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At least 649 records · Page 36

All sources NASA NTRS DOE OSTI

NASA NTRSDate not supplied

Fracture Prediction of Epoxy Resin using Morse Bond Potential Embedded in GAFF using Molecular Dynamics Simulations

A generic method is developed to investigate the fracture behavior of an epoxy resin using atomistic molecular (MD) dynamics simulations. The epoxy system consisted of the stoichiometric mixture of tetra-/tri-functional epoxies and di-functional hardener molecules and was cured with a step-growth crosslinking algorithm. A hybrid force field (hFF) in which Morse bond function were added in second generation-general Amber Force Field (GAFF2) was used to capture bond breaking of the crosslinked epoxy system under uniaxial deformation. The Morse bond parameters for covalent bonds in the crosslinked backbone were fit to dissociation curves computed by CASPT2/6-311+G**. After the systems in various crosslink densities were obtained and equilibrated, the full length of stress-strain (𝜎-𝜀) curve was produced including initial elastic regime, yielding, plastic flow, strain hardening, and progressive failure. We found that the hFF was effective in studying the dissociation of crosslinked polymers and understanding the failure mechanism. In the results, the hFF delivered the same elastic property obtained from the unmodified force field GAFF. The stress-strain curve, however, began to be distinct in the plastic regime due to broken covalent bonds capable of altering the tensile behavior. Once the stress reached maximum, it progressively decreased until the ultimate failure (𝜎=0). Since hFF employed the existing GAFF functions with including a minimal change of its bond potential, this approach is easier to perform and computationally more efficient for unveiling the fracture behavior of polymer materials at the molecular level than other approaches with reactive force fields. We expect this approach will be utilized to accelerate the material-by-design process for thermosets by incorporate data from molecular models.

Changwoon Jang↗

NASA NTRSDate not supplied

Modified Epoxy Matrix Resins for Reduced Dependence on Redundant Fasteners in Secondary-Bonded Composite Structures

In structural bonds, the interface between adherend and adhesive is nearly two-dimensional making it susceptible to minute quantities of contamination that can lead to weak bonds. No methods currently exist to measure the strength of an adhesive bond nondestructively. For these reasons, regulating organizations such as the Federal Aviation Administration (FAA) often require redundant load paths in secondary-bonded, primary-structures to achieve certification for civil transport aircraft. To meet this requirement, manufacturers commonly install redundant fasteners (~105 fasteners in a twin-aisle airframe with composite fuselage and wings), which add tremendous complexity, time and cost, and significantly reduce performance of the airframe. Under NASA’s Convergent Aeronautics Solutions (CAS) Program, the Adhesive Free Bonding of Composites (AERoBOND) project is investigating reformulated aerospace epoxy matrix resins to enable reflow and diffusion of the resin at the interface during a secondary bonding/cure process. The mixing process eliminates the material discontinuity at the interface, thereby removing the dependence of bond performance on adhesion across a nearly two-dimensional boundary. The AERoBOND interface is similar to the interlaminar region formed during a co-cure process, so joint performance depends on the cohesive properties of the matrix resin, which can be measured, inspected non-destructively, and certified for flight with fewer redundant fasteners. This presentation describes the ongoing development of stoichiometrically-offset epoxy resins to control the degree of cure in composite joints and enable interfacial mixing during secondary bonding/curing. Details on the resin formulation, laminate fabrication, and mechanical testing will also be presented. The precracked mode-II fracture toughness measured from preliminary AERoBOND joints was similar for joints fabricated with conventional epoxy matrix materials.

thermoset, hardener, prepreg, assembly↗

NASA NTRS2021

Latent Cure Epoxy Resins for Reliable Joints in Secondary-Bonded Composite Structures

