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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

MASTRE trajectory code update to automate flight trajectory design, performance predictions, and vehicle sizing for support of shuttle and shuttle derived vehicles: Programmers manual

The information required by a programmer using the Minimum Hamiltonian AScent Trajectory Evaluation (MASTRE) Program is provided. This document enables the programmer to either modify the program or convert the program to computers other than the VAX computer. Documentation for each subroutine or function based on providing the definitions of the variables and a source listing are included. Questions concerning the equations, techniques, or input requirements should be answered by either the Engineering or User's manuals. Three appendices are also included which provide a listing of the Root-Sum-Square (RSS) program, a listing of subroutine names and definitions used in the MASTRE User Friendly Interface Program, and listing of the subroutine names and definitions used in the Mass Properties Program. The RSS Program is used to aid in the performance of dispersion analyses. The RSS program reads a file generated by the MASTRE Program, calculates dispersion parameters, and generates output tables and output plot files. UFI Program provides a screen user interface to aid the user in providing input to the model. The Mass Properties Program defines the mass properties data for the MASTRE program through the use of user interface software.

Source record↗
DOE OSTI2022

Ab Initio Study of Energetics, Charge Transfer, and Atomic Structures of FCC Fe/NbC Interfaces with and Without N Doping: From Coherent to Semi-coherent Interfaces

Nitrogen is added to stainless steels to improve their toughness and corrosion resistance. However, it is not well understood how nitrogen may impact the precipitate/matrix interfacial properties. In this work, we consider the (FCC) Fe (001)/NbC (001) interface as a model system to study how interfacial structure, energy, and electron charge are affected by nitrogen using DFT calculations. We compare the structures and energetics of coherent and semi-coherent interfaces by including the elastic contribution component. It is found that nitrogen does not have a significant effect on either the interfacial energy or the atomic arrangement near the interface region. A highly intricate bonding feature is revealed near heterophase interfaces between alloy elements, in which metallic and covalent features are present together with charge transfer. Additionally, the work on determining accurate interfacial energies is at the core of all quantitative precipitation modeling efforts (in particular, in the XMAT Program). In turn, nucleation, growth/dissolution, and coarsening of precipitates contribute critically to the material’s ability to withstand creep, creep fatigue, and other detrimental processes reducing its service life. It is for this reason that developing quantitative understanding of interfaces and their energetics in materials is so important for their development and further improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Inkjet-printed SnO x as an effective electron transport layer for planar perovskite solar cells and the effect of Cu doping

Inkjet printing is a more sustainable and scalable fabrication method than spin coating for producing perovskite solar cells (PSCs). Although spin-coated SnO 2 has been intensively studied as an effective electron transport layer (ETL) for PSCs, inkjet-printed SnO 2 ETLs have not been widely reported. Here, we fabricated inkjet-printed, solution-processed SnO x ETLs for planar PSCs. A champion efficiency of 17.55% was achieved for the cell using a low-temperature processed SnO x ETL. The low-temperature SnO x exhibited an amorphous structure and outperformed high-temperature crystalline SnO 2 . The improved performance was attributed to enhanced charge extraction and transport and suppressed charge recombination at ETL/perovskite interfaces, which originated from enhanced electrical and optical properties of SnO x , improved perovskite film quality, and well-matched energy level alignment between the SnO x ETL and the perovskite layer. Furthermore, SnO x was doped with Cu. Cu doping increased surface oxygen defects and upshifted energy levels of SnO x , leading to reduced device performance. A tunable hysteresis was observed for PSCs with Cu-doped SnO x ETLs, decreasing at first and turning into inverted hysteresis afterwards with increasing Cu doping level. This tunable hysteresis was related to the interplay between charge/ion accumulation and recombination at ETL/perovskite interfaces in the case of electron extraction barriers.

