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Results for “Diffusion Bonding”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Enhanced diffusion of phosphorus at grain boundaries

Enhanced diffusion of phosphorus at grain boundaries in cast polycrystalline photovoltaic materials (Wacker, HEM, and Semix) was studied. It was found that the enhancements for the three materials were the same, indicating that the properties of boundaries are similar, even though they were grown by different techniques. In addition, it was observed that grain boundaries capable of enhancing the diffusion always have strong recombination activities. Both phenomena could be related to dangling bonds existing at the boundaries. The present study gives the first evidence that incoherent second order twins of 111/115-plane type are diffusion-active.

Cheng, L. J.↗
NASA NTRS1980

Bonding soft rubber or plasticized elastomers to metal

Approach using bond-cover coat of unplasticized rubber between soft rubber and adhesive eliminates diffusion problem. Approach is useful in making improved seals in automobile engines, industrial and public plumbing, and in other areas using soft-rubber-to-metal bonds. Seals and gaskets made this way would not have to be replaced very often, reducing cost of maintenance.

Clemons, J. M.↗
NASA NTRS1983

Characterization of grain boundaries in silicon

Zero-bias conductance and capacitance measurements at various temperatures were used to study trapped charges and potential barrier height at the boundaries. Deep-level transient spectroscopy (DLTS) was applied to measure the density of states at the boundary. A study of photoconductivity of grain boundaries in p-type silicon demonstrated the applicability of the technique in the measurement of minority carrier recombination velocity at the grain boundary. Enhanced diffusion of phosphorus at grain boundaries in three cast polycrystalline photovoltaic materials was studied. Enhancements for the three were the same, indicating that the properties of boundaries are similar, although grown by different techniques. Grain boundaries capable of enhancing the diffusion were found always to have strong recombination activities; the phenomena could be related to dangling bonds at the boundaries. Evidence that incoherent second-order twins of (111)/(115) type are diffusion-active is presented.

Cheng, L. J.↗
NASA NTRS1990

Quantitative thermal diffusivity imaging of disbonds in thermal protective coatings using inductive heating

An inductive heating technique for making thermal diffusivity images of disbonds between thermal protective coatings and their substrates is presented. Any flaw in the bonding of the coating and the substrate shows as an area of lowered values in the diffusivity image. The benefits of the inductive heating approach lie in its ability to heat the conductive substrate without directly heating the dielectric coating. Results are provided for a series of samples with fabricated disbonds, for a range of coating thicknesses.

Heath, D. M.↗
DOE OSTI2023

Molecular Dynamics Simulation Study of the Protonation State Dependence of Glutamic Acid Transport through a Cyclic Peptide Nanotube

The effect of the protonation state of glutamic acid on its translocation through cyclic peptide nanotubes (CPNs) was assessed by using molecular dynamics (MD) simulations. Anionic (GLU–), neutral zwitterionic (GLU0), and cationic (GLU+) forms of glutamic acid were selected as three different protonation states for an analysis of energetics and diffusivity for acid transport across a cyclic decapeptide nanotube. Based on the solubility-diffusion model, permeability coefficients for the three protonation states of the acid were calculated and compared with experimental results for CPN-mediated glutamate transport through CPNs. Potential of mean force (PMF) calculations reveal that, due to the cation-selective nature of the lumen of CPNs, GLU–, so-called glutamate, shows significantly high free energy barriers, while GLU+ displays deep energy wells and GLU0 has mild free energy barriers and wells inside the CPN. The considerable energy barriers for GLU– inside CPNs are mainly attributed to unfavorable interactions with DMPC bilayers and CPNs and are reduced by favorable interactions with channel water molecules through attractive electrostatic interactions and hydrogen bonding. Unlike the distinct PMF curves, position-dependent diffusion coefficient profiles exhibit comparable frictional behaviors regardless of the charge status of three protonation states due to similar confined environments imposed by the lumen of the CPN. The calculated permeability coefficients for the three protonation states clearly demonstrate that glutamic acid has a strong protonation state dependence for its transport through CPNs, as determined by the energetics rather than the diffusivity of the protonation state. In addition, the permeability coefficients also imply that GLU– is unlikely to pass through a CPN due to the high energy barriers inside the CPN, which is in disagreement with experimental measurements, where a considerable amount of glutamate permeating through the CPN was detected. To resolve the discrepancy between this work and the experimental observations, several possibilities are proposed, including a large concentration gradient of glutamate between the inside and outside of lipid vesicles and bilayers in the experiments, the glutamate activity difference between our MD simulations and experiments, an overestimation of energy barriers due to the artifacts imposed in MD simulations, and/or finally a transformation of the protonation state from GLU– to GLU0 to reduce the energy barriers. Altogether, our study demonstrates that the protonation state of glutamic acid has a strong effect on the transport of the acid and suggests a possible protonation state change for glutamate permeating through CPNs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structural transition and chemical reactivity of atomic carbon chains