In high-performance polymer matrix composite assemblies, adhesive bonding is generally superior to mechanical fastening in structural performance and manufacturing efficiency. However, adhesive bonds are susceptible to minute levels of contamination accumulated during assembly that can lead to unpredictable, weak bonds. Current methods of measuring bond strength are all destructive mechanical tests. To overcome these challenges, redundant load paths (e.g., mechanical fasteners) are often implemented in secondary-bonded, primary-structures, which can greatly reduce structural performance. This study investigated reformulated aerospace epoxy matrix resins with stoichiometric offset to inhibit cure of the matrix resin prior to assembly. Inhibited resins can reflow and mix across the joint interface, which eliminates the material discontinuity and forms a homogenous joint with reliable fracture properties. The goal of this study was to develop and demonstrate secondary composite assemblies that are mechanically and microscopically indistinguishable from a co-cured composite joint. This article describes the development of latent epoxy resins, the fabrication of test articles, and the mechanical properties measured from experimental joints compared with conventional, co-cured laminates. Methods of in-line quality control using and infrared spectroscopy and post-assembly forensics are also described. The final mode-II fracture toughness measured from precracked AERoBOND specimens was similar to that measured from co-cured laminates indicating that later cure epoxy materials could be a suitable replacement for secondary bonding.

Polymer-matrix composites (PMCs)↗

NASA NTRS2020

Bonding to Bulk Metallic Glass using Aerospace-Grade Structural Adhesive

Bulk metallic glasses (BMGs) are non-crystalline metals with growing applications in aerospace. Due to their amorphous nature, BMGs generally exhibit stronger mechanical properties than most crystalline alloys and are more corrosion resistant. The limited reactivity of a corrosion resistant surface may explain the difficulty in establishing robust bonds to certain adhesives, especially commonly used structural adhesives for aerospace applications. Here, an amine cured aerospace adhesive was used for bonding an iron-nickel based BMG satellite component. Various types of processes were explored to avoid adhesive failure and increase bond strength. It was found that the BMG required specific chemical derivatization of the metal surface in order to achieve cohesive failure. Surface analysis was used to determine the mechanisms of adhesion enhancement. The process was optimized to maximize bond strength. This work helps explain the difficulties in bonding BMG materials and provides strategies for design of future bonded BMG components.

Roberts, Rose↗

DOE OSTI2015

A demonstration of glass bonding using patterned nanocomposite thermites deposited from fluid

Ceramics and other nonmetals are widely used in industrial and research applications. Although these materials provide many advantages, they often pose unique challenges during bonding. This work aims to expand on current processes, which have much narrower applications, to nd a more universal method for nonmetal bonding. We utilize inks comprised of aluminum-based nanoenergetics, (a heat source) and tin (a bonding agent). Requirements for successful bonding are explored and four key criteria are established. Through statistical simulation and thermochemical equilibrium calculations, we conclude that the presence of a diluent in large percentages negatively impacts reaction kinetics. Conversely, we show small percentages of added tin enhance gas generation and drive faster reaction rates. The bulk bonding material, thermite plus tin, forms a continuous structure during reaction, adhering well to the substrate surface. In some cases, these bonds failed above 1200 kPa.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Method and device for secure, high-density tritium bonded with carbon

A method and device for producing secure, high-density tritium bonded with carbon. A substrate comprising carbon is provided. A precursor is intercalated between carbon in the substrate. The precursor intercalated in the substrate is irradiated until at least a portion of the precursor, preferably a majority of the precursor, is transmutated into tritium and bonds with carbon of the substrate forming bonded tritium. The resulting bonded tritium, tritium bonded with carbon, produces electrons via beta decay. The substrate is preferably a substrate from the list of substrates consisting of highly-ordered pyrolytic graphite, carbon fibers, carbon nanotunes, buckministerfullerenes, and combinations thereof. The precursor is preferably boron-10, more preferably lithium-6. Preferably, thermal neutrons are used to irradiate the precursor. The resulting bonded tritium is preferably used to generate electricity either directly or indirectly.

