Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “interfaces”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Depth-Resolved Modulation of Metal-Oxygen Hybridization and Orbital Polarization across Correlated Oxide Interfaces

Interface-induced modifications of the electronic, magnetic, and lattice degrees of freedom drive an array of novel physical properties in oxide heterostructures. Here, large changes in metal–oxygen band hybridization, as measured in the oxygen ligand hole density, are induced as a result of interfacing two isovalent correlated oxides. Using resonant X-ray reflectivity, a superlattice of SrFeO 3 and CaFeO 3 is shown to exhibit an electronic character that spatially evolves from strongly O-like in SrFeO 3 to strongly Fe-like in CaFeO 3 . This alternating degree of Fe electronic character is correlated with a modulation of an Fe 3d orbital polarization, giving rise to an orbital superstructure. At the SrFeO 3 /CaFeO 3 interfaces, the ligand hole density and orbital polarization reconstruct in a single unit cell of CaFeO 3 , demonstrating how the mismatch in these electronic parameters is accommodated at the interface. These results provide new insight into how the orbital character of electrons is altered by correlated oxide interfaces and lays out a broadly applicable approach for depth-resolving band hybridization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Chemical Design of Organic Interface Modifiers for Highly Efficient and Stable Perovskite Solar Cells

Perovskite solar cells (PSCs) have demonstrated rapid progress in their power conversion efficiencies (PCEs) - from 3.8% in 2009 to 25.7% in 2022 - and they have received considerable attention as a promising future photovoltaic (PV) technology. However, the operational stability of PSCs is still inadequate to satisfy the standards for commercial applications. Interface engineering has become one of the most important strategies to push PSCs' efficiency and stability for practical use. Among the various interface engineering approaches, organic interface modifiers (OIMs) have been frequently used by the PSC field to address the issues limiting PSC stability at high efficiency levels. In this perspective, the chemical structures of state-of-the-art OIMs are discussed, and their characteristics are reviewed, as well as the impact on device performance associated with key device interfaces (e.g., metal oxide/perovskite and organic transport layer/perovskite interfaces) from a chemical and materials engineering point of view is discussed. Finally, design considerations and the authors' perspective are discussed, on the basis of representative literature examples, for building new, customized organic OIMs to further improve PSC efficiency and stability toward commercialization.

14 SOLAR ENERGY↗
DOE OSTI2021

Design and Realization of Ohmic and Schottky Interfaces for Oxide Electronics

Understanding band alignment and charge transfer at complex oxide interfaces is critical to tailoring and utilizing their diverse functionality. Toward this goal, both Ohmic- and Schottky-like charge transfers at oxide/oxide semiconductor/metal interfaces are designed and experimentally validated. A method for predicting band alignment and charge transfer in ABO 3 perovskites is utilized, where previously established rules for simple semiconductors fail. The prototypical systems chosen are the rare class of oxide metals, SrBO 3 with B = V–Ta, when interfaced with the multifaceted semiconducting oxide, SrTiO 3 . For B = Nb and Ta, it is confirmed that a large accumulation of charge occurs in SrTiO 3 due to the higher energy Nb and Ta states relative to Ti. Furthermore, this gives rise to a high mobility metallic interface, which is an ideal epitaxial oxide/oxide Ohmic contact. On the contrary, for B = V, there is no charge transfer into the SrTiO 3 interface, which serves as a highly conductive epitaxial gate metal. Going beyond these specific cases, this work opens the door to integrating the vast phenomena of ABO 3 perovskites into a wide range of practical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding the Effects of Inhomogeneities at the Back Interface of CdTe‐Based Solar Cells Using 2D Modeling

One-dimensional modeling cannot capture lateral inhomogeneities in CdTe-based devices. Here, we use 2D modeling to investigate the role of varying energetics at the back interface. We consider improvements in the back interface layer (BIL) through either reducing back surface recombination velocity (BSRV) or decreasing the downward band bending near the back interface. We show that when the BSRV is reduced, but strong downward band bending remains, there is no change in the device performance until the BSRV of 90% of the back interface is improved by the BIL. On the other hand, any coverage with a BIL that improves band bending results in device improvements. We use band bending, back interface recombination current densities, and voltage dependent current flow through the device to understand these improvements. The modeling shows that lateral flow of carriers greatly affects device performance, which is not captured in parallel diode modeling, and demonstrates improved understanding with 2D modeling.