14 SOLAR ENERGY↗
DOE OSTI2022

Volumetric energy density impact on mechanical properties of additively manufactured 718 Ni alloy

The 718 Ni-based superalloy has gained enormous attention in the additive manufacturing community for its great weldability, allowing for complex geometries to be formed, and its superb mechanical strength. Here we explore the influence of a wide range of major build parameters on microstructures and mechanical properties of 718 Ni alloys. Volumetric energy density appears to be one of the major parameters that captures the relationship between energy input and measured mechanical properties and microstructures of the alloys. A threshold energy density was identified below which the properties of the additively manufactured specimen degrade substantially. Finally, the influence of energy density on the quality of the built specimen simulated using Flow3D AM correlates well with the experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2024

π-Extended Porphyrin–Phthalocyanine Heterojunction Devices Exhibiting High Ammonia Sensitivity with a Remarkable Light Effect

π-Extended porphyrins represent an attractive class of organic compounds because of their unique photophysical, optoelectronic, and physicochemical properties. Herein, cross-conjugated (Ace-PQ-Ni) and linear-conjugated (AM6) porphyrins are used to build double-layer heterojunction devices by combining them with a lutetium bisphthalocyanine complex (LuPc 2 ). The heterojunction effect at the porphyrin–phthalocyanine interface plays a key role in the charge transport properties. Both devices exhibit exceptionally high ammonia sensitivity at room temperature and under ambient relative humidity, with limit of detection values of 156 and 115 ppb for Ace-PQ-Ni/LuPc 2 and AM6/LuPc 2 sensors, respectively. Interestingly, the Ace-PQ-Ni/LuPc 2 and AM6/LuPc 2 sensors display opposite effects upon light illumination. While the former sensors show largely decreased ammonia sensitivity under light illumination, the current variation of the latter under ammonia is remarkably enhanced with a multiplication factor of 13 and a limit of detection (LOD) of 83 ppb. Here, the striking difference in their sensing properties upon light illumination is attributed to their different π-conjugation pathways (cross-conjugation versus linear conjugation).

conductometric transducer↗
NASA NTRS1976

The effect of thermal exposure on the mechanical properties of aluminum-graphite composites

To promote the development of aluminum-graphite composites with improved properties for aerospace applications, composite samples were fabricated by solid-state diffusion bonding of liquid-phase Al-infiltrated Thornel 50 fibers, and their mechanical properties were measured at room temperature in the as-received condition, after temperature exposure and after thermal cycling. The interface structure in aluminum-graphite composites and its effect on the composite properties, the effect of thermal cycling on the tensile properties of the composites, and the characteristics of failures of the composites in tension is discussed. The studied composites exhibited tensile properties corresponding well with those predicted by the rule of mixtures. Thermal cycling between 20 C and 500 C, as well as the formation of the Al4C3 at the Al-graphite interfaces at temperatures above 500 C resulted in degradation of the composite strength. Scanning electron microscopy of fractured surfaces indicated that the relatively weak interface governs the mode of failure in tension.

Khan, I. H.↗
DOE OSTI2021

The Role of Interface in Additively Manufactured Interpenetrating Composites

Additively Manufactured Interpenetrating Composites (AMIPCs) are a relatively new metal-metal chain composite in development for use in high energy absorption systems. In this system, reinforcing phase of additively manufactured continuous lattice configurations 316L austenitic stainless-steel is in melt infiltrated with a matrix phase of A356 aluminum-silicon casting alloy. Measurements and observations of this material system have shown that weakly bonded or open/porous interface between the reinforcement and matrix phases exhibits dramatically different mechanical properties of AMIPCs, which is not currently well understood. In this work, Finite Element Models (FEM) are used to model the effects of interfaces between the composite phases. Mechanical tensile tests measurements of various composite volume fractions and varying degrees of casting infiltration are also examined and used to show consistency with the FEM results. The outcome provides insight into material design criteria and performance predictions for new hybrid material systems with exceptional damage tolerance.

Allen, Jason↗
DOE OSTI2021

Surface Zeta Potential of ALD-Grown Metal-Oxide Films

Membranes are among the most promising technologies for energy-efficient and highly selective separations, and the surface-charge property of membranes plays a critical role in their broad applications. Atomic layer deposition (ALD) can deposit materials uniformly and with high precision and controllability on arbitrarily complex and large substrates, which renders it a promising method to tune the electrostatics of water/solid interfaces. However, a systematic study of surface-charge properties of ALD-grown films in aqueous environments is still lacking. In this work, 17 ALD-grown metal-oxide films are synthesized, and a comprehensive study of their water stability, wetting properties, and surface-charge properties is provided. Furthermore, this work represents a resource guide for researchers and ultimately for materials and process engineers, seeking to tailor interfacial charge properties of membranes and other porous water treatment components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mapping the Interfacial Chemistry and Structure of Partially Fluorinated Bottlebrush Polymers and Their Linear Analogues