The sp-hybridized carbon chain (carbyne) is a representative 1D atomic material, whose bonding structure and chemical reactivity have remained a mystery for a century. Here, in this work, we report the unexpected alternating bond orders of 1.4 and 2.6 for the most stable carbon chain and the in situ diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS) detection of the temperature-dependent reversible change of the bond order alternation. Moreover, we revealed its reactivities with O 2 , H 2 , and CO 2 at temperatures up to 600 °C and created an end-group-protection strategy to stabilize it. These observations open a new door to the chemistry of atomic materials.

25 ENERGY STORAGE↗
NASA NTRS2024

Offset-Stoichiometric Reflowable Composite Bonding Method with Adhesive for Mitigating Strict Faying Surface Tolerances

Inherent susceptibility of adhesive bonds to miniscule quantities of contamination can cause undetectable weakened bonds. For this reason, the Federal Aviation Administration (FAA) places strict regulations on adhesively bonded joints in primary aircraft structures. To meet certification requirements aircraft manufactures resort to redundant load paths in the form of fasteners which inherently add weight to the structure and increase manufacturing time. In prior work, a secondary bonding technique called AERoBOND was developed, which utilized off-stoichiometric epoxymatrix resins to facilitate reflow and diffusion of the resin within the joint interface during a secondary bonding/cure process, thus achieving a bond similar to a co-cured joint. However, the AERoBOND process required tight spatial tolerances between the two parts being joined. This study examined the utilization of conventional adhesive with the AERoBOND method to act as a filler in the joint line, effectively reducing the need for tight tolerances on the joining parts and serving as a flexible alternative for existing manufacturing processes. Ultrasonic inspection, optical microscopy, and ASTM International standard tests were performed to analyze the joints for defects and to quantify the mode-I and mode-II interlaminar fracture toughness and short beam strength of the proposed methodology with varying manufacturing parameters. The comprehensive results indicate that the AERoBOND+ method with and without surface preparation performs comparably to co-cured and conventional, adhesively bonded joints when secondary cured in an autoclave with 791 kPa of pressure. As an example, the AERoBOND+ panel without surface preparation bonded with 791 kPa of pressure (referred to as AB+3 throughout paper) had a mode-I fracture toughness (G Ic ) of 0.643 kJ/m 2 and a mode-II fracture toughness (G IIc ) of 4.000 kJ/m 2 in the non-precracked condition and 4.218 kJ/m 2 in the precracked condition at the adhesive-to-prepreg interface. These results were 96%, 142%, and 217%, respectively, of a co-cured baseline panel (referred to as C1 throughout paper).

Composites↗
DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗
NASA NTRS1996

Dissolution kinetics of a lunar glass simulant at 25 degrees C: the effect of pH and organic acids