2D modelling↗
DOE OSTI2019

Characteristics of Bi-metallic Interfaces Formed During Direct Energy Deposition Additive Manufacturing Processing

Various additive manufacturing processes are being evaluated to reduce the time and cost for fabrication of low volume, complex, and multifunctional assemblies. This study evaluated two direct energy deposition processes for the fabrication of large bi-metallic structures. The materials evaluated were Inconel 625 and copper alloy C18150, which are used in various high heat flux applications. Inconel was deposited onto the C18150 substrate using blown powder and wire-fed processes. Complete bonding was obtained in both processes and the resulting interfaces were evaluated using microscopy and indentation testing. Differences were observed in the interface region suggesting the kinetic energy of the blown powder process resulted in more residual stress at the interface, promoting recrystallization and enhanced diffusion. This created a broader interface in the blown powder specimens compared to a narrower mechanically mixed interface with the wire-fed process.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transmission electron microscopy of the rapid solidification microstructure evolution and solidification interface velocity determination in hypereutectic Al-20at.%Cu after laser melting

The evolution of rapid solidification (RS) microstructure and solidification interface velocity has been studied experimentally by in-situ transmission electron microscopy and postmortem characterization for hypereutectic Al-20at.%Cu (37 wt.%Cu) after laser melting. Four morphologically distinct regions formed via growth modes changing from θ-Al 2 Cu phase dendrites to eutectic cell growth, possibly α-Al dendrite growth (α-cell), banded growth, and α-Al plane front growth. Tendency for faceting and low capacity for solute trapping limited the θ-phase dendrite growth to solidification interface velocity v < 0.07 m/s. Consequently, formation of pro-eutectic micro-constituent was suppressed, and RS microstructure formation was dominated by eutectic, α-cell, and banded morphology grains for the Al-20at.%Cu alloy. Eutectic growth operated for interface velocity of 0.1 m/s ≤ v < 0.3 m/s, with a transition from regular lamellar, 2-λ and 1-λ mode to a dense irregular morphology dominated by α-phase at v = 0.3 m/s. Interface temperature calculations indicated feasibility of α-cell growth mode for 0.3 m/s ≤ v < 0.7 m/s. Banded growth occurred for 0.7 m/s ≤ v < 1.3 m/s. Plane front α-phase growth was evident for interface velocities v ≥ 1.3 m/s. Previous work on rapid solidification microstructure development in hypereutectic Al-Cu alloys reported a regime of α-cell growth subsequently to eutectic and prior to transition to banded growth for Al-19at.%Cu (36 wt.%Cu), while for Al-22at.%Cu (40 wt.%Cu) eutectic growth transitioned directly to α-plane front growth without emergence of a banded regime. Finally, based on the current study the disappearance of the banded growth regime occurs for a composition larger than 20at.%Cu.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Creep and failure at metal-oxide interfaces

Small-scale bicrystal creep experiments were performed on contacts formed via in situ high-temperature diffusion bonding of metal-oxide interfaces including Ag-ZrO 2 , Pd-ZrO 2 , Pt-ZrO 2 , and Ag-high entropy oxide. This work characterizes deformation and failure at metal-oxide interfaces during mechanical loading. Interfacial sliding can be activated easily, while tensile interfacial creep was not observed at any condition of stress or temperature measured. Plastic strain, instead, localizes within the metal under tensile loading. A variety of mechanisms for plastic strain occur in the metal including lattice dislocation-mediated plasticity, twinning, low-angle grain boundary formation, and low-angle grain boundary creep. Surface and low-angle grain boundary diffusion occur under conditions where no metal-oxide tensile creep is observed, highlighting the significant differences in their interfacial mechanical response. High-temperature interfacial failure occurs when the mean curvature at the contact neck is approximately zero and the applied stresses comparable to brittle fracture stresses. The brittle fracture stresses were measured to be σ ƒ = 180 ± 90 MPa at the Ag-ZrO 2 interface at 225 °C, σ ƒ = 460 ± 160 MPa at the Pd-ZrO 2 interface at 680 °C, and σ ƒ = 640 ± 440 MPa at the Pt-ZrO 2 interface at 1010 °C.

