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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.

Crystals↗
DOE OSTI2024

Defect Properties, Anion Ordering, and Photochromic Mechanism in Yttrium Oxyhydride

Yttrium oxyhydride (YHO) undergoes a reversible photochromic transition when exposed to ultraviolet light. However, the mechanism for this transformation is not fully understood, and the structure and precise chemical composition of YHO remain under debate. Here, we use first-principles density functional theory calculations with a hybrid functional to study the structure, chemical stability, and point defect properties of YHO. As experiments have shown, we find that YHO prefers a cubic structure, with H and O anions present in equal concentrations and located on tetrahedral sites. Stoichiometric and ordered YHO is chemically stable, but it has a wide band gap of 5.01 eV, considerably larger than that measured in experiments (2.4–3.8 eV). On the other hand, Y4H10O has a smaller band gap of 2.97 eV and also has a region of chemical stability; thus, the actual material may include some fraction of this H-rich structure. The defect chemistry of YHO is dominated by anionic antisite species (H O and O H ), with hydrogen interstitials (H i ) and vacancies (V H ) also present in reasonably high concentrations. We show that antisite disorder lowers the band gap relative to the perfectly ordered structure, bringing the magnitude of the gap into closer agreement with experiment. Based on our calculations of defect migration and the positions of defect states relative to the band edges, we link the onset of photochromic behavior to the reaction H O – → V O 0 + H i – , which follows photoexcitation of a H O + defect. H i – can subsequently migrate away and be trapped by additional H O + defects, contributing to the persistence of the reaction, while the resultant oxygen vacancy, V O 0 , introduces an occupied defect state that leads to optical absorption at visible wavelengths. Our results can explain reported discrepancies between experimental and computational results for YHO, and they allow us to propose specific atomic-scale processes that can lead to photochromism. In conclusion, understanding these mechanisms is key for unlocking YHO’s application in devices ranging from smart windows and optoelectronics to electrochemical synapses for neural networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Entropy-Driven Structural Evolution in Ceramic Oxides

High-entropy ceramics, with five or more elements randomly occupying the same cation crystallographic sites, offer vast compositional diversity and unique properties for material design and applications. However, for many dissimilar elements, entropic stabilization cannot overcome the enthalpic barrier to cation substitution. As a result, most high-entropy ceramics incorporate only a few similar elements, limiting the in-depth exploration of the effect of entropy on ceramic properties. Here, we first use density functional theory to model fluorite crystal structures composed of 1-10 elements and then experimentally present practical fluorite oxide nanostructures containing 1, 3, 8, and 15 metals, as well as a record-breaking 25-element high-entropy ceramic incorporating a diverse palette of rare-earth, transition, alkaline, p-block, and noble metals. As entropy increases, structural and configurational disorder in the solid solution rises, altering structural features such as lattice distortion, crystallinity, homogeneity, defect density, and thermal stability. This research provides new insights and understanding of the role of entropy in stabilizing compositionally complex ceramics.

Liu, Shuo↗
NASA NTRS1971

Study program of NASA/GSFC weld quality monitor system

The Weld Quality Monitor has provided online control through the application of linear transducers. The electronic systems must be upgraded to increase confidence level required in production. The Weld Quality Monitor has been used with a recent model solid state power supply to evaluate ability to differentiate between sound and defective weld joints. The Weld Quality Monitor has been evaluated on Dumet and Kovar to interconnect materials Nickel and Alloy 180 in weld joints used on microelectronic module fabrication. Distinct separation was achieved between low strength welds and sound welds by the Quality Monitor. Evaluation performed indicates a drift level at less than 2 percent on a series of 50 consecutive welds. Operation under shop conditions identified need for controlled electrode impact. This was achieved with pneumatic actuation.

Hutchinson, W. R.↗
NASA NTRS1998

Heat Conduction in Ceramic Coatings: Relationship Between Microstructure and Effective Thermal Conductivity

Analysis of the effective thermal conductivity of ceramic coatings and its relation to the microstructure continued. Results (obtained in Task 1) for the three-dimensional problem of heat conduction in a solid containing an inclusion (or, in particular, cavity - thermal insulator) of the ellipsoidal shape, were further advanced in the following two directions: (1) closed form expressions of H tensor have been derived for special cases of ellipsoidal cavity geometry: spheroid, crack-like spheroidal cavity and needle shaped spheroidal cavity; (2) these results for one cavity have been incorporated to construct heat energy potential for a solid with many spheroidal cavities (in the approximation of non-interacting defects). This problem constitutes a basic building block for further analyses.

