic objective. Results of experimental studies on the thermal response of fabrics and fabric/foam combinations suggest significant conclusions regarding: (1) the ignition behavior of a commercial 90/10 wool/nylon upholstery fabric relative to fabrics made from thermally stable polymers; (2) the role of the foam backing; (3) the behavior of seams. These results, coupled with data from other sources, also confirm the importance of materials' interactions in multicomponent assemblies, and the need for system testing prior to materials' selection. The use of an interlinear or thermal barrier between upholstery fabric and foam is a promising and viable approach to improved fire resistance of the seat assembly, but experimental evaluation of specific combinations of materials or systems is an essential part of the selection process.

Tesoro, G. C.↗

DOE OSTI2024

The Role of Composition on Radiation Tolerance of Multicomponent Alloys for Plasma-Facing Materials

Presentation on LDRD work that will be presented at TOFE

Cusentino, Mary Alice↗

DOE OSTI2023

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic-level effects of γ radiation on both single- and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p-XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO-LUMO surface mapping calculations provided atomistic-level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

In situ laser profilometry for material segmentation and digital reconstruction of a multicomponent additively manufactured part

In addition to its ability to produce geometrically complex parts, additive manufacturing offers a unique opportunity to collect data about a component while it is being fabricated. However, there has only been limited effort to characterize parts morphologically and compositionally in situ. In this article, we present a layer-by-layer, laser profilometry-based in situ characterization technique as a method to digitally reconstruct a multi-material part. Data collected by the laser profilometer yields height maps and grayscale images which are voxelized using purpose-built software to volumetrically reconstruct the part. Additionally, the same part was also analyzed using X-ray computed tomography (CT) which was not able to resolve the different compositional regions within the part, but captured the filament morphology. The part was then bisected to compare the digital reconstruction to the actual part morphology and composition. Overall, the digital reconstruction was in good agreement with both the CT and bisected images. Deviations between the digital reconstruction and the CT/bisected images are likely the result of image segmentation settings or material shifts after data was collected. The in situ characterization method demonstrated here sets the stage for real time process monitoring and paves the way for additively manufactured parts that are “born qualified.”

36 MATERIALS SCIENCE↗

DOE OSTI2024

Resonant Soft X-ray Scattering Reveals Hierarchical Structure in a Multicomponent Vapor-Deposited Glass

Multiphase vapor-deposited glasses are an important class of materials for organic electronics, particularly organic photovoltaics and thermoelectrics. These blends are frequently regarded as molecular alloys and there have been few studies of their structure at nanometer scales. Here, in this work, we show that a codeposited system of TPD (N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine) and DO37 (disperse orange 37), two small molecule glass-formers, separates into amorphous, compositionally distinct phases with a domain size and spacing ca. 10s of nanometers that depends on substrate temperature during deposition. Domains rich in one of the two components become larger and more pure at higher deposition temperatures. We use resonant soft X-ray scattering (RSoXS) complemented with atomic force microscopy (AFM) and photoinduced force microscopy to measure the phase separation, topography, and purity of the deposited films. A forward-simulation approach to RSoXS analysis, the National Institute of Standards and Technology RSoXS Simulation Suite (NIST RSoXS simulation suite), is used with models developed from AFM images to evaluate the energy dependence of scattering across multiple length scales and interpret the RSoXS with respect to structure within the films. We find that the RSoXS is sensitive to a length scale of phase separation buried within the film that is consistent with the surface composition profile, and correlates to the topography to an extent that depends on substrate temperature. We demonstrate that vacuum scattering, which is often ignored in RSoXS analysis, contributes significantly to the features and energy dependence of the RSoXS pattern, and then illustrate how to properly account for vacuum scattering to analyze films with significant roughness. We then use this analysis framework to understand structure development mechanisms that occur during vapor deposition of a TPD-DO37 codeposited glass with results that outline paths to tune morphology in multicomponent materials.

36 MATERIALS SCIENCE↗

NASA NTRS1978

Laboratory analogues to cosmic dust

Results are reported for a study of the condensation of a number of solids that are likely candidates for dust formed in astronomical environments. The condensate materials were produced by vaporizing a portion of a solid target of chosen composition by a laser pulse in an atmosphere of H2, O2, or Ar at 1 atm pressure. The systems studied include olivine, pyroxene, Fe-Ni alloy, Al2O3, carbon, CaCO3, SiC, Au-olivine powders, and Au-Al2O3 powders. Possible relations among the sizes, chainlike structures, and chemistries of the condensates and of grains formed in astronomical systems are investigated. The results indicate that the laser evaporation technique is useful for providing a wide variety of grain systems that are analogous to astronomical grain systems and that the grain materials produced are useful for spectral studies of materials believed to exist in astronomical environments, both as single materials and as multicomponent grain systems

