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DOE OSTI2026

Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds

Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.

Hydration↗

NASA NTRS1994

LH2 fuel tank design for SSTO

This report will discuss the design of a liquid hydrogen fuel tank constructed from composite materials. The focus of this report is to recommend a design for a fuel tank which will be able to withstand all static and dynamic forces during manned flight. Areas of study for the design include material selection, material structural analysis, heat transfer, thermal expansion, and liquid hydrogen diffusion. A structural analysis FORTRAN program was developed for analyzing the buckling and yield characteristics of the tank. A thermal analysis Excel spreadsheet was created to determine a specific material thickness which will minimize heat transfer through the wall of the tank. The total mass of the tank was determined by the combination of both structural and thermal analyses. The report concludes with the recommendation of a layered material tank construction. The designed system will include exterior insulation, combination of metal and organize composite matrices and honeycomb.

Wright, Geoff↗

NASA NTRSDate not supplied

Flammability Test Method for Materials Intended for Use as Fire Barriers in Crewed Habitats

In some crewed-spacecraft applications, onboard materials are intentionally selected to function as hazard control barriers to prevent powered hardware and/or ignited flammable items from igniting nearby flammable materials by acting as non-breaching, non-flammable containment (e.g., cargo transfer bags, zero gravity stowage racks, and jettison stowage bags on the International Space Station). Historically, flammability self-extinguishment testing of broad acreage or outermost layer materials alone was believed to be sufficient to verify overall flammability compliance. Though required, testing on design features such as threaded seams and zippers was not performed due to the incorrect assumption that flammability performance would not be impacted. However, recent coupon level testing of layups and configurations consisting of multiple materials have revealed that these features may be more susceptible to ignition and fire propagation than the bulk material. Additionally, configurational coupon ignition and propagation testing does not explicitly determine a material’s ability to provide protection to vulnerable flammable hardware. The need to evaluate this gap in assessing material or layup effectiveness as fire barriers between ignition sources and flammable materials led to the development of a new configuration-based fire barrier test. Test setup, relevant configurations, and test validation are discussed. The new barrier test method establishes a configuration for the test apparatus, identifies a conservative ignitor configuration, and defines pass/fail criteria. Test setup, relevant configurations, and test validation are discussed.

Susana Harper↗

NASA NTRS1974

Noise and vibration level reduction by covering metal structures with layers of damping materials

One of the most important methods of reducing the noise and vibration level is the damping of the secondary sources, such as metal plates, often used in vehicle structures, by means of covering materials with high internal viscosity. Damping layers are chosen at an optimum thickness corresponding to the frequency and temperature range in which a certain structure works. The structure's response corresponding to various real situations is analyzed by means of a measuring chain including electroacoustical or electromechanical transducers. The experimental results provide the dependence of the loss factor and damping transmission coefficient as a function of the damping layer thickness or of the frequency for various viscoelastic covering materials.

Rugina, I.↗

NASA NTRS1990

CFD spinoff - Computational electromagnetics for radar cross section (RCS) studies

A finite-volume discretization procedure derived from proven CFD methods is used to solve the conservation form of the time-domain Maxwell's equations, in order to compute EM scattering from layered objects. This time-domain approach handles both single-frequency/continuous wave and broadband-frequency/pulse incident excitation. Arbitrarily shaped objects are modeled by means of a body-fitted coordinate transformation; complex internal/external structures with many material layers are treated through the implementation of a multizone framework capable of handling any type of zonal boundary condition. Results are presented for various two- and three-dimensional problems.

Shankar, Vijaya↗

DOE OSTI2025

Twist-engineered phonon polaritons in α − V 2 O 5

The advent of layered materials has unveiled new opportunities for tailoring electromagnetic waves at the subwavelength scale, particularly through the study of polaritons, a hybrid light–matter excitation. In this context, twist-optics, which investigates the optical properties of twisted stacks of van der Waals (vdW) layered specimens, has emerged as a powerful tool. Here, we explore the tunability of phonon polaritons in α-V 2 O 5 via interlayer twisting using scanning nano-infrared (IR) imaging. We show that the polaritonic response can be finely adjusted by varying their interlayer electromagnetic coupling, allowing for precise control over the propagation direction and phase transition from open unidirectional iso-frequency contours to closed elliptic geometries. Furthermore, our experimental results, in conjugate with theoretical modeling, reveal the mechanisms underpinning this tunability, highlighting the role of twist-induced nano-light modifications for advanced nanophotonic control at the nanoscale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Chemo-Mechanics of α-V 2 O 5 During Lithiation and Implications for Rechargeable Battery Cathodes