Kachanov, Mark↗
NASA NTRS1999

Charge Transfer Process During Collision of Riming Graupel Pellet with Small Ice Crystals within a Thundercloud

A charge transfer process during the collision of a riming graupel pellet and an ice-crystal at low temperature is proposed. During riming, the surface structure of graupel deviates from perfect crystalline structure. A concept of quasi-solid layer (QSL) formation on the surface is introduced. This QSL contains defects formed during riming. In absence of impurities, positively charged X-defect abundance is considered in the outer layer. These defects are assumed to be the charge carriers during the charge transfer process. Some part of the QSL is stripped off by the colliding ice crystals, which thereby gain some positive charge, leaving the graupel pellet negatively charged. With the proposed model, fC to pC of charge transfer is observed per collision. A transition temperature between -10 C to -15 C is also noted beyond which the QSL concept does not hold. This transition temperature is dependent on the bulk liquid water content of the cloud.

Datta, Saswati↗
NASA NTRS2010

Development and Implementation of Nationally Recognized Laboratory for Material Characterization in the Microwave and Millimeter Wave Bands

This report provides a progress update for establishing a laboratory for material characterization in the microwave and millimeter wave bands. During the launch of STS-124 a large area of refractory bricks was liberated from the flame trench built for the exhaust of the solid rocket motors (SRM). The inspection of the liberated area revealed many defects, debonds, corrosion and voids that are a cause for concern relating to the health of the entire flame trench wall. A request for assistance was received for the nondestructive evaluation (NDE) of these anomalies behind the refractory bricks, with the primary interest being a health assessment based on the quality of the brick, epoxy and concrete bond.

Hepburn, Frank L.↗
DOE OSTI2026

First-principles thermodynamic assessment of Sr-containing secondary phase formation in strontium-substituted lanthanum manganites for solid oxide cell applications

Sr-secondary phase formation is a potentially significant degradation mode with direct impact upon solid-oxide cell (SOC) commercial viability. A first-principles based thermodynamic study was performed for La 1−x Sr x MnO 3±δ (LSM) perovskites to assess their stability against formation of different Sr-secondary phases, including SrO, SrCrO 4 , SrSO 4 , SrCO 3 , and Sr(OH) 2 , for SOC applications. The Sr-secondary phase formation reaction free energies were determined via a thermodynamic model by combining ab initio lattice dynamics calculations for the solid phases and ab initio thermodynamic data for the gas phases. The current approach expands the previously reported thermodynamic modeling studies by integrating first-principles based point defect equilibria into the thermodynamic analysis. The modeling results obtained using this new approach indicate an increased tendency to form the SrO oxide upon decreasing the oxygen partial pressure. Additionally, the enhancing factors to form the Sr-related secondary phase from the associated SrO activity in LSM are further quantified by considering the equilibrium of SrO reacting with the contaminant gas species as a function of temperature and pressure.

defect thermodynamics modeling↗
DOE OSTI2025

Assessment of critical flaw sizes and crack driving forces during additive manufacturing of metallic materials

Additive manufacturing (AM) of complex engineering components is often plagued by a high susceptibility to cracking, particularly in high-strength metallic materials. While alloy design efforts have made progress in mitigating solidification defects, there remains a need for mechanistic guidelines to predict susceptibility to solid-state cracking. To address this gap, driving forces for the growth of melt pool cracks are calculated across a wide range of alloys using an efficient computational framework. Calculations are coupled with rapid single track laser experiments to elucidate trends in cracking from laser melting. The analyses conducted here highlight the important role of material properties in susceptibility to cracking, notably fracture toughness and elastic modulus. An important finding is that residual stresses that are limited in magnitude to the yield stress of the material are likely insufficient to drive cracking during cooling. Furthermore, the implications of these results are discussed in the context of alloy design for AM and residual stress accumulation during AM.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Precipitation of silicon from splat-cooled Al-Si alloys

Splat cooled Al-Si solid solutions with 1 to 11 at.% Si were prepared and their precipitation kinetics were studied by transmission electron microscopy. The time required for appearance of particles visible at a magnification of 35,000 times was determined at temperatures between 248 K and 573 K. The resulting Arrhenius plots yielded activation energies ranging from 55 to 40 plus or minus 2kJ/mol over the composition range. Precipitate densities were higher and denuded zones of 100 to 150 nm were narrower than in comparable solid quenched samples. The activation energies are explained in terms of excess point defect concentrations.