Stephens, J. R.↗

NASA NTRS1999

A Novel Acousto-Electric Levitator for Studies of Drop and Particle Clusters and Arrays

A novel and compact instrumentation for studying the behavior of drop sprays and of clusters of drops now permits fundamental research into the behavior of reacting and non-reacting fluid and solid species. The new capability is made possible by simultaneous acousto-electric levitation and charging of "seed" droplets (10-30 microns in diameter) which come together in 2-D clusters (with up to 300 droplets). These clusters are interesting in their own right because of their crystalline and quasi-crystalline forms, which depend on the acoustic and electric field parameters. By varying the electric and acoustic field intensities, one can cause a cluster of droplets to condense into larger drops (e.g. 50-300 microns) which, because of their charge, form uniformly spaced 2-D arrays of monodispersed drops (e.g. 30-40 array drops in preliminary experiments). One or more layers of these 2-D arrays can form in the acoustic standing wave. Such a configuration permits a wide range of fundamental studies of drop evaporation, combustion, and nucleation. The drops can be single or multicomponent. Therefore, fundamental materials studies can also be performed. Using this same Cluster and Array Generation (CAG) instrumentation, it has been also possible in preliminary experiments to demonstrate the clustering and arraying of solid particles, both coated with an electrically conducting layer and uncoated, and both charged and uncharged.

Tian, Yuren↗

NASA NTRS1993

A numerical treatment of geodynamic viscous flow problems involving the advection of material interfaces

Effective numerical treatment of multicomponent viscous flow problems involving the advection of sharp interfaces between materials of differing physical properties requires correction techniques to prevent spurious diffusion and dispersion. We develop a particular algorithm, based on modern shock-capture techniques, employing a two-step nonlinear method. The first step involves the global application of a high-order upwind scheme to a hyperbolic advection equation used to model the distribution of distinct material components in a flow field. The second step is corrective and involves the application of a global filter designed to remove dispersion errors that result from the advection of discontinuities (e.g., material interfaces) by high-order, minimally dissipative schemes. The filter introduces no additional diffusion error. Nonuniform viscosity across a material interface is allowed for by the implementation of a compositionally weighted-inverse interface viscosity scheme. The combined method approaches the optimal accuracy of modern shock-capture techniques with a minimal increase in computational time and memory. A key advantage of this method is its simplicity to incorporate into preexisting codes be they finite difference, element, or volume of two or three dimensions.

Lenardic, A.↗

DOE OSTI2025

Utilizing Single-Crystalline Transformations for Precise Atom Placement in Multicomponent Cluster-Based Coordination Networks

The assembly of cluster or superatom building-blocks into extended solids has revolutionized materials design, enabling the synthesis of modular semiconductors with well-defined structures and tunable electronic, magnetic or optical properties. This strategy has recently advanced the synthesis of complex metal oxides with multifunctional or emergent behaviors, but precise atom placement of multiple elements with similar chemistries or preferred coordination environments remains a significant challenge. Here, in this study, we present a strategy for synthesizing polyoxometalate (POM)-based coordination networks with up to three different cations in precisely defined positions. Our approach leverages a single-crystal-to-single-crystal (SCSC) transformation in which the spatial placement of cations is governed by their availability at distinct stages of crystallization and transformation. Specifically, [ZP 5 W 30 O 110 ] (15-n)- (Z = Na + , K + , Ca 2+ , Ag + , Bi 3+ , Y 3+ , any Ln 3+ , Th 4+ ) is coordinatively assembled with various bridging metal cations (Y 3+ , any Ln 3+ , Th 4+ ). By using the encapsulated cation (Z) to "label" the POM, we track the phase-transformation and confirm the retention of single crystallinity. The integrated use of POM labeling and SCSC transformation enables rational control over cation distribution and establishes a versatile strategy for constructing multicomponent materials with high compositional and spatial precision.