Chemo-mechanical degradation of layered oxide electrodes is strongly influenced by crystallographic anisotropy, local stress evolution, and ion insertion, yet the intrinsic mechanical response of layered materials remains incompletely understood. Indeed, most prior studies have focused on polycrystalline materials but single crystals enable direct observation of coupling between anisotropic ion diffusion and mechanical response. This study aims to determine how crystallographic anisotropy and lithiation affect deformation, fracture, and mechanical properties in single-crystal V 2 O 5 , and compares this behavior with polycrystalline counterparts. Polycrystalline V 2 O 5 thin films and single-crystal α-V 2 O 5 were studied using nanoindentation, scanning electron microscopy, focused ion beam cross-sectioning, and Raman spectroscopy. Single crystals were tested in pristine and chemically lithiated states, including experiments in which crystals were first plastically deformed via nanoindentation and subsequently lithiated. Polycrystalline films exhibited significantly higher hardness and elastic modulus than single crystals. Single crystals indented normal to the exposed (001) basal plane exhibited pronounced anisotropic deformation, including directional slip, crystallographically-guided cracking, anisotropic crack propagation, interlayer separation, and shear localization. Lithiation caused substantial softening, reduced hardness and modulus, and suppressed displacement bursts during nanoindentation, while previously indented regions showed crack formation and growth upon lithiation. Mechanical behavior of α-V 2 O 5 is strongly governed by crystallographic anisotropy and further altered by lithiation, with pre-existing deformation serving as a strong driver of fracture during ion insertion. These findings illuminate the coupling among ion insertion, deformation, and fracture in layered oxides and provide a basis for understanding and mitigating mechanical failure in electrochemical energy-storage materials.

Anisotropy↗

NASA NTRS1985

Preliminary study: Moisture-polymer interaction. Stuby objectives

The problems associated with mathematically modeling water-module interaction phenomena, including sorption and desorption, diffusion, and permeation are discussed. With reliable analytical models, an extensive materials data base, and solar radiation surface meteorological observations (SOLMET) weather data, predicting module lifetimes in realistic environments can become a practical reality. The status of the present techniques of simulating the various transport mechanisms was reported. The Dent model (a modified Brunauer-Emmet-Teller) approach represented polyvinyl butyral (PVB) sorption data. A 100-layer material model and Fick's diffusion model gave diffusivity values exhibiting adequate agreement with those measured for PVB. Diffusivity of PVB is concentration dependent, decreasing as the water content in PVB increases. The temperature dependence of diffusion in PVB is well modeled by the Arrhenius rate equation. Equilibrium conductivity and leakage current data are well represented by Hearle's model for bulk ionic conductivity. A nodal network analysis using the Systems Improved Numerical Differencing Analyzer (SINDA) Thermal Analyzer gave reasonable correlation with measurable data. It is concluded that realistic lifetime predictions seem to be feasible.

Wen, L. C.↗

NASA NTRS1989

A new structure for comparing surface passivation materials of GaAs solar cells

The surface recombination velocity (S sub rec) for bare GaAs is typically as high as 10 to the 6th power to 10 to the 7th power cm/sec, which dramatically lowers the efficiency of GaAs solar cells. Early attempts to circumvent this problem by making an ultra thin junction (xj less than .1 micron) proved unsuccessful when compared to lowering S sub rec by surface passivation. Present day GaAs solar cells use an GaAlAs window layer to passivate the top surface. The advantages of GaAlAs in surface passivation are its high bandgap energy and lattice matching to GaAs. Although GaAlAs is successful in reducing the surface recombination velocity, it has other inherent problems of chemical instability (Al readily oxidizes) and ohmic contact formation. The search for new, more stable window layer materials requires a means to compare their surface passivation ability. Therefore, a device structure is needed to easily test the performance of different passivating candidates. Such a test device is described.