25 ENERGY STORAGE↗

DOE OSTI2024

Power Electronics Materials and Bonded Interfaces - Reliability and Lifetime

The need for reliable bonded interface materials is critical to realize the performance benefits of wide-bandgap devices in power electronic modules, especially in operating temperatures greater than 150 degrees Celsius. In this paper, we investigate the thermomechanical performance of sintered copper (Cu) as a large-area attachment, bonded between Cu baseplates and active-metal-bonded substrates, under accelerated thermal shock (-40 degrees Celsius to 200 degrees Celsius) conditions. In the fabrication phase of the samples, we used different stencil patterns and found out that the grid and stripe patterns resulted in a better outgassing of the residual organics during the sintering process, thereby ensuring a substantially improved bond quality than a full-area print. The paste consisted of Cu microflakes and we performed sintering using a Budatec SP300 sintering press at 275 degrees Celsius with 15 MPa of bonding pressure for 5 minutes in a nitrogen atmosphere. Under accelerated experiments, we monitored the degradation of the sintered Cu bond in the samples through C-mode scanning acoustic microscope (C-SAM) images. To quantify the defect percentage in C-SAM images, we investigated image denoising techniques to exclude the pattern prints. Finally, we cross-sectioned a sample and obtained digital microscope images, which revealed adhesive fracture as the dominant failure mechanism.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Indirect additive manufacturing process for fabricating bonded soft magnets

A bonded soft magnet object comprising bonded soft magnetic particles of an iron-containing alloy having a soft magnet characteristic, wherein the bonded soft magnetic particles have a particle size of at least 200 nm and up to 100 microns. Also described herein is a method for producing the bonded soft magnet by indirect additive manufacturing (IAM), such as by: (i) producing a soft magnet preform by bonding soft magnetic particles with an organic binder, wherein the magnetic particles have an iron-containing alloy composition with a soft magnet characteristic, and wherein the particles of the soft magnet material have a particle size of at least 200 nm and up to 100 microns; (ii) subjecting the preform to an elevated temperature sufficient to remove the organic binder to produce a binder-free preform; and (iii) sintering the binder-free preform at a further elevated temperature to produce the bonded soft magnet.

Paranthaman, Mariappan Parans↗

DOE OSTI2024

Removal and Deactivation of Bond Sodium from Fast Reactor Blanket Materials

The disposition of sodium-bonded spent nuclear fuel and blanket materials in a repository is complicated by the presence of sodium metal that is used as a thermal bond between the uranium metal fuel and blanket slugs and their cladding. The concern is that the metallic sodium could react with water, producing explosive hydrogen gas, or could exhibit a pyrophoric character. Thus, experimental studies were performed to investigate and demonstrate the removal and deactivation of bond sodium from blanket material in a dry environment. Specifically, bond sodium was removed from unirradiated Fermi-1 blanket elements and an assembly via a melt-drain-evaporate process using elevated temperature and reduced pressure. The effectiveness of sodium metal removal from the blanket materials and their associated cladding was =99.9998%, based on post-test quantitative analyses. The separated sodium metal was collected and subsequently deactivated by reacting it in a molten state with a controlled addition of ammonium chloride particles atop a molten salt medium. In this process sodium chloride is formed and assimilates into the salt pool. The subsequent deactivation of the bond sodium produced a solid ingot of sodium chloride, potassium chloride, lithium chloride, and cesium chloride that was devoid of sodium metal based on post-test analyses of the salt product. Both the sodium removal and deactivation operations were conducted within a dry inert atmosphere enclosure. The results of this study substantiate a path forward for the disposition of sodium-bonded blanket materials, including 34 metric tons heavy metal in irradiated Fermi-1 blanket material currently stored at Idaho National Laboratory.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

3D printing of anisotropic Sm–Fe–N nylon bonded permanent magnets

Abstract Fabricating a bonded magnet with a near‐net shape in suitable thermoplastic polymer binders is of paramount importance in the development of cost‐effective energy technologies. In this work, anisotropic Sm 2 Fe 17 N 3 (Sm–Fe–N) bonded magnets are additively printed using SmFeN anisotropic magnetic particles in a polymeric binder polyamide‐12 (PA12). The anisotropic SmFeN bonded magnets are fabricated by Big Area Additive Manufacturing followed by post‐printing alignment in a magnetic field. Optimal post‐alignment results in an enhanced remanence of ∼0.68 T in PA12 reflected in a parallel‐oriented (aligned) measured direction. The maximum energy product achieved for the additively printed anisotropic bonded magnet of Sm–Fe–N in PA12 polymer is 78.8 KJ m −3 . Our results show advanced processing flexibility with 3D printing of the development of SmFeN nylon bonded magnets designed for applications with no critical rare earth magnets.