The dissolution kinetics of a simulated lunar glass were examined at pH 3, 5, and 7. Additionally, the pH 7 experiments were conducted in the presence of citric and oxalic acid at concentrations of 2 and 20 mM. The organic acids were buffered at pH 7 to examine the effect of each molecule in their dissociated form. At pH 3, 5, and 7, the dissolution of the synthetic lunar glass was observed to proceed via a two-stage process. The first stage involved the parabolic release of Ca, Mg, Al, and Fe, and the linear release of Si. Dissolution was incongruent, creating a leached layer rich in Si and Ti which was verified by transmission electron microscopy (TEM). During the second stage the release of Ca, Mg, Al, and Fe was linear. A coupled diffusion/surface dissolution model was proposed for dissolution of the simulated lunar glass at pH 3, 5, and 7. During the first stage the initial release of mobile cations (i.e., Ca, Mg, Al, Fe) was limited by diffusion through the surface leached layer of the glass (parabolic release), while Si release was controlled by the hydrolysis of the Si-O-Al bonds at the glass surface (linear release). As dissolution continued, the mobile cations diffused from greater depths within the glass surface. A steady-state was then reached where the diffusion rate across the increased path lengths equalled the Si release rate from the surface. In the presence of the organic acids, the dissolution of the synthetic lunar glass proceeded by a one stage process. The release of Ca, Mg, Al, and Fe followed a parabolic relationship, while the release of Si was linear. The relative reactivity of the organic acids used in the experiments was citrate > oxalate. A thinner leached layer rich in Si/Ti, as compared to the pH experiments, was observed using TEM. Rate data suggest that the chemisorption of the organic anion to the surface silanol groups was responsible for enhanced dissolution in the presence of the organic acids. It is proposed that the increased rate of Si release is responsible for the one stage parabolic release of mobile cations and the relatively thin leached layer compared to experiments at pH 3 and 5.

NASA Discipline Life Support Systems↗
DOE OSTI2023

Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface

Rational construction of the electrode–solution interface where electrochemical processes occur is of paramount importance in electrochemistry. Efforts to gain better control and understanding of the interface have been hindered by lack of probing methods. Here, in this study, we show that the hydrogen evolution and oxidation reactions (HER/HOR) catalysed by platinum in base can be promoted by introduction of N-methylimidazoles at the platinum–water interface. In situ spectroscopic characterization together with simulations indicate that the N-methylimidazoles facilitate diffusion of hydroxides across the interface by holding the second layer of water close to platinum surfaces, thereby promoting the HER/HOR. We thus propose that the HER/HOR kinetics of platinum in acid and base is governed by diffusion of protons and hydroxides, respectively, through the hydrogen-bond network of interfacial water by the Grotthuss mechanism. Moreover, we demonstrate a 40% performance improvement of an anion exchange membrane electrolyser by adding 1,2-dimethylimidazole into the alkali fed into its platinum cathode.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lithium Diffusion in Silicon Encapsulated with Graphene

The model of a graphene (Gr) sheet putting on a silicon (Si) substrate is used to simulate the structures of Si microparticles wrapped up in a graphene cage, which may be the anode of lithium-ion batteries (LIBS) to improve the high-volume expansion of Si anode materials. The common low-energy defective graphene (d–Gr) structures of DV5–8–5, DV555–777 and SV are studied and compared with perfect graphene (p–Gr). First-principles calculations are performed to confirm the stable structures before and after Li penetrating through the Gr sheet or graphene/Si-substrate (Gr/Si) slab. The climbing image nudged elastic band (CI-NEB) method is performed to evaluate the diffusion barrier and seek the saddle point. The calculation results reveal that the d–Gr greatly reduces the energy barriers for Li diffusion in Gr or Gr/Si. The energy stability, structural configuration, bond length between the atoms and layer distances of these structures are also discussed in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced ionic conductivity and lack of paddle-wheel effect in pseudohalogen-substituted Li argyrodites

Superionic conductors are key to the development of safe and high-energy-density, all-solid-state batteries. Using a combined theoretical and experimental approach, we explore the feasibility of increasing the ionic conductivity through pseudohalogen substitution in the Li argyrodite structure. Under the guidance of calculated thermodynamic stability, BH 4 -substituted Li argyrodite, Li 5.91 PS 4.91 (BH 4 ) 1.09 , was successfully synthesized via a mechanochemical method. As-synthesized BH 4- substituted Li argyrodite displays an ionic conductivity of 4.8 mS/cm at 25°C. Ab initio molecular dynamics simulation trajectory analysis was used to investigate how BH 4 facilitates Li-ion diffusion and indicates only a weak correlation with the B–H bond motion. Here, we find that the enhanced conductivity mainly originates from the weak interaction between Li and BH 4 and find no evidence of a paddle-wheel effect from the polyanion. This work provides insight into how cluster ions enhance Li diffusion and systematically describes how to explore superionic conductors with pseudohalogen substitution.