Desalvo, Gregory C.↗

NASA NTRS2017

Strain Monitoring of Flexible Structures

One of the biggest challenges facing NASA's deep space exploration goals is structural mass. A long duration transit vehicle on a journey to Mars, for example, requires a large internal volume for cargo, supplies and crew support. As with all space structures, a large pressure vessel is not enough. The vehicle also requires thermal, micro-meteoroid, and radiation protection, a navigation and control system, a propulsion system, and a power system, etc. As vehicles get larger, their associated systems also get larger and more complex. These vehicles require larger lift capacities and force the mission to become extremely costly. In order to build large volume habitable vehicles, with only minimal increases in launch volume and mass, NASA is developing lightweight structures. Lightweight structures are made from non-metallic materials including graphite composites and high strength fabrics and could provide similar or better structural capability than metals, but with significant launch volume and mass savings. Fabric structures specifically, have been worked by NASA off and on since its inception, but most notably in the 1990's with the TransHAB program. These TransHAB developed structures use a layered material approach to form a pressure vessel with integrated thermal and micro-meteoroid and orbital debris (MMOD) protection. The flexible fabrics allow the vessel to be packed in a small volume during launch and expand into a much larger volume once in orbit. NASA and Bigelow Aerospace recently installed the first human-rated inflatable module on the International Space Station (ISS), known as the Bigelow Expandable Activity Module (BEAM) in May of 2016. The module provides a similar internal volume to that of an Orbital ATK Cygnus cargo vehicle, but with a 77% launch volume savings. As lightweight structures are developed, testing methods are vital to understanding their behavior and validating analytical models. Common techniques can be applied to fabric materials, such as tensile testing, fatigue testing, and shear testing, but common measurement techniques cannot be used on fabric. Measuring strain in a material and during a test is a critical parameter for an engineer to monitor the structure during the test and correlate to an analytical model. The ability to measure strain in fabric structures is a challenge for NASA. Foil strain gauges, for example, are commonplace on metallic structures testing, but are extremely difficult to interface with a fabric substrate. New strain measuring techniques need to be developed for use with fabric structures. This paper investigates options for measuring strain in fabric structures for both ground testing and in-space structural health monitoring. It evaluates current commercially available options and outlines development work underway to build custom measurement solutions for NASA's fabric structures.

Litteken, Douglas A.↗

NASA NTRS2019

Technology Readiness Assessment for HEEET TPS

The HEEET project was conceived to develop a heatshield with a high performance ablative thermal protection material that can withstand the extreme entry environment produced as a result of rapid deceleration during high speed entry into Venus, Saturn, Uranus or higher speed entry into Earth's atmosphere. Successful maturation of HEEET supports future New Frontiers and Discovery AO's, as well as Flagship and directed missions in the longer term. In addition, HEEET has the potential to evolve and to support re-entry to Earth, for missions such as Mars Sample Return.The primary goal of the HEEET Project was to develop an ablative TPS heat-shield based on woven TPS technology to Technology Readiness Level (TRL) 6. Key evidence to support the TRL evaluation includes: Demonstration of reproducible manufacturing of a dual layer material over a range of thicknesses and integrated on to a heatshield engineering test unit at a scale that is applicable to near term Discovery as the highest priority and future NF missions as secondary priority set of missions. Demonstration of predictable and stable performance of the dual layer TPS over a range of entry environments that are applicable to near term Discovery and NF missions of interest to SMD.Includes completion of coupon arc jet and laser testing and development of a mid-fidelity thermal response model that correlates with test results. Demonstration of flight heatshield system design for a range of sizes and loads that are relevant to near term Discovery and NF missions of interest to SMD. Includes completion of structural testing to validate analytic thermal/structural models and development of a material property database. Includes structural testing of a ~1m Engineering Test Unit under relevant entry loads.

Gage, Peter↗

DOE OSTI2026

Thermokinetic mixing compounding for polymer composites – a comprehensive review

High-speed thermokinetic mixers (K-mixers) represent an advanced compounding technology that employs intense shear and friction to convert kinetic energy directly into thermal energy. This mechanism enables rapid mixing cycles, often under one minute, facilitating exceptional filler dispersion while minimizing the material’s thermal history. This is particularly effective for compounding challenging materials, including heat-sensitive biopolymers, wet filler feedstocks, and nanofillers prone to agglomeration. As the first comprehensive review of this technology, this article synthesizes the fundamental principles of thermokinetic mixing (K-mixing) and surveys recent advances in polymer composite fabrication. We contrast the working principles of K-mixers with conventional twin-screw extrusion, highlighting distinct advantages in dispersing nanoscale fillers, exfoliating layered materials, and processing wet cellulosic feedstocks and ultra-high filler loadings (e.g., 85 wt%). Furthermore, strategies to optimize filler–matrix interfacial bonding under rapid-processing constraints, such as the kinetic selection of compatibilizers and fiber surface treatments, are evaluated. Finally, we analyze key structure-processing-property relationships and outline future directions in scaling up, reactive processing, and hybrid material development.