42 ENGINEERING↗

DOE OSTI2017

Ionic ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) stabilized by the covalent Si–N bonding: First-principles calculations

The structural, elastic and electronic properties of LiSi{sub 2}N{sub 3} and its substitutions by Na, K and Rb were investigated through first-principles computations. The expansion of lattice parameters of ASi{sub 2}N{sub 3} from Li, Na, K to Rb is found to be determined by the bond angle of Si–N1–Si, which suggests a possible way to improve the lithium ionic conductivity by substitutions. ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) shows the similar elastic behaviors, while the electronic band gap gradually decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. Interestingly, the analysis of electronic structure, crystal orbital Hamiltonian populations and Bader charges shows that the covalence of Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3} phase. Among ASi{sub 2}N{sub 3} phases, there is a relatively high ionicity in NaSi{sub 2}N{sub 3}; the Si–N bond strength in [Si{sub 2}N{sub 3}]{sup −} net for KSi{sub 2}N{sub 3} and RbSi{sub 2}N{sub 3} is comparable to LiSi{sub 2}N{sub 3}, but stronger than NaSi{sub 2}N{sub 3}. - Graphic abstract: Universal trend of structural and electronic properties in alkaline metal silicon nitrides, ASi{sub 2}N{sub 3}, A=Li, Na, K and Rb. - Highlights: • Trend in structure, electronic and mechanical properties of ASi{sub 2}N{sub 3} (A=Li-Rb) were predicted. • Lattice expansion of ASi{sub 2}N{sub 3} induced by the bond angle of Si–N1–Si was found. • Calculated band gap decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. • Covalent Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3}.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we show that the electronic occupancy at the Fermi level, N(E f ), obtained from DOS is a key descriptor of alloy strength and ductility. Our comprehensive analysis of numerous body centered cubic (BCC) refractory high entropy alloys (RHEAs) shows an overwhelming correlation that low N(E f ) indicates strong bonds that have high stiffness resulting in high elastic constants. High bond stiffness indicates presence of covalent nature of bonds that are directional in nature resulting in resistance to deformation leading to high bulk (B) and shear (G) moduli. Consequently, N(E f ) provides a direct correlation to the tendency of alloy ductility evidenced in the Pugh ratio (G/B). As stiffer bonds result in lower local lattice distortion (LLD), N(E f ) are LLD are also found to be corelated which opens up a correlation to solid solution strengthening and yield strength. Thus, this work unveils fundamental correlations between N(E f ) and (1) elastic bond strength, (2) ductility, and (3) LLD. These correlations open opportunities for the design of high strength high ductile RHEAs.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how they transform into one another. Here, we discuss how to use a computer to identify atomic patterns automatically, so as to provide an algorithmic definition of a bond based solely on structural information. We concentrate in particular on hydrogen bonding – a central concept to our understanding of the physical chemistry of water, biological systems, and many technologically important materials. Since the hydrogen bond is a somewhat fuzzy entity that covers a broad range of energies and distances, many different criteria have been proposed and used over the years, based either on sophisticate electronic structure calculations followed by an energy decomposition analysis, or on somewhat arbitrary choices of a range of structural parameters that is deemed to correspond to a hydrogen-bonded configuration. We introduce here a definition that is univocal, unbiased, and adaptive, based on our machine-learning analysis of an atomistic simulation. The strategy we propose could be easily adapted to similar scenarios, where one has to recognize or classify structural patterns in a material or chemical compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Prediction of correlation energies using variational subspace valence bond

