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At least 1,009 records · Page 56

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NASA NTRS1992

Conservative Grid-Interface Algorithm For Computing Flows

Best features of structured- and unstructured-grid methods combined. Gaps and overlaps between zonal grids eliminated by grid-interface algorithm, which generates single interfacial grid and corrects fluxes of flow quantities accordingly. Incorporated into two three-dimensional Navier-Stokes finite-volume codes and tested in computations of incompressible and compressible flows about simple bodies. Good numerical results obtained. General enough to be incorporated into other finite-volume codes without restrictions on complexities of shapes of bodies and zonal interfaces.

Klopfer, G. H.↗

NASA NTRS1992

Cathodoluminescence and transmission electron microscopy study of dark line defects in thick In(0.2)Ga(0.8)As/GaAs multiple quantum wells

TEM and cathodoluminescence (CL) imaging and spectroscopy have been performed on In(0.2)Ga(0.8)As/GaAs MQW structures. Cross-sectional and plan-view TEM demonstrates that misfit dislocations (MDs) are confined to the MQW-to-GaAs interfacial regions. The observed large variation in the exciton luminescence intensity is interpreted as due to the presence of nonradiative recombination centers spread homogeneously in the MQW region away from interface MDs. These nonradiative recombination centers compete with exciton and midgap radiative centers at wavelengths of 950 nm and 1000-1600 nm, respectively, resulting in spatiallty correlated dark line defects for all CL imaging wavelengths.

Rich, D. H.↗

NASA NTRSDate not supplied

Apatite Nanoresponse to Acidic Dissolution

Phosphorus uptake by plants and organisms is one of the most important life-sustaining processes occurring in the critical zone (CZ). Because 95% of Earth’s reserves is relatively immobile in the form of apatite, plants and organisms rely on molecular scale solubilization process to extract available P. As the world experiences a global P shortage, influencing food production, it becomes increasingly important to understand apatite dissolution. The detailed study of chemically weathered apatite surfaces at the μm to nm-scale is key to understanding P solubilization and uptake in the CZ, allowing for better crop management and efficient fertilization. Apatite weathering is generally viewed in terms of a pH-dependent process where protons weaken atomic bonds, this leading to the disintegration of the apatite structure. A general feature of apatite weathering in acid and near neutral pH conditions is an apparent non-stoichiometric dissolution characterized by [Ca/P]aq > 1.66 in both fluorapatites (FAP) and hydroxyapatites (HAP). This process leads to the formation of a surface altered layer (SAL) with a different composition from the bulk, which many have argued is a Ca-depleted “leached layer.” We investigated apatite weathering at the nanoscale using FIB-prepared TEM-foils. Our preliminary results based on laboratory-altered FAP at ambient T and pH 3 show the formation of amorphous SALs with a maximum thickness of ~10 nm. High resolution chemical mapping and profiling using STEM-EELS and STEM-EDXS indicate that the SALs are generally, but not always, depleted in Ca and enriched in P. These results provide an alternate view of the mechanism of apatite dissolution with stoichiometric breakdown of the apatite structure, followed by the reprecipitation of an amorphous surface layer depleted in Ca. This mechanism can be described in terms of coupled interfacial dissolution-reprecipitation (CIDR), which is increasingly viewed as a universal mechanism of silicate mineral and glass dissolution. Our observation that apatite may dissolve similarly to silicates implies not only that apatite weathering may be more complex than originally thought, but also that the CIDR mechanism may extend beyond silicates.

mineralogy↗

NASA NTRS1990

A nonlinear viscoelastic approach to durability predictions for polymer based composite structures

Current industry approaches for the durability assessment of metallic structures are briefly reviewed. For polymer based composite structures, it is suggested that new approaches must be adopted to include memory or viscoelastic effects which could lead to delayed failures that might not be predicted using current techniques. A durability or accelerated life assessment plan for fiber reinforced plastics (FRP) developed and documented over the last decade or so is reviewed and discussed. Limitations to the plan are outlined and suggestions to remove the limitations are given. These include the development of a finite element code to replace the previously used lamination theory code and the development of new specimen geometries to evaluate delamination failures. The new DCB model is reviewed and results are presented. Finally, it is pointed out that new procedures are needed to determine interfacial properties and current efforts underway to determine such properties are reviewed. Suggestions for additional efforts to develop a consistent and accurate durability predictive approach for FRP structures is outlined.