Chen, Linfeng [Univ. of California, San Diego, CA ↗

DOE OSTI2025

Designing for cooperative grain boundary segregation in multicomponent alloys

Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that only competition is possible between solute species. In this paper, we show that solute elements can cooperate in the way they segregate to grain boundaries: In properly targeted alloys, the different chemical species cooperate to each fill complementary grain boundary sites disfavored by the other. By developing a theoretical “spectral” approach to this problem based on quantum-accurate grain boundary site distributions, we show how grain boundaries can be cooperatively alloyed, whether by depletion or enrichment. We provide machine-learned cosegregation information for over 700 ternary aluminum-based alloys and experimentally validate the concept in one ternary alloy where cosegregation is not expected by prior models but is expected based on the cooperative model.

grain boundaries↗

DOE OSTI2020

Rietveld Refinement for Macromolecular Powder Diffraction

Powder X-ray diffraction (PXRD) has been employed extensively for the structural characterization of materials, quantitative analysis of multicomponent mixtures, phase identification, texture, and microstructural analysis. At the heart of all those lies the Rietveld method, which has revolutionized the use of powder diffraction for materials studies. Initially applied to minerals and inorganics, the Rietveld method has progressively been used for more complex materials, for instance, zeolites and pharmaceuticals. A major advance of the method came some 20 years ago, when the first protein structure was successfully refined. Because of the sheer complexity of macromolecules, several new approaches and algorithms had to be pioneered or adapted from macromolecular single-crystal diffraction experiments, thus constituting macromolecular PXRD a quite unique field of study. This review aims to provide necessary elements of theory and application of structure solution and refinement via the Rietveld method for macromolecular PXRD data. Here, practical explanations and highlighted case studies are also presented.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Computational Evaluation of Thermal Response of Open-Cell Foam With Circular Pore (Computional Evaluation of Thermal Response of Open-Cell Foam with Circular Pore)

The evaluation of effective material properties in heterogeneous materials (e.g., composites or multicomponent structures) critically relevant to a wide spectrum of applications, including nuclear power, electronic packaging, flame retardants, hypersonics, and gas turbine power. The work described in this paper is centered around the numerical assessment of the thermal behavior of porous materials obtained from finite element thermal modeling and simulation. Here, two-dimensional, steady state analyses were performed on unit cells with centered, circular pores using a second order accurate Galerkin finite element method (FEM). The effective thermal conductivities of the porous systems were examined, encompassing a range of porosities from 4.9% to 60.1%. The geometries of the models were generated based on ordered circular pores for each modeled porosity level. The system response quantity (SRQ) under investigation was the dimensionless effective thermal conductivity across the unit cell. The dimensionless effective thermal conductivity was compared across all simulated cases, producing a trend between porosity and effective thermal conductivity. In the presented investigation, the method of manufactured solutions (MMS) was used to perform code verification, and the grid convergence index (GCI) was employed to estimate discretization uncertainty as solution verification. Code verification concluded an approximately second order accurate Galerkin FEM solver. It was found that the introduction of porosity to the unit cell material structure reduces effective thermal conductivity, as anticipated. Numerical results obtained in this study are compared to an analytical solution and to a sample of empirical data.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Advancing GRCop-based Bimetallic Additive Manufacturing to Optimize Component Design and Applications for Liquid Rocket Engines

Additive manufacturing (AM) is advancing many applications of component design for liquid rocket engines. The ability to rapidly design and manufacture components has provided significant opportunities for development and flight programs across the propulsion industry. AM has demonstrated significant advantages that include cost and schedule savings in addition to performance improvements through new design opportunities. While these performance advantages can be in the characteristics of complex design features, they can also be in the form of new materials. AM has been demonstrated in these various component applications using a variety of metal alloys, many of which are traditional alloys for extreme environments. Additional developments were completed using AM to provide new alloys and maturing these material uses for high performance applications. Almost all of the prior developments across component applications have focused on single-alloys in these AM processes. NASA and industry partners have focused in recent years to advance processing to create bimetallic and multicomponent AM processes and materials. The role of multi-alloy AM offers advantages since it can further optimize weight, optimize reliability and performance by increasing the strength to weight ratio of a component, and can optimize materials for various engineering requirements. This is particularly important in liquid rocket engine combustion devices that must reject heat in high heat flux environments yet maintain adequate structural margins under high operational pressure. NASA has been exploring several AM processes, materials, and applications for combustion devices, specifically combustion chambers, injectors, nozzles, and ignition systems. These components require fine geometric features for internal flow or cooling functionality. They experience high thermal gradients across thin-walls and must survive high pressures and temperatures from propellants and the combustion process. A copper-based alloy is normally used to provide high thermal conductivity, but at the detriment of increased weight if used as a single alloy in an AM chamber. Various AM processes were demonstrated on these components using a copper-based alloy/superalloy bimetallic solution. The AM processes being explored individually and in combination for bimetallic applications include Laser Powder Bed Fusion (L-PBF), Laser Powder Directed Energy Deposition (LP-DED), and cold spray. The combination of bimetallic material combinations explored in this research include copper-based material primarily and superalloys, Inconel 625 or NASA HR-1. The various aspects of the additive manufacturing processes and challenges, materials characterization, and the testing of bimetallic components in a relevant environment will be discussed.