Creep↗
DOE OSTI2026

Lattice-scale variations in viscosity are correlated with solution structure at mineral-water interfaces

At solid-liquid interfaces, the viscosity increases markedly from the bulk due to the collective interactions of ions and water molecules, influencing phenomena relevant to nanofluidics, colloidal dynamics, and electrochemistry. Here, in this study, we investigated dissipative forces at the boehmite-water interface using 3D atomic force microscopy. We observed an increase in interfacial solution viscosity, η, by 10-100-fold as the nanoprobe approached the surface in normal direction, with up to four oscillatory features showing average peaks of η/η bulk = 44-71. Moreover, the viscosity showed sub-nanometer variations within 0.5 nm from the interface, templated by the underlying crystal lattice and correlated with the interfacial solution structure. Beyond a near-wall region of approximately 1.2 nm, the dissipative response was comparable to that in bulk solution. Molecular dynamics simulations, along with statistical mechanical analyses, provided details on hydrodynamic structures near the interface. Specifically, the lattice-dependent dissipative responses are correlated with extensive hydrogen bonding by interfacial water molecules, which increased friction, particularly along the [001] direction. These results demonstrate how solution viscosity at mineral-water interfaces is anisotropic and correlated with the local solution structure, providing insights into the dynamics of nanocrystal attachment.

Viscosity↗
DOE OSTI2020

An arbitrarily high-order three-dimensional Cartesian-grid method for reconstructing interfaces from volume fraction fields

Here Tthis work describes a newly developed, arbitrarily high-order Cartesian-grid method for reconstructing material interfaces from a volume fraction field. The method begins by identifying all of the grid cells in the volume fraction field that are intersected by the interface and need to be approximated by the reconstruction scheme. Finite-differences are used to calculate the gradient of the volume fraction field and provide an estimate of the surface normal in all of the interfacial grid cells. Groups of connected grid cells are then identified which all have the same dominant component of the normal vector. This grouping by orientation determines the proper dependent variable to use in the surface reconstruction (e.g. for a 2D curve, this step determines if the surface will be approximated by a function of x or y). A cumulative integral over the surface is constructed and fit using b-splines for two-dimensional problems or tensor-product b-splines for three-dimensional problems. This construction allows for the interface to be recovered through application of the second fundamental theorem of calculus. Fitting the cumulative integral with $\mathscr{N}$ th-order b-splines (or tensor-product b-splines) yields an ($\mathscr{N}$-1) th-order convergence rate of the interface shape. Differentiation of the b-spline interface function(s) allows for the high-order approximation of the normal vector and curvature to be obtained directly anywhere along b-spline. Together, the proposed reconstruction technique can achieve arbitrarily high mesh convergence rates. Validation tests are presented with mesh convergence rates ranging from fourth- to tenth-order.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Sharp front tracking with geometric interface reconstruction

Here, this paper presents a novel sharp front-tracking method designed to address limitations in classical front-tracking approaches, specifically their reliance on smooth interpolation kernels and extended stencils for coupling the front and fluid mesh. In contrast, the proposed method employs exclusively sharp, localized interpolation and spreading kernels, restricting the coupling to the interfacial fluid cells–those containing the interface/front. This localized coupling is achieved by integrating a divergence-preserving velocity interpolation method with a piecewise parabolic interface calculation (PPIC) and a polyhedron intersection algorithm to compute the indicator function and local interface curvature. Surface tension is computed using the Continuum Surface Force (CSF) method, maintaining consistency with the sharp representation. Additionally, we propose an efficient local roughness smoothing implementation to account for surface mesh undulations, which is easily applicable to any triangulated surface mesh. Building on our previous work, the primary innovation of this study lies in the localization of the coupling for both the indicator function and surface tension calculations. By reducing the interface thickness on the fluid mesh to a single cell, as opposed to the 4–5 cell spans typical in classical methods, the proposed sharp front-tracking method achieves a highly localized and accurate representation of the interface. This sharper representation mitigates parasitic currents and improves force balancing, making it particularly suitable for scenarios where the interface plays a critical role, such as microfluidics, fluid-fluid interactions, and fluid-structure interactions. The proposed method is comprehensively validated and tested on canonical interfacial flow problems, including stationary and translating Laplace equilibria, oscillating droplets, and rising bubbles. The presented results demonstrate that the sharp front-tracking method significantly outperforms the classical approach in terms of accuracy, stability, and computational efficiency. Notably, parasitic currents are reduced by approximately two orders of magnitude and stable results are obtained for parameter ranges where classical front tracking fails to converge.