25 ENERGY STORAGE↗
DOE OSTI2024

Tracking surface charge dynamics on single nanoparticles

Surface charges play a fundamental role in physics and chemistry, in particular in shaping the catalytic properties of nanomaterials. However, tracking nanoscale surface charge dynamics remains challenging due to the involved length and time scales. Here, we demonstrate time-resolved access to the nanoscale charge dynamics on dielectric nanoparticles using reaction nanoscopy. We present a four-dimensional visualization of the spatiotemporal evolution of the charge density on individual SiO 2 nanoparticles under strong-field irradiation with femtosecond-nanometer resolution. The initially localized surface charges exhibit a biexponential redistribution over time. Our findings reveal the influence of surface charges on surface molecular bonding through quantum dynamical simulations. We performed semi-classical simulations to uncover the roles of diffusion and charge loss in the surface charge redistribution process. Understanding nanoscale surface charge dynamics and its influence on chemical bonding on a single-nanoparticle level unlocks an increased ability to address global needs in renewable energy and advanced health care.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2018

Solar Wind Implantation Into the Lunar Regolith: Monte Carlo Simulations of H Retention in a Surface With Defects and the H2 Exosphere

The solar wind implants protons into the top 20–30 nm of lunar regolith grains, and the implanted hydrogen will diffuse out of the regolith but also interact with oxygen in the regolith oxides. We apply a statistical approach to estimate the diffusion of hydrogen in the regolith hindered by forming temporary bonds with regolith oxygen atoms. A Monte Carlo simulation was used to track the temporal evolution of bound OH surface content and the H2 exosphere. The model results are consistent with the interpretation of the Chandrayaan-1 M3 observations of infrared absorption spectra by surface hydroxyls as discussed in Li and Milliken (2017). Themodel reproduced the latitudinal concentration of OH by using a Gaussian energy distribution of f(U(o) = 0.5eV, U(w) = 0.078 – 0.1 eV) to characterize the activation energy barrier to the diffusion of hydrogen in space weathered regolith. In addition, the model results of the exospheric content of H2 are consistent with observations by the Lyman Alpha Mapping Project on the Lunar Reconnaissance Orbiter. Therefore, we provide support for hydroxyl formation by chemically trapped solar wind protons.

O. J. Tucker↗
NASA NTRS2018

Solar Wind Implantation Into the Lunar Regolith: Monte Carlo Simulations of H Retention in a Surface With Defects and the H2 Exosphere

The solar wind implants protons into the top 20–30 nm of lunar regolith grains, and the implanted hydrogen will diffuse out of the regolith but also interact with oxygen in the regolith oxides. We apply a statistical approach to estimate the diffusion of hydrogen in the regolith hindered by forming temporary bonds with regolith oxygen atoms. A Monte Carlo simulation was used to track the temporal evolution of bound OH surface content and the H2 exosphere. The model results are consistent with the interpretation of the Chandrayaan‐1 M3 observations of infrared absorption spectra by surface hydroxyls as discussed in Li and Milliken (2017, https://doi.org/10.1126/sciadv.1701471). The model reproduced the latitudinal concentration of OH by using a Gaussian energy distribution of f(U0 = 0.5 eV, UW = 0.078–0.1 eV) to characterize the activation energy barrier to the diffusion of hydrogen in space weathered regolith. In addition, the model results of the exospheric content of H2 are consistent with observations by the Lyman Alpha Mapping Project on the Lunar Reconnaissance Orbiter. Therefore, we provide support for hydroxyl formation by chemically trapped solar wind protons.