In the variational subspace valence bond (VSVB) [G. D. Fletcher, J. Chem. Phys. 142, 134112 (2015)] method, the electronic orbitals comprising the wave function correspond to chemically meaningful objects, such as bonds, lone pairs, atomic cores, and so on. Selected regions of a molecule (for example, a single chemical bond, as opposed to all the bonds) can be modeled with different levels of basis set and possible methods for modeling correlation from the other regions. The interactions between the components of a molecule (say, a bond and a neighboring orbital) can then be studied in detail for their impact on a chemical phenomenon while avoiding the expense of necessarily applying the higher levels and methods to the entire molecule. Here, this work presents the theoretical basis for modeling correlation effects between specific electron pairs by incorporating terms in the inter-electronic coordinates (“r 12 ”) into VSVB. The approach is validated with calculations on small systems using single-reference wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

X-ray photoelectron spectroscopic study on interface bonding between Pt and Zn- and O-terminated ZnO

Interface bonding between Pt and Zn- and O-terminated ZnO surfaces was investigated by precise analysis of x-ray photoelectron spectra. The interfaces were formed by vapor depositing Pt onto the ZnO surfaces in ultrahigh vacuum. The changes in the Zn 2p{sub 3/2}, O 1s, Zn LMM Auger, and Pt 4f{sub 7/2} spectra upon Pt deposition were observed. The changes in the shape of the Zn LMM spectra and the shifts in the binding energy of Zn 2p{sub 3/2} and O 1s revealed that there was a metallic Zn component in the Zn LMM and Zn 2p{sub 3/2} spectra for Zn-terminated ZnO and a Pt-O component in the O 1s spectra for both Zn- and O-terminated ZnO. Peaks were fitted with multiple components accordingly. The binding energy shifts of Zn 2p{sub 3/2} and O 1s for the ZnO component were almost the same, which confirmed that the fitting was reasonable. From the fitting results, the interface bonding was concluded to be O-terminated, i.e., Zn-O-Pt bond formation occurred at the interface for both Zn- and O-terminated ZnO. This clearly demonstrated that the stable interface bonding occurring between Pt and ZnO is Zn-O-Pt bonding whether the ZnO substrate is initially Zn-terminated or O-terminated.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Composite Bond Line Measurements Based on A Bayesian Analysis of Flash Thermography Data

For bonded composite materials, an accurate characterization of the adhesive bond line is needed to predict failure modes and fracture toughness. In this paper, bond line thickness was estimated from data obtained using through transmission flash thermography. The forward model that predicts back surface temperature is based on a three layer heat diffusion equation with varying diffusivity and flux boundary conditions. The corresponding inverse problem of estimating bond line thickness from measurement data was solved using a Bayesian approach that assumed Gaussian priors for the bond line thickness and thermal diffusivity of the adherends. Finally, the outputs of the thermography based method were compared to measurements that were collected using a micrometer and ultrasound testing.

Flash thermography↗

NASA NTRSDate not supplied

Composite Bond Line Measurements Based on a Bayesian Analysis of Flash Thermography Data

Flash thermography↗

DOE OSTI2025

Experimental and Theoretical Confirmation of Covalent Bonding in α‐Pu

Plutonium's radioactivity provides functionality for nuclear batteries, nuclear reactors, etc., but its complex electronic properties harbor strongly correlated behavior giving rise to a host of interesting phenomena including the presence of a ca. 25% volume collapse between δ-Pu and α-Pu. The complex bonding environments of the ground state allotrope, α-Pu, serve as a unique testing ground for new computational and experimental approaches within the Pu science community. For the first time, a combination of novel ansatzes is used in all-electron density functional theory (DFT) and pair distribution functions (PDF) obtained from high-Q X-ray diffraction to study the bonding behavior in α-Pu. This first experimental and theoretical co-informed description of local bonding behavior for α-Pu reveals covalent bonds, which is a topic that remains of interest in this allotrope. The covalent bonding present at the atomistic level accounts for several of α-Pu's macropscopic properties (e.g., Poisson's ratio) that in turn explains its physical functionalities relative to other allotropic phases like δ-Pu.

36 MATERIALS SCIENCE↗