Brinson, Hal F.↗

NASA NTRS1991

A nonlinear viscoelastic approach to durability predictions for polymer based composite structures

Brinson, Hal F.↗

DOE OSTI2020

Aperiodically ordered nano-graphene on the quasicrystalline substrate

Designing exotic structures in low dimensions is key in today's quest to tailor novel quantum states in materials with unique symmetries. Particularly intriguing materials in this regard are low dimensional aperiodic structures with non-conventional symmetries that are otherwise forbidden in translation symmetric crystals. In our work, we focus on the link between the structural and electronic properties of aperiodically ordered aromatic molecules on a quasicrystalline surface, which has largely been neglected so far. As an exemplary case, we investigate the self-assembly and the interfacial electronic properties of the nano-graphene-like molecule coronene on the bulk truncated icosahedral (i) Al–Pd–Mn quasicrystalline surface using multiple surface sensitive techniques. We find an aperiodically ordered coronene monolayer (ML) film on the i-Al–Pd–Mn surface that is characterized by the same local motifs of the P1 Penrose tiling model as the bare i-Al–Pd–Mn surface. The electronic valence band structure of the coronene/i-Al–Pd–Mn system is characterized by the pseudogap of thebare i-Al–Pd–Mn, which persists the adsorption of coronene confirming the quasiperiodic nature of the interface. In addition, we find a newly formed interface state of partial molecular character that suggests an at least partial chemical interaction between the molecule and the quasicrystalline surface. We propose that this partial chemical molecule–surface interaction is responsible for imprinting the quasicrystalline order of the surface onto the molecular film.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

Lawson, John W.↗

DOE OSTI2020

Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids

Ionic liquids are widely used as electrolytes in electronic devices in which they are subject to nanoconfinement within nanopores or nanofilms. Because the intrinsic width of an electrical double layer is on the order of several nanometers, nanoconfinement is expected to fundamentally alter the double layer properties. Furthermore, in confined systems, a large portion of the ions are interfacial, e.g., at the electrode interface, leading to significant deviations of electrostatic screening and ion dynamics as compared to bulk properties. In this article, we systematically investigate the interference between electrical double layers for nanoconfined ionic liquids and the resulting influence on the structure, dynamics, and screening behavior. We perform molecular dynamics simulations for the ionic liquids [BMIm + ][BF$^-_4$] and [BMIm + ][PF$^-_6$] confined between two flat electrodes at systematic separation distances between 1.5 nm and 4.5 nm for both conducting and insulating boundary conditions. We find that while ion dynamics is expectedly slower than in the bulk (by ~2 orders of magnitude), there is an unexpected non-linear trend with the confinement length that leads to a local maximum in dynamic rates at ~3.5–4.5 nm confinement. We show that this nonlinear trend is due to the ion correlation that arises from the interference between opposite double layers. We further evaluate confinement effects on the ion structure and capacitance and investigate the influence of electronic polarization of the ionic liquid on the resulting properties. This systematic evaluation of the connection between electrostatic screening and structure and dynamics of ionic liquids in confined systems is important for the fundamental understanding of electrochemical supercapacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Adhesively Bonded Copper and Polyimide for Flexible Printed Circuit Boards: A Data-Driven Degradation Study Under Accelerated Aging

The long-term durability of polyimide laminated adhesive based flexible printed circuit boards (PCBs) is critical to the microelectronics industry. The interface of the adhesive layer binding the polyimide and copper layers is particularly vulnerable since decreased bonding strength can lead to deadhesion, performance loss, and premature device failure. Here, in this study, adhesive-bonded polyimide and copper samples are subjected to 1000 h of damp heat exposure (85 °C/85%RH) to evaluate the impact of moisture and copper inclusion on the adhesive bonding performance. Significant copper diffusion through the adhesive layer is observed, which, combined with moisture uptake, is found to substantially weaken interfacial adhesion in copper-containing samples, thereby reducing device lifetime. Observed surface and bulk material changes are correlated to adhesion strength using the network structural equation modeling (netSEM) approach, resulting in a robust predictive model of performance degradation based on measurable materials properties.