Polymer interfaces are key to a range of applications including membranes for chemical separations, hydrophobic coatings, and passivating layers for antifouling. While important, challenges remain in probing the interfacial monolayer where the molecular ordering and orientation can change depending on the chemical makeup or processing conditions. In this work, we leverage surface specific vibrational sum frequency generation (SFG) and the associated dependence on molecular symmetry to elucidate the ordering and orientations of key functional groups for poly(2,2,2-trifluoroethyl methacrylate) bottlebrush polymers and their linear polymer analogues. These measurements were framed by atomistic molecular dynamic simulations to provide a complementary physical picture of the gas–polymer interface. Simulations and SFG measurements show that methacrylate backbones are buried beneath a layer of trifluoroethyl containing side groups that result in structurally similar interfaces regardless of the polymer molecular weight or architecture. The average orientational angles of the trifluoroethyl containing side groups differ depending on polymer linear and bottlebrush architectures, suggesting that the surface groups can reorient via available rotational degrees of freedom. Results show that the surfaces of the bottlebrush and linear polymer samples do not strongly depend on molecular weight or architecture. As such, one cannot rely on increasing the molecular weight or altering the architecture to tune surface properties. This insight into the polymer interfacial structure is expected to advance the design of new material interfaces with tailored chemical/functional properties.

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

Revisiting W–ZrC interfaces: A first principles study

We investigate W–ZrC interfaces using first-principles calculations based on the density functional theory. There have been theoretical and experimental studies exploring W–ZrC interfaces, however, the debate regarding the most stable interface continues to persist. In this study, we systematically simulated various W–ZrC interfaces merging W and ZrC surfaces with different orientations. Subsequently, we evaluated their stabilities and explained the corresponding stabilities in terms of the nature of bonding and charge-transfer processes at the interface. We find ZrC(111)–W(110) is the most stable interface with higher adhesive energy than the other interfaces. The additional stability associated with the ZrC(111)–W(110) results from significant interface reconstruction. Three layers of W and ZrC adjacent to the interface are involved in the charge-transfer process leading to stronger ionic bonds in ZrC(111)–W(110) as compared to the other potential candidate: ZrC(100)–W(100). The C and W atoms are found to be displaced from their symmetric position during the reconstruction process at the interface to facilitate stronger bonds with shorter W–C and W–Zr bonds in ZrC(111)–W(110) as compared to ZrC(100)–W(100). This leads to stronger covalent bonds in ZrC(111)–W(110) than that in ZrC(100)–W(100). Therefore, we conclude that the stronger covalent and ionic forces in ZrC(111)–W(110) than those in ZrC(100)–W(100) are responsible for making ZrC(111)–W(110) to be the most stable interface. In conclusion, this study addresses the long-standing question of the most stable W–ZrC interface and derives a number of implications for other W-transition metal carbide interfaces which are potential candidates for improving the mechanical properties of plasma facing materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Interlayer reinforcement of 3D printed concrete by the in-process deposition of U-nails

Highlights: • An in-process interlayer reinforcement approach for 3D concrete printing was proposed through the concurrent deposition of U-nails. • Significant strength and toughness improvement was achieved for U-nail reinforced 3D-printed concrete. • The bridge linking effect and dowel action of U-nails were analysed. • Response surface method were utilised to quantify the effects of U-nails on the interlayer bonding behaviour. 3D concrete printing has tremendous potential for construction manufacturing; however, weak interface bonding between adjacent layers remains a well-known issue that affects the mechanical properties of printed structures. The layers introduce anisotropy and reduce the capacity to resist tensile and shear loads. Reinforcements, inserted perpendicular to the printed layers to traverse the interfaces, can improve these limitations, but the insertion of reinforcements is difficult to achieve in practice, and there are few published studies exploring appropriate methods. This study presents a promising approach using U-shaped nails inserted into concrete during the printing process. The bridging effect and dowel action of the applied U-nails are visualised and analysed to elucidate the toughness improvement. The ultimate tensile strength and shear strength of 3D printed concrete are significantly increased by 145.0% and 220.0%, respectively. U-nails with a filament thickness of 2–2.5 mm are recommended to yield optimal improvement in the interlayer strength.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride

Magnetic transition metal chalcogenides form an emerging platform for exploring spin-orbit driven Berry phase phenomena owing to the nontrivial interplay between topology and magnetism. Here we show that the anomalous Hall effect in pristine Cr 2 Te 3 thin films manifests a unique temperature-dependent sign reversal at nonzero magnetization, resulting from the momentum-space Berry curvature as established by first-principles simulations. The sign change is strain tunable, enabled by the sharp and well-defined substrate/film interface in the quasi-two-dimensional Cr 2 Te 3 epitaxial films, revealed by scanning transmission electron microscopy and depth-sensitive polarized neutron reflectometry. This Berry phase effect further introduces hump-shaped Hall peaks in pristine Cr 2 Te 3 near the coercive field during the magnetization switching process, owing to the presence of strain-modulated magnetic layers/domains. The versatile interface tunability of Berry curvature in Cr 2 Te 3 thin films offers new opportunities for topological electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of the Interfacial Orientation and Molecular Conformation in a Glass-Forming Organic Semiconductor

The ability to control structure in molecular glasses has enabled them to play a key role in modern technology; in particular, they are ubiquitous in organic light-emitting diodes. While the interplay between bulk structure and optoelectronic properties has been extensively investigated, few studies have examined molecular orientation near buried interfaces despite its critical role in emergent functionality. Direct, quantitative measurements of buried molecular orientation are inherently challenging, and many methods are insensitive to orientation in amorphous soft matter or lack the necessary spatial resolution. To overcome these challenges, we use polarized resonant soft X-ray reflectivity (pRSoXR) to measure nanometer-resolved, molecular orientation depth profiles of vapor-deposited thin films of an organic semiconductor Tris(4-carbazoyl-9-ylphenyl)amine (TCTA). Our depth profiling approach characterizes the vertical distribution of molecular orientation and reveals that molecules near the inorganic substrate and free surface have a different, nearly isotropic orientation compared to those of the anisotropic bulk. Comparison of pRSoXR results with near-edge X-ray absorption fine structure spectroscopy and optical spectroscopies reveals that TCTA molecules away from the interfaces are predominantly planar, which may contribute to their attractive charge transport qualities. Buried interfaces are further investigated in a TCTA bilayer (each layer deposited under separate conditions resulting in different orientations) in which we find a narrow interface between orientationally distinct layers extending across ≈1 nm. Coupling this result with molecular dynamics simulations provides additional insight into the formation of interfacial structure. This study characterizes the local molecular orientation at various types of buried interfaces in vapor-deposited glasses and provides a foundation for future studies to develop critical structure–function relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

The air-water and graphene-water interfaces represent quintessential examples of the liquid-gas and liquid-solid boundaries, respectively. While the sum-frequency generation (SFG) spectra of these interfaces show similarities, a consensus on their signals and interpretations has yet to be reached. Leveraging deep learning, we computed first-principles SFG spectra for both systems, addressing experimental discrepancies. Here, our findings reveal that similarities in SFG signals do not translate into comparable interfacial microscopic properties. Instead, graphene-water and air-water interfaces exhibit fundamental differences in SFG-active thicknesses, hydrogen-bonding networks, and surface dynamics. These distinctions underscore roughness suppression and electronic interactions present at the solid-liquid interface but absent at the gas-liquid interface.

Wang, Yong [Princeton Univ., NJ (United States)] (↗
DOE OSTI2025

Impact of CuInP 2 S 6 –metal interfaces on the stabilization of polar phases and polarization switching

The multifunctionality of two-dimensional ferroelectric CuInP 2 S 6 (CIPS) arises from the existence of multiple polar phases combined with a high ionic conductivity that facilitates polarization switching in unusual ways. The van der Waals (vdW) layered structure provides ultrathin flakes and ideal interfaces to integrate with other materials for microelectronics and neuromorphic elements. However, device integration necessitates metal contacts to read, write, or transmit signals. In this work, we find that different types of metal–CIPS interfaces strongly impact the stabilization of specific polar phases and the field-induced transitions between the polarization states. Cu electrodes initially suppress the piezoresponse, whereas, at CIPS–Ag interfaces, the electromechanical signal is increased. Under electric fields, the Cu electrodes, Ag electrodes and surrounding CIPS surfaces can show distinct switching behavior as different phases and polarization orientations are stabilized. These findings highlight that metal–CIPS interfaces provide the opportunity to optimize functional material properties.