Matyja, H.↗
NASA NTRS1999

Gravitational Effects on the Morphology and Kinetics of Photodeposition of Polydiacetylene Thin Films From Monomer Solutions

The goal of this proposed work is to study gravitational effects on the photodeposition of polydiacetylene thin films from monomer solutions onto transparent substrates. Polydiacetylenes have been an extensively studied class of organic polymers because they exhibit many unusual and interesting properties, including electrical conductivity and optical nonlinearity. Their long polymeric chains render polydiacetylenes readily conducive to thin film formation, which is necessary for many applications. These applications require thin polydiacetylene films possessing uniform thicknesses, high purity, minimal inhomogeneities and defects (such as scattering centers), etc. Also, understanding and controlling the microstructure and morphology of the films is important for optimizing their electronic and optical properties. The lack of techniques for processing polydiacetylenes into such films has been the primary limitation to their commercial use. We have recently discovered a novel method for the formation of polydiacetylene thin films using photo-deposition from monomer solutions onto transparent substrates with UV light. This technique is very simple to carry out, and can yield films with superior quality to those produced by conventional methods. Furthermore, these films exhibit good third-order properties and are capable of waveguiding. We have been actively studying the chemistry of diacetylene polymerization in solution and the photo-deposition of polydiacetylene thin films from solution. It is well-known that gravitational factors such as buoyancy-driven convection and sedimentation can affect chemical and mass transport processes in solution. One important aspect of polydiacetylene thin film photodeposition in solution, relevant to microgravity science, is that heat generated by absorption of UV radiation induces thermal density gradients that under the influence of gravity, can cause fluid flows (buoyancy-driven convection). Additionally, changes in the chemical composition of the solution during polymerization may cause solutal convection. These fluid flows affect transport of material to and from the film surface and thereby affect the kinetics of the growth process. This manifests itself in the morphology of the resulting films; films grown under the influence of convection tend to have less uniform thicknesses, and can possess greater inhomogeneities and defects. Specifically, polydiacetylene films photodeposited from solution, when viewed under a microscope, exhibit very small particles of solid polymer which get transported by convection from the bulk solution to the surface of the growing film and become embedded. Even when carried out under conditions designed to minimize unstable density gradients (i.e., irradiating the solution from the top), some fluid flow still takes place (particles remain present in the films). It is also possible that defect nucleation may be occurring within the films or on the surface of the substrate; this, too, can be affected by convection (as is the case with crystal growth). Hence films grown in 1-g will, at best, still possess some defects. The objective of this proposal is to investigate, both in 1-g and in low-g, the effects of gravitational factors (primarily convection) on the dynamics of these processes, and on the quality, morphology, and properties of the films obtained.

Paley, Mark S.↗
DOE OSTI2024

The Radical Atom: Mechanosynthetic 3D Printing of an Atomically Precise SPM Tip

This research effort sought to overcome current limitations in scanning probe-based atomic manipulation to enable atomically precise manufacturing (APM). Previous theoretical and experimental works on atom by atom and molecule by molecule fabrication of precise structures are limited to essentially to two-dimensions. APM will enable a paradigm shift in 21st century manufacturing practices in which every single atom in a electronic chip, device or machine can be placed in an exact and predefined position in three-dimensions. By providing a general method for generating reproducible SPM tip structure, this project will drive forward the entire field of atomically precise scanning probe microscopy, opening the door to positional control of nearly arbitrary covalent chemistry. Such control could, for example, be used in applications such as novel 2.5 or 3D microchip fabrication. The creation of a unique manufacturing method through APM has the potential to impact technologies at the theoretical limits of performance, weight, and utility including: solid-state quantum and spintronic computing systems, high efficiency optical antenna, solar power systems, defect engineered materials and extremely efficient catalysts. Although this experiment focused on pick-and-place non-scalable APM, the better understanding of the chemistry is crucial to the eventual goal of scalable APM. To place individual atoms into a specified location is a seminal aspiration of researchers and engineers in the many fields and may have early premium applications in medical devices and microelectronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2002

Method of producing superplastic alloys and superplastic alloys produced by the method

A method for producing new superplastic alloys by inducing in an alloy the formation of precipitates having a sufficient size and homogeneous distribution that a sufficiently refined grain structure to produce superplasticity is obtained after subsequent PSN processing. An age-hardenable alloy having at least one dispersoid phase is selected for processing. The alloy is solution heat-treated and cooled to form a supersaturated solid solution. The alloy is plastically deformed sufficiently to form a high-energy defect structure useful for the subsequent heterogeneous nucleation of precipitates. The alloy is then aged, preferably by a multi-stage low and high temperature process, and precipitates are formed at the defect sites. The alloy then is subjected to a PSN process comprising plastically deforming the alloy to provide sufficient strain energy in the alloy to ensure recrystallization, and statically recrystallizing the alloy. A grain structure exhibiting new, fine, equiaxed and uniform grains is produced in the alloy. An exemplary 6xxx alloy of the type capable of being produced by the present invention, and which is useful for aerospace, automotive and other applications, is disclosed and claimed. The process is also suitable for processing any age-hardenable aluminum or other alloy.