Chemistry↗

DOE OSTI2019

RF beam scattering by cylindrical filaments and interfacial density fluctuations

Radio Frequency (RF) waves are routinely used in tokamaks for heating, current drive, NTM control, as well as for diagnostics purposes. Frequently, RF waves, aiming towards the plasma core, propagate through a turbulent environment. The latter can exhibit strong coherent density fluctuations as well as filamentary structures mainly (though, not perfectly) aligned along the local magnetic field lines. The scattering process of RF waves by these structures is studied both analytically and numerically. RF waves can be either single plane waves or spatially confined beams. For that purpose, the filaments are considered to have cylindrical shape with infinite length with the cylinder axis not aligned with the local magnetic field and the results are compared to the ones from the study of the aligned case. On the other hand, the interfacial density fluctuations are considered periodic with spatial periods larger, smaller or of the same order of the wavelength of the incident RF waves. The frequency range of the RF waves studied is mainly in the Electron Cyclotron (EC) range of frequencies for ITER-like and Medium Size Tokamak applications. Furthermore, the study covers a variety of density contrasts, filament sizes and fluctuation strengths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

A phase-field model for hydride formation in polycrystalline metals: Application to δ-hydride in zirconium alloys

We report a phase-field model for simulating metal hydride formation involving large volume expansion in single- and polycrystals. As an example, we consider δ-hydride formation in α-zirconium (Zr), which involves both displacive crystallographic structural change and hydrogen diffusion process. Thermodynamic Gibbs energy functions are extracted from the available thermodynamic database based on the sublattice model for the interstitial solid solutions. Solute-grain boundary interactions and inhomogeneous elasticity of polycrystals are taken into consideration within the context of diffuse-interface description. The stress-free transformation strains of multiple variants for hcp -Zr (α) to fcc -hydride (δ) transformation are derived based on the well-established orientation relationship between the α and δ phases as well as the corresponding temperature-dependent lattice parameters. In particular, to account for the large volume expansion, we introduced the mixed interfacial coherency concept between those phases—basal planes are coherent and prismatic planes are semi-coherent in computing the strain energy contribution to the thermodynamics. We analyzed the morphological characteristics of hydrides involving multiple structural variants and their interactions with grain boundaries. Moreover, our simulation study allows for the exploration of the possible hydride re-orientation mechanisms when precipitating under applied tensile load, taking into account the variation in the interfacial coherency between hydrides and matrix, their elastic interactions with the applied stress, as well as their morphology-dependent interactions with grain boundaries. Here, the phase-field model presented here is generally applicable to hydride formation in any binary metal–hydrogen systems.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Convenient Confinement: Interplay of Solution Conditions and Graphene Oxide Film Structure on Rare Earth Separations

Graphene oxide (GO) membranes are excellent candidates for a range of separation applications, including rare earth segregation and radionuclide decontamination. Understanding nanoscale water and ion behavior near interfacial GO is critical for groundbreaking membrane advances, including improved selectivity and permeability. Here, we experimentally examine the impact of solution conditions on water and lanthanide interactions with interfacial GO films and connect these results to GO membrane performance. The investigation of the confined films at the air–water interface with a combination of surface-specific spectroscopy and X-ray scattering techniques allows us to understand water and ion behaviors separately. Sum frequency generation spectroscopy reveals a dramatic change in interfacial water organization because of graphene oxide film deprotonation. Interfacial X-ray fluorescence measurements show a 17× increase in adsorbed lanthanide to the GO film from subphase pH 3 to pH 9. Liquid surface X-ray reflectivity data show an additional 2.7 $e^–$ per Å 2 for GO films at pH 9 versus pH 3 as well. These results are connected to GO membrane performance, which show increased selectivity and decreased flux for membranes filtering pH 9 solutions. We posit insoluble lanthanide hydroxides form at higher pHs. Taken together, these results highlight the importance of interfacial experiments on model GO systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Chromium versus Aluminum: Impact of Nickel Alloy Composition and Interfacial Kinetics on High-Temperature Passivating Oxide Formation