42 ENGINEERING↗
DOE OSTI2026

A fourth order sharp immersed method for the incompressible Navier-Stokes equations with stationary and moving boundaries and interfaces

We propose a fourth order Navier-Stokes solver based on the immersed interface method (IIM), for flow problems with stationary and one-way coupled moving boundaries and interfaces. Our algorithm employs a Runge-Kutta-based projection method that maintains high-order temporal accuracy in both velocity and pressure for steady and unsteady velocity boundary conditions. Fourth order spatial accuracy is achieved through a novel fifth order IIM discretization scheme for the advection term, as well as existing high-order interface-corrected finite difference schemes for the other differential operators. Using a set of manufactured flow problems with stationary and moving boundaries, we demonstrate fourth order convergence of velocity and pressure in the infinity norm, both inside the domain and on the immersed boundaries. The solver’s performance is further validated through a range of practical flow simulations, highlighting its efficiency over a second order scheme. Finally, we showcase the ability of our immersed discretization scheme to handle interface-coupled multiphysics problems by solving a conjugate heat transfer problem with multiple immersed solids. Overall, the proposed approach robustly combines the efficiency of high order discretization schemes with the flexibility of immersed discretizations for flow problems with complex, moving boundaries and interfaces.

42 ENGINEERING↗
DOE OSTI2024

Thermal stability of 3D interface Cu/Nb nanolaminates

Nanocrystalline alloys are promising structural materials yet lack thermal stability in many cases. Recent work shows that interface structure has an outsize effect on the thermal behavior of nanostructured alloys. Here, this work focuses on the role of controlled heterophase interface structure in the thermal evolution of model Cu/Nb nanolaminates. We introduce 3D interfaces containing nanoscale heterogeneities in all spatial dimensions between Cu and Nb, forming 3D Cu/Nb. TEM, nanoindentation, and DSC are used in tandem to establish thermal stability and to identify shifts in microstructure as a function of static annealing temperature. 3D interfaces are shown to survive annealing to 300 °C for 1 hr., while 3D Cu/Nb microstructure evolves to form low-density and voided regions correlating to the onset of layer pinch-off between 500 and 600 °C annealing temperatures. A diffusivity- and vacancy energetics-based mechanism is developed to explain void formation driven by 3D interface degradation at elevated temperature.

3D interfaces↗
DOE OSTI2022

Effects of Absorber Near-Interface Compensation on Cd(Se,Te) Solar Cell Performance

Arsenic (As) has been shown to be an effective p-type dopant for CdTe, although high performance in As-doped devices remains difficult to achieve. Arsenic is prone to self-compensation in CdTe, as evidenced by the accumulation of dopant atoms in CdTe/Cd(Se,Te) near the interface with MgxZn1-xO (MZO). In this study, we use SCAPS 1D modeling software to investigate the effect of near-interface compensation, helping elucidate loss pathways in present-day As-doped devices and informing future growth directions. We consider three possible results of As accumulation: shallow donors, deep recombination centers, and a thin layer of excess acceptor accumulation. The reduction in near-interface carrier concentration caused by shallow donors is shown to improve open-circuit voltages (VOC), whereas deep levels are detrimental to all performance parameters. The thin charge layer affects capacitance-voltage (CV) measurements by reducing the depletion width while maintaining the same carrier concentration, replicating CV behavior that has been observed in actual devices. These results illustrate the importance of monitoring dopant accumulation within 100 nm of the interface, and suggest that reducing or eliminating the As concentration in this region would be beneficial. An undoped Cd(Se,Te) layer at the interface is suggested as a possible device structure to boost performance.

absorber↗
DOE OSTI2025

Interface Nucleus Templating of Modular Intermetallic Morphologies: Chemical Pressure Complementarity, Columnar Domains, and Complex Disorder in Y 13 Ag 42.7 Zn 29.7

One element of the diversity of intermetallic phases is the formation of complex structures from the assembly of fragments of simpler structures. Recently, we devised the Interface Nuclear Approach as a model for understanding such modular arrangements, in which the intergrowth of different structures is driven by chemical pressure (CP) relief at shared motifs at the domain interfaces, referred to as interface nuclei. In this Article, we present the synthesis, crystal structure, and CP analysis of a new compound that expands on this theme, Y 13 Ag 42.7 Zn 29.7 . Its hexagonal structure contains interpenetrating domains based on the CaPd 5+x and EuMg 5 types. The CaPd 5+x -based regions are reminiscent of the lamellar intergrowth structures previously observed in the Y−Ag−Zn system. In Y 13 Ag 42.7 Zn 29.7 , however, the domains have a different morphology, forming columns that adopt a hexagonal rod-packing. The geometrical features of the remaining spaces are assigned, using the program GrowDomain, to the cores of trigonal units of the EuMg 5 type, while layers of disordered atoms occur at heights along z where the parent structures are mismatched. At the CaPd 5+x -type/EuMg 5 -type interfaces, simple interface nucleus motifs with strong CP-complementarity can be identified, while their distribution within the parent structures supports the notion of templated architectures in modular intermetallics.