Additive Manufacturing↗

NASA NTRSDate not supplied

Advancing GRCop-based Bimetallic Additive Manufacturing to Optimize Component Design and Applications for Liquid Rocket Engines

Additive Manufacturing↗

DOE OSTI2025

Machine learning approaches for intentional materials engineering

In this article, the development of nanoporous metals and metallic composites through dealloying processes presents significant opportunities in materials engineering. However, designing multicomponent precursor alloys and establishing corresponding processing methods that yield predictable compositions and nanostructures remain a complex challenge. This article explores how machine learning (ML)-augmented computational and experimental methodologies can tackle these challenges by predicting precursor alloy compositions, final nanoporous structures, and mechanical properties, while integrating ML-enabled autonomous experimentation for material design and quantification. We highlight recent advancements in applying ML to nanostructured materials design via dealloying and discuss how techniques from other nanomaterial designs can be adapted for improved control over morphological and compositional outcomes in nanoporous and nanocomposite materials. Furthermore, we explore the role of ML in autonomous synchrotron x-ray experimentation, enabling real-time feedback between modeling and experimental setups. ML-driven approaches to microstructure characterization and mechanical property prediction are also examined, with a focus on modeling and advanced imaging techniques such as three-dimensional nanotomography. Finally, this article outlines future directions for ML-enhanced materials science, emphasizing the exploration of high-dimensional parameter spaces and the incorporation of materials kinetics into processing and property evaluation, ultimately advancing the design of nanoporous structures and materials science.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Containerless synthesis of ceramic materials using microwave heating

It was demonstrated that microwave heating technique may be employed for the synthesis of a number of multicomponent ceramic oxide-based materials, e.g., YBa2Cu3O7 and CuFe2O4. A characteristic, and potentially extremely useful, feature of such synthesis is that they occur in significantly less time than that required using conventional furnace-based techniques. However, the information obtained to date is necessarily rather empirical, and systematic investigations of the use of microwave heating for the synthesis of ceramic materials are required. The synthesis of ceramic materials at high temperatures are often affected by unwanted, deleterious reactions of the reactants and/or products with the reaction container. Consequently, it is of interest to investigate the high temperature synthesis of ceramic materials using microwave heating in a containerless environment.

Dunn, B.↗

NASA NTRS2003

New Oxide Ceramic Developed for Superior High-Temperature Wear Resistance

Ceramics, for the most part, do not have inherently good tribological properties. For example friction coefficients in excess of 0.7 have been reported for silicon nitride sliding on silicon nitride or on bearing steel (ref. 1). High friction is always accompanied by considerable wear. Despite their inherently poor tribological properties, the high strength and high toughness of silicon nitride (Si3N4) ceramics has led to their successful use in tribological applications (refs. 1 to 4). The upper temperature limit for the application of Si3N4 as wear-resistant material is limited by reaction with the tribological environment (ref. 3). Silicon nitride is known to produce a thin silicon dioxide film with easy shear capability that results in low friction and low wear in a moist environment (ref. 5). At elevated temperatures, the removal of the reaction product that acts as lubricant causes the friction coefficient to increase and, consequently, the wear performance to become poor. New materials are sought that will have wear resistance superior to that of Si3N4 at elevated temperatures and in harsh environments. A new class of oxide ceramic materials has been developed with potential for excellent high-temperature wear resistance. The new material consists of a multicomponent oxide with a two-phase microstructure, in which the wear resistance of the mixed oxide is significantly higher than that of the individual constituents. This is attributed to the strong constraining effects provided by the interlocking microstructures at different length scales, to the large aspect ratio of the phases, to the strong interphase bonding, and to the residual stresses. Fretting wear tests were conducted by rubbing the new ceramic material against boron carbide (B4C). The new ceramic material produced a wear track groove on B4C, suggesting significantly higher wear resistance for the oxide ceramic. The new material did not suffer from any microstructural degradation after the wear test. The wear rate of the new ceramic material at 600 C was determined to be on the order of 10-10 mm3/N-m, which is 3 to 5 orders of magnitude lower than that for the current state-of-theart wear-resistant materials (Si3N4and B4C). The friction coefficient of the new ceramic materials is on the order of 0.4, which is significantly lower than that of silicon nitride. This new class of oxide materials has shown considerable potential for applications requiring high wear resistance at high temperatures and in harsh environments. New understanding of the wear behavior of ceramic materials is emerging as a result of the surprisingly high wear resistance of two-phase oxide ceramics. There is excellent potential for further improvements in the wear resistance of oxide ceramics through optimizing the microstructure and altering the crystallographic properties of specific oxide materials as a second phase to reduce the coefficient of friction at elevated temperatures.

Sayir, Ali↗

DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