High-temperature corrosion resistance depends critically on the formation of a passivating surface oxide, which is highly sensitive to alloy composition and structure. Such details often elude experimental investigation, and simplified analytical models fail to provide a truly chemical view of passivating oxide evolution. Here, we explicitly compare the fundamental chemistry of Cr and Al as prototypical passivating elements in Ni alloys by directly simulating competing reaction and diffusion processes within the oxide film using kinetic Monte Carlo and density functional theory. We find that the origin and expression of passivating behavior during early-stage thermal oxidation are qualitatively different between the two alloy systems. Ni–Cr alloys feature a sudden onset of passivation associated with a sharp phase transition upon Cr enrichment that directly couples oxidation kinetics to phase transformation behavior. In contrast, Ni–Al alloys display more continuous oxide phase variation with Al enrichment, ultimately resulting in a lower composition threshold for passivation and a thinner passivating layer. In addition, we elucidate the nonobvious role of metal exchange within the alloy near the oxide boundary, which fundamentally alters film composition and passivating behavior. Furthermore, our results have key implications for engineering improved corrosion-resistant alloys, both in terms of compositional variation and processing.

Alloys↗

DOE OSTI2019

Surface Modification for Suppressing Interfacial Parasitic Reactions of a Nickel-Rich Lithium-Ion Cathode

Ni-rich lithium nickel manganese cobalt oxides (Li-Ni x Mn y Co 1-x-y O 2 , x >= 0.5, NMCs) are high-capacity cathode materials for Li-ion batteries, but they exhibit limited cycling stability under high cutoff potentials. Various aspects, including transition metal dissolution, structural disordering, particle cracking, surface film thickening, etc., have already been investigated in terms of their performance degradation in the battery research community. Interestingly, these phenomena were primarily observed at the surface layer of the cathode material, implying that they may also be facilitated by some interfacial parasitic reactions between the delithiated NMC electrode and the non-aqueous electrolyte. Here in this study, LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC 622) electrodes chemically modified with TiO 2 via atomic layer deposition were used as a model system to demonstrate the criticalness of the interfacial parasitic reactions. The suppression of the interfacial parasitic reactions effectively reduced. the hike of the cathodic surface film resistance, decreased the level of dissolution of transition metals, decreased the level of particle fragmentation, and mitigated the cation mixing of NMC 622. Finally, all of these results demonstrated that careful design of the interfacial layer by surface modifications is a key approach for improving the durability of Ni-rich NMCs under high-voltage cycling.

25 ENERGY STORAGE↗

DOE OSTI2022

Emergent Magnetic States and Tunable Exchange Bias at 3d Nitride Heterointerfaces

Abstract Interfacial magnetism stimulates the discovery of giant magnetoresistance (MR) and spin–orbital coupling across the heterointerfaces, facilitating the intimate correlation between spin transport and complex magnetic structures. Over decades, functional heterointerfaces composed of nitrides have seldom been explored due to the difficulty in synthesizing high‐quality nitride films with correct compositions. Here, the fabrication of single‐crystalline ferromagnetic Fe 3 N thin films with precisely controlled thicknesses is reported. As film thickness decreases, the magnetization dramatically deteriorates, and the electronic state changes from metallic to insulating. Strikingly, the high‐temperature ferromagnetism is maintained in a Fe 3 N layer with a thickness down to 2 u.c. (≈8 Å). The MR exhibits a strong in‐plane anisotropy; meanwhile, the anomalous Hall resistivity reverses its sign when the Fe 3 N layer thickness exceeds 5 u.c. Furthermore, a sizable exchange bias is observed at the interfaces between a ferromagnetic Fe 3 N and an antiferromagnetic CrN. The exchange bias field and saturation moment strongly depend on the controllable bending curvature using the cylinder diameter engineering technique, implying the tunable magnetic states under lattice deformation. This work provides a guideline for exploring functional nitride films and applying their interfacial phenomena for innovative perspectives toward practical applications.