Troeger, Lillianne P.↗
NASA NTRS2012

Influence of Containment on the Growth of Silicon-Germanium: A Materials Science Flight Project

This investigation involves the comparison of results achieved from three types of crystal growth of germanium and germanium-silicon alloys: (1) Float zone growth (2) Bridgman growth (3) Detached Bridgman growth crystal The fundamental goal of the proposed research is to determine the influence of containment on the processing-induced defects and impurity incorporation in germanium-silicon (GeSi) crystals (silicon concentration in the solid up to 5 at%) for three different growth configurations in order to quantitatively assess the improvements of crystal quality possible by detached growth.

Volz, M. P.↗
NASA NTRS2017

Influence of Containment on the Growth of Germanium-Silicon in Microgravity

This investigation involves the comparison of results achieved from three types of crystal growth of germanium and germanium-silicon alloys: Float zone growth, Bridgman growth, and Detached Bridgman growth. The fundamental goal of the proposed research is to determine the influence of containment on the processing-induced defects and impurity incorporation in germanium-silicon (GeSi) crystals (silicon concentration in the solid up to 5%) for three different growth configurations in order to quantitatively assess the improvements of crystal quality possible by detached growth.

Volz, M. P.↗
DOE OSTI2026

Localizing tetrahedral aluminum in nitrate-bearing gibbsite to constrain defect-impurity coupling

The enhanced radiolytic stability of gibbsite (α-Al(OH) 3 ) containing trace nitrate (NO 3 − ) is a phenomenon in nuclear waste management, but its structural origins remain unresolved. Motivated by the detection of minority tetrahedral aluminum (T d ) defects in synthetic gibbsite, we hypothesized that these sites may participate in NO 3 − retention or mediate H 2 suppression. To evaluate this, we combined orthogonal techniques comprised of spatially selective solid-state 27 Al MAS NMR, comparative spectroscopy, and density functional theory (DFT) modeling. Paramagnetic editing and dynamic nuclear polarization (DNP) MAS NMR confirm that T d defects are confined to the particle interior. DFT calculations reveal no energetic stabilization of NO 3 − near T d sites. Comparative NMR analysis shows that T d is also present in chloride-bearing gibbsite, which exhibits high radiolytic hydrogen yields. These three independent disqualifications rule out T d as a structural contributor to nitrate-mediated suppression and narrow the scope of defect-driven explanations. The findings redirect mechanistic attention away from coordination defects and toward redox-active impurity pathways, providing a refined foundation for understanding radiation tolerance in Al(OH) 3 .

Graham, Trent R. [Pacific Northwest National Labor↗
NASA NTRS1994

Robotic NDE inspection of advanced solid rocket motor casings

The Advanced Solid Rocket Motor program determined the need to inspect ASRM forgings and segments for potentially catastrophic defects. To minimize costs, an automated eddy current inspection system was designed and manufactured for inspection of ASRM forgings in the initial phases of production. This system utilizes custom manipulators and motion control algorithms and integrated six channel eddy current data acquisition and analysis hardware and software. Total system integration is through a personal computer based workcell controller. Segment inspection demands the use of a gantry robot for the EMAT/ET inspection system. The EMAT/ET system utilized similar mechanical compliancy and software logic to accommodate complex part geometries. EMAT provides volumetric inspection capability while eddy current is limited to surface and near surface inspection. Each aspect of the systems are applicable to other industries, such as, inspection of pressure vessels, weld inspection, and traditional ultrasonic inspection applications.

Mcneelege, Glenn E.↗
NASA NTRS1959

Investigation on the use of a Freely Rotating Rotor at the Cowl Face of a Supersonic Conical Inlet to Reduce Inlet Flow Distortion

An investigation has been made on the use of a freely rotating rotor at the cowl face of a supersonic conical diffuser to determine its effectiveness in reducing inlet flow distortion and the penalty in terms of total-pressure loss imposed by such a device when distortions are negligible. Tests were made with a rotor having an inlet tip diameter of 2.18 inches and a ratio of hub radius to tip radius of 0.52, in conjunction with a conical inlet having a 25 deg semi-vertex cone angle, at a Mach number of 2.1 over an angle-of-attack range of 0 deg to 8 deg. A simplified analysis showing that a supersonic, freely rotating rotor with maximum solidity for noninterference between blades will operate in an undistorted flow with a total-pressure defect of 1 percent or less was experimentally verified. Overall total-pressure distortions of 0.1 to 0.4 and Mach number distortions of 0.4 to 1.4, obtained at 4 deg to 8 deg angle of attack, were reduced about 30 percent and 23 percent, respectively, because of the presence of the rotor, with no measurable total-pressure loss. The rotor increased the peak total-pressure recovery at the simulated combustion chamber 1 1/2 and 3 1/2 percent at 6 deg and 8 deg angles of attack, respectively. This increase is attributed to lower diffusion duct losses as a consequence of a more uniform flow created by the rotor.

Goldberg, Theodore J.↗