Zhang, Xuefeng [University of Maine]↗

NASA NTRSDate not supplied

Development of Luminescence Lifetime-Based Surface Temperature Mapping for Environmental Barrier Coatings

Luminescence lifetime-based temperature mapping for thermal barrier coatings (TBCs) has been previously demonstrated up to temperatures approaching 1200 °C. Advantages of this method include insensitivities to reflected radiation and emissivity uncertainties. Because of a push towards greater efficiency turbine engine operation using higher turbine inlet temperatures, there is an ongoing movement from TBC-coated superalloy turbine engine components to SiC/SiC ceramic matrix composite components protected by environmental barrier coatings (EBCs). The useful application of luminescence lifetime-based temperature mapping to EBCs requires a significant increase in high temperature capability from below 1200 °C up into the 1300 to 1500 °C temperature range where the much higher background thermal radiation is a challenging issue. In addition, the luminescing sensing layer must exhibit thermochemical compatibility with the EBC. To meet these requirements, Er-doped Y 2 SiO 5 was selected as the luminescing sensor layer material both for its enhanced temperature sensitivity above 1300 °C and its compatibility with rare-earth disilicate EBC topcoats. Both localized spot temperature measurements as well as luminescence lifetime imaging-based temperature mapping were demonstrated up to 1560 °C for Er-doped Y 2 SiO 5 disks. In addition, temperature mapping capability was demonstrated from a 15 µm thick Er-doped Y 2 SiO 5 layer at the surface of a Sc 2 Si 2 O 7 based EBC topcoat. Both localized spot and temperature mapping by luminescence lifetime imaging were demonstrated up to 1380 °C (upper temperature limit of this slurry-based layered EBC) with excellent suppression of background thermal radiation and no degradation of the Er-doped Y 2 SiO 5 temperature sensing surface layer. The source of the novel enhanced temperature sensitivity above 1300 °C will be discussed as well as a path towards compatibility between sensing layer and EBC topcoat to higher temperatures.

temperature measurement↗

DOE OSTI2024

Tunable Phonon Polariton Hybridization in a Van der Waals Hetero‐Bicrystal

Abstract Phonon polaritons, the hybrid quasiparticles resulting from the coupling of photons and lattice vibrations, have gained significant attention in the field of layered van der Waals heterostructures. Particular interest has been paid to hetero‐bicrystals composed of molybdenum oxide (MoO 3 ) and hexagonal boron nitride (hBN), which feature polariton dispersion tailorable via avoided polariton mode crossings. In this work, the polariton eigenmodes in MoO 3 ‐hBN hetero‐bicrystals self‐assembled on ultrasmooth gold are systematically studied using synchrotron infrared nanospectroscopy. It is experimentally demonstrated that the spectral gap in bicrystal dispersion and corresponding regimes of negative refraction can be tuned by material layer thickness, and these results are quantitatively matched with a simple analytic model. Polaritonic cavity modes and polariton propagation along “forbidden” directions are also investigated in microscale bicrystals, which arise from the finite in‐plane dimension of the synthesized MoO 3 micro‐ribbons. The findings shed light on the unique dispersion properties of polaritons in van der Waals heterostructures and pave the way for applications leveraging deeply sub‐wavelength mid‐infrared light‐matter interactions.

36 MATERIALS SCIENCE↗

NASA NTRS2018

Hybrid Additive Manufacturing Deposition and Selective Laser Melting Techniques Applied to Copper-Alloy Liquid Rocket Engine Combustion Chambers

Virgin Orbit and the NASA Marshall Space Flight Center have partnered to fabricate a small, multi-metallic, regeneratively cooled thrust chamber by leveraging the strengths of two different types of additive manufacturing: Direct Metal Laser Sintering (DMLS) for the copper alloy liner and blown powder Directed Energy Deposition (DED) for the Inconel structural jacket. The DED is being developed using Virgin Orbit's DMG Mori Seiki hybrid additive/subtractive machining center to further enable unique processing and further cost savings. The materials chosen are preferred for high performance thrust chamber applications, representing a significant advancement from the compromises typically made in the production of metal 3D printed thrust chambers for rocket engines. The 1.2K-lbf thrust article is a 16" tall, 3" diameter design modified for this effort to be regeneratively cooled with water and hot fired using a RP-1/LOX pintle-style development injector from Virgin Orbit's NewtonFour upper stage engine. The thrust chamber was tested at Virgin Orbit's Necker test site in Mojave, California. Results from this test campaign are reported in addition to information characterizing the liner, jacket, and bimetallic diffusion layer materials. This paper will also highlight some of the future bimetallic thrust chamber developments that MSFC and Virgin Orbit will complete under a recently awarded NASA contract.