Ferroelectrics and multiferroics↗
NASA NTRS1973

Lidar Measurements of On-Shore Wind Diffusion

The concept to place electric power generating stations on the oceans off the coast of the United States has instilled new efforts in research for improved understanding of the diffusion properties of the atmosphere in the ocean-air interface. The Atomic Energy Commission has instigated a program by the Meteorology Group at Brookhaven National Laboratory to investigate the low level, on-shore wind systems that dominate many of the coastal regions. Analytical techniques and specialized instrumentation from previous studies at Brookhaven are being used in this new program. The Brookhaven Lidar system is used to measure some of the physical properties of the oil-fog plume originating from a portable smoke generator on a boat off the coast. The oil-fog plume is used as a tracer which can be observed, photographed and measured to determine the diffusive power of the atmosphere associated with the ocean-air interface and the discontinuities found in the ocean-land boundary. This paper will describe the program rather briefly and the oil-fog scattering measurements that have been made with the Lidar system.

Brown, R. M.↗
DOE OSTI2023

Emergent superconductivity in topological-kagome-magnet/metal heterostructures

Itinerant kagome lattice magnets exhibit many novel correlated and topological quantum electronic states with broken time-reversal symmetry. Superconductivity, however, has not been observed in this class of materials, presenting a roadblock in a promising path toward topological superconductivity. Here, we report that novel superconductivity can emerge at the interface of kagome Chern magnet TbMn 6 Sn 6 and metal heterostructures when elemental metallic thin films are deposited on either the top (001) surface or the side surfaces. Superconductivity is also successfully induced and systematically studied by using various types of metallic tips on different TbMn 6 Sn 6 surfaces in point-contact measurements. The anisotropy of the superconducting upper critical field suggests that the emergent superconductivity is quasi-two-dimensional. Remarkably, the interface superconductor couples to the magnetic order of the kagome metal and exhibits a hysteretic magnetoresistance in the superconducting states. Taking into account the spin-orbit coupling, the observed interface superconductivity can be a surprising and more realistic realization of the p-wave topological superconductors theoretically proposed for two-dimensional semiconductors proximity-coupled to s-wave superconductors and insulating ferromagnets. Our findings of robust superconductivity in topological-Chern-magnet/metal heterostructures offer a new direction for investigating spin-triplet pairing and topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Here this work aims at a quantitative and mechanistic understanding of the dynamic process of the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. The misfit dislocation network and the atomic-scale dislocation core structure obtained in the simulations are found to agree reasonably well with the experimental observations of the PbTe/PbSe (001) interface. Through visualizing the dynamic interaction between phonons and dislocations, as well as quantifying the dislocation vibration amplitude, the phonon energy transmission, and the thermal resistance of the misfit interfaces, this work has illustrated and quantified two mechanisms for phonon-dislocation interaction: (1) phonon scattering by the strain field of dislocations, and (2) phonon scattering by dislocations that vibrate via the local modes of a dislocation network; the latter, leads to resonant phonon-dislocation interaction, which is manifested as local maxima of out-of-phase vibration of the atoms on the two sides of the slip plane, leading to local minima of the energy transmission in the heterostructure that contains one interface. The local vibrational modes are found to be excited only by shear stress induced by transverse phonons. Among various resonant modes, the one with the lowest frequency has the strongest effect. This work has also demonstrated the collective motion of dislocations under ultrafast phonon pulses. In addition, the dynamic properties of the misfit dislocation network localized within one interface are found to be significantly altered by the presence of misfit dislocations at other interfaces, thus further confirming the cooperative dynamic nature of the motion of dislocations and phonons.

36 MATERIALS SCIENCE↗