Jin, Qiao↗

DOE OSTI2018

A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles

We describe a bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles. In this method, we apply a many-body scaling function (in similar manner as in the environment-modified total energy based tight-binding method) to the DFT-derived diatomic AO interaction potentials (like in the conventional orbital-based density-functional tight binding approach) strictly according to atomic valences acquired naturally in a bulk structure. This modification, (a) facilitates all atom orbital-based electronic structure calculations of charge carrier dynamics in nanoscale structures with a molecular acceptor, and (b) allows to closely match high-level density functional calculation data (previously adjusted to the available experimental findings) for bulk structures. To advance practical application of the BA-LCAO approach we parameterize the Hamiltonian of wurtzite CdSe by fitting its band structure to a high-level DFT reference, corrected for experimentally measured band edges. Here, unlike in conventional DFTB approach, we: (1) use hydrogen-like AOs for the basis as exact atomic eigenfunctions, while orbital energies of which are taken from experimentally measured ionization potentials, and (2) parameterize the many-body scaling functions rather than the atomic wavefunctions. Development of this approach and parameters is guided by our aim to devise a method capable of simultaneously treating the problems of (i) interfacial electron/hole transfer between finite, variable size nanoparticles and electron scavenging molecules, and (ii) high-energy electronic transitions (Auger transitions) that mediate multi-exciton decay in quantum dots. Electronic structure results are described for CdSe quantum dots of various sizes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Identifying Dense NiSe 2 /CoSe 2 Heterointerfaces Coupled with Surface High-Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

Constructing heterostructures with abundant interfaces is essential for integrating the multiple functionalities in single entities. Herein, the synthesis of NiSe 2 /CoSe 2 heterostructures with different interfacial densities via an innovative strategy of successive ion injection is reported. The resulting hybrid electrocatalyst with dense heterointerfaces exhibits superior electrocatalytic properties in an alkaline electrolyte, superior to other benchmarks and precious metal catalysts. Advanced synchrotron techniques, post structural characterizations, and density functional theory (DFT) simulations reveal that the introduction of atomic-level interfaces can lower the oxidation overpotential of bimetallic Ni and Co active sites (whereas Ni$^{2+}$ can be more easily activated than Co$^{2+}$) and induce the electronic interaction between the core selenides and surface in situ generated oxides/hydroxides, which play a critical role in synergistically reducing energetic barriers and accelerating reaction kinetics for catalyzing the oxygen evolution. Hence, the heterointerface structure facilitates the catalytic performance enhancement via increasing the intrinsic reactivity of metallic atoms and enhancing the synergistic effect between the inner selenides and surface oxidation species. This work not only complements the understanding on the origins of the activity of electrocatalysts based on metal selenides, but also sheds light on further surface and interfacial engineering of advanced hybrid materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Elucidating the Role of Hydrogen at c‐In 2 O 3 /a‐In 2 O 3− x Interface

Ab initio molecular dynamics simulations and hybrid functional electronic structure calculations are employed to determine the formation, the structural and electronic properties, and the dynamics of covalent (In—OH) and ionic (In—H—In) hydrogen defects at crystalline-In 2 O 3 /amorphous-In 2 O 3−x interface. This comprehensive computational study considers (i) various interstitial and substitutional hydrogen site locations within the crystalline, amorphous, and interfacial regions; (ii) several oxygen-to-hydrogen ratios; and (iii) possible defect charged states. The results reveal hydrogen's inability to fully passivate the undercoordinated under-shared in atoms in amorphous highly substoichiometric oxide, giving rise to the formation of deep electron traps even in net-charge neutral structures. These trap defects are found to be sensitive to photoexcitation, in contrast to In—OH with H's electronic states located below the valence band and to In—H—In, where H is found to maintain its charge state upon illumination. Nevertheless, H plays a critical role in photoinduced conductivity and its relaxation by promoting In—O coordination transformations at the interfacial region, including deterioration of the crystalline layer. Finally, the results help identify mobile H species and metastable H defect complexes (such as In—H—H—In, In—OH–H—In, and In—OH–O—In) that are responsible for long relaxation times of the conductivity decay.

H defects↗