O J Tucker↗
DOE OSTI2025

Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for All‐Solid‐State Sodium‐Ion Batteries

Solid-state sodium-ion batteries (SSNIBs) have emerged as a promising alternative to lithium-ion systems for grid-scale energy storage, owing to sodium's abundance and the improved safety of solid-state designs. Among various solid-state electrolytes (SSEs), halide-based Na + SSEs offer high electrochemical stability but are limited by low ionic conductivity and poor thermal stability. Herein, a novel class of sodium hafnium chalcohalide SSEs is reported with a dual-anion (S 2− /Cl − ) framework, with a high ionic conductivity of 4.5 × 10 −4 S cm −1 . The incorporation of sulfur enhances Na⁺ mobility by reducing the migration barrier through increased anion polarizability and expanded diffusion pathways. Additionally, S 2− contributes to stronger interatomic bonding, leading to higher cohesive energy density, improved thermal stability, and mechanical robustness. These SSEs exhibit minimal sulfur oxidation and excellent chemical/electrochemical interface stability with different cathode materials, such as O3-layered NaNi 1/3 Fe 1/3 Mn 1/3 O 2 , P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 , and Na 3 V 2 (PO 4 ) 3 cathodes. As a result, SSNIBs with P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 employing the sodium hafnium chalcohalide SSEs demonstrate outstanding cycling performance, achieving a capacity retention of 88.5% after 200 cycles at 0.1 C. This study establishes a new design strategy for high-performance SSEs, demonstrating that mixed-anion frameworks offer a viable route to overcome the intrinsic limitations of single-anion electrolytes in next-generation SSNIBs.

DFT calculation↗
DOE OSTI2024

Thermodynamic and Kinetic Modulation of Methylammonium Lead Bromide Crystallization Revealed by In Situ Monitoring

Hybrid organic–inorganic perovskite (HOIP) crystals are promising optoelectronic materials, but little is known about either the thermodynamic and kinetic controls on crystal growth or the underlying growth mechanism(s). Herein, we use fluid cell atomic force microscopy (AFM) and solution nuclear magnetic resonance (NMR) spectroscopy to investigate growth of the model HOIP crystal CH 3 NH 3 PbBr 3 (MAPbBr 3 ) and to determine how formic acid (HCOOH) modulates the thermodynamics and kinetics of growth. The results show that growth of MAPbBr 3 in dimethylformamide (DMF) proceeds through the classical pathway by the spreading of atomic crystal steps generated at screw dislocations on the {100} surface. Temperature dependent step velocity measurements demonstrate that with increasing concentration, HCOOH decreases both the solubility of MAPbBr 3 and the kinetic coefficient (b) of step movement. 1 H-NMR measurements indicate that HCOOH increases the lifetime of the methylammonium (MA + ) ions and promotes the association of MAPbBr 3 , thus tuning the solubility of the perovskite. HCOOH also alters the molecular tumbling motion and bulk diffusion of the MA + ions, possibly via H-bonding. Further, our findings establish a direct correlation between the mesoscale crystal growth kinetics and the molecular-scale interactions between organic additives and constituent ions, providing unprecedented insights for developing predictive syntheses of HOIP crystals with defined size, crystal habit and shape, and defect distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Local inversion-symmetry breaking in a bismuthate high-Tc superconductor

Abstract The doped perovskite BaBiO 3 exhibits a maximum superconducting transition temperature ( T c ) of 34 K and was the first high- T c oxide to be discovered, yet pivotal questions regarding the nature of both the metallic and superconducting states remain unresolved. Although it is generally thought that superconductivity in the bismuthates is of the conventional s -wave type, the pairing mechanism is still debated, with strong electron-phonon coupling and bismuth valence or bond disproportionation possibly playing a role. Here we use diffuse x-ray scattering and Monte Carlo modeling to study the local structure of Ba 1-x K x BiO 3 across its insulator-metal boundary. We find no evidence for either long- or short-range disproportionation, which resolves a major conundrum, as disproportionation and the related polaronic effects are likely not relevant for the metallic and superconducting states. Instead, we uncover nanoscale structural correlations that break inversion symmetry, with far-reaching implications for the electronic physics. This unexpected finding furthermore establishes that the bismuthates belong to the broader classes of materials with hidden spin-orbit coupling and a tendency towards inversion-breaking displacements.

36 MATERIALS SCIENCE↗