Zagorski, Kevin↗

NASA NTRS2009

Micro-Horn Arrays for Ultrasonic Impedance Matching

Thin-layered structures containing arrays of micromachined horns, denoted solid micro-horn arrays (SMIHAs), have been conceived as improved means of matching acoustic impedances between ultrasonic transducers and the media with which the transducers are required to exchange acoustic energy. Typically, ultrasonic transducers (e.g., those used in medical imaging) are piezoelectric or similar devices, which produce small displacements at large stresses. However, larger displacements at smaller stresses are required in the target media (e.g., human tissues) with which acoustic energy is to be exchanged. Heretofore, efficiencies in transmission of acoustic energy between ultrasonic transducers and target media have been severely limited because substantial mismatches of acoustic impedances have remained, even when coupling material layers have been interposed between the transducers and the target media. In contrast, SMIHAs can, in principle, be designed to effect more nearly complete acoustic impedance matching, leading to power transmission efficiencies of 90 percent or even greater. The SMIHA concept is based on extension, into the higher-frequency/ lower-wavelength ultrasonic range, of the use of horns to match acoustic impedances in the audible and lower-frequency ultrasonic ranges. In matching acoustic impedance in transmission from a higher-impedance acoustic source (e.g., a piezoelectric transducer) and a lowerimpedance target medium (e.g., air or human tissue), a horn acts as a mechanical amplifier. The shape and size of the horn can be optimized for matching acoustic impedance in a specified frequency range. A typical SMIHA would consist of a base plate, a face plate, and an array of horns that would constitute pillars that connect the two plates (see figure). In use, the base plate would be connected to an ultrasonic transducer and the face plate would be placed in contact with the target medium. As at lower frequencies, the sizes and shapes of the pillars could be tailored for impedance matching in a specified ultrasonic frequency range. In a design that would be simplest to implement by micromachining, the horns would have constant cross-sectional areas as shown in the upper part of the figure. In this case, the dimensions of the horns could be chosen on the basis of a Mason equivalent-circuit model (a simplified model, well-known in the piezoelectric-transducer art, in which the electrical and mechanical dynamics, including electromechanical couplings, are expressed as electrical circuit elements that can include inductors, capacitors, and lumped-parameter complex impedances.) In a more complex, more nearly optimum design, the cross-sectional area of each horn would be either stepped or made to vary as a continuous function of through-the thickness position, as shown in the lower part of the figure.

Rao, Shanti↗

DOE OSTI2026

Super-moiré spin textures in twisted two-dimensional antiferromagnets

Stacking two-dimensional layered materials offers a platform to engineer electronic and magnetic states. In general, the resulting states—such as moiré magnetism—have a periodicity at the length scale of the moiré unit cell. Here we study magnetic order in twisted double-bilayer chromium triiodide by means of scanning nitrogen-vacancy microscopy. We observe long-range magnetic textures extending beyond the single moiré unit cell, which we dub a super-moiré magnetic state. At small twist angles, the size of the spontaneous magnetic texture increases with twist angle, opposite to the underlying moiré wavelength. The spin-texture size reaches a maximum of about 300 nm in 1.1° twisted devices, an order of magnitude larger than the underlying moiré wavelength, and vanishes at twist angles above 2°. The obtained magnetic field maps suggest the formation of antiferromagnetic Néel-type skyrmions spanning multiple moiré cells. The twist-angle-dependent study, combined with large-scale atomistic Monte Carlo simulations, suggests that the magnetic competition between the Dzyaloshinskii–Moriya interaction, magnetic anisotropy and exchange interactions—which all depend on the relative rotation of the layers—produces the topological textures that emerge in the super-moiré spin order.

Wong, King Cho [Univ. of Stuttgart (Germany)] (ORC↗

DOE OSTI2025

High-pressure structural behavior of silicon telluride Si2Te3 nanoplates

The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron x-ray powder diffraction in a diamond anvil cell to 11.5GPa coupled with first-principles theory. Si2Te3 undergoes a phase transition at <1GPa from a trigonal to a hexagonal crystal structure. At higher pressures (>8.5GPa), x-ray diffraction showed the appearance of new peaks possibly coincident with a new phase transition, though we suspect Si2Te3 retains a hexagonal structure. Density functional theory calculations of the band structure reveal metallization above 9.1GPa consistent with previous measurements of the Raman spectra and disappearance of color and transparency at pressure. The theoretical Raman spectra reproduce the prominent features of the experiment, though a deeper analysis suggests that the orientation of Si dimers dramatically influences the vibrational response. Given the complex structure of Si2Te3, simulation of the resulting high-pressure phase is complicated by disordered vacancies and the initial orientations of Si–Si dimers in the crushed layered phase.

Li, Bohan↗