Chemical structure↗
DOE OSTI2023

Tracking Molecular Transport Across Oil/Aqueous Interfaces: Insight into “Antagonistic” Binding in Solvent Extraction

Liquid/liquid (L/L) interfaces play a key, yet poorly understood, role in a range of complex chemical phenomena where time-evolving interfacial structures and transient supramolecular assemblies act as gatekeepers to function. Here, for this study, we employ surface-specific vibrational sum frequency generation combined with neutron and X-ray scattering methods to track the transport of dioctyl phosphoric acid (DOP) and di-(2-ethylhexyl) phosphoric acid (DEHPA) ligands used in solvent extraction at buried oil/aqueous interfaces away from equilibrium. Our results show evidence for a dynamic interfacial restructuring at low ligand concentrations in contrast to expectation. These time-varying interfaces arise from the transport of sparingly soluble interfacial ligands into the neighboring aqueous phase. These results support a proposed “antagonistic” role of ligand complexation in the aqueous phase that could serve as a holdback mechanism in kinetic liquid extractions. These findings provide new insights into interfacially controlled chemical transport at L/L interfaces and how these interfaces vary chemically, structurally, and temporally in a concentration-dependent manner and present potential avenues to design selective kinetic separations.

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

The Unexpected Role of Cations in the Self-Assembly of Positively Charged Amphiphiles at Liquid/Liquid Interfaces

Conventional wisdom suggests that cations play a minimal role in the assembly of cationic amphiphiles. Here, we show that at liquid/liquid (L/L) interfaces, specific cation effects can modulate the assemblies of hydrophobic tails in an oil phase despite being attached to cationic headgroups in the aqueous phase. In this work, we used oligo-dimethylsiloxane (ODMS) methyl imidazolium amphiphiles to identify these specific interactions at hexadecane/aqueous interfaces. Small cations, such as Li + , bind to the O atoms in the ODMS tail and pin it to the interface, thereby imposing a kinked conformation-as evidenced by vibrational sum frequency generation spectroscopy and molecular dynamics simulations. While larger Cs + ions more readily partition to the interface, they do not form analogous complexes. Our data not only point to ways for controlling amphiphile structure at L/L interfaces but also suggest a means for the separation of Li + , or related applications, in soft-matter electronics.

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

Single-Atom Doping at the Molecule–Metal Interface: How Rh Affects Surface Explosion Kinetics

Controlling chemical reactions at interfaces is central to many fields, including atmospheric, environmental, and biological chemistry as well as catalysis and corrosion. We performed a fundamental study of how catalytically active Rh atoms placed at and above a molecule-metal interface influence the surface reaction kinetics of tartaric acid (TA) decomposition. Specifically, TA decomposition on Cu(100) exhibits autocatalytic decomposition kinetics involving a slow initiation step followed by fast decomposition of the molecular layer. These so-called “surface explosions” are extremely sensitive to initial conditions, making it fundamentally interesting to study how the placement of reactive atoms affects the reaction rate. Temperature-programmed reaction (TPR) experiments reveal that Rh atoms embedded in the Cu(100) surface beneath TA (TA/Rh/Cu) or atop the TA layer (Rh/TA/Cu) reduce the decomposition temperature and modify the reaction rate constants. Isothermal TPR analysis reveals that Rh enhances both the initiation rate constant, k i , and the explosion rate constant, k e , facilitating explosive decomposition at lower temperatures. This result provides evidence that both the initiation and explosion steps occur at the metal-molecule interface and are accelerated by the presence of Rh at this interface. This study illustrates how small amounts of reactive elements may be used to control nonlinear kinetic processes at interfaces.

desorption↗
DOE OSTI2025

Charge Separation at Organic Interfaces with Near-Zero Energy Offset: A Step toward Designing Inorganic-like Organic Semiconductors

For organic semiconductors, it is often presumed that an energy level offset at the donor–acceptor (D-A) interface is required to provide the driving force for charge separation (CS). This energy level offset unavoidably leads to a voltage loss in organic photovoltaics. In this work, by using zinc phthalocyanine (ZnPc) and fluorinated zinc phthalocyanine (F 4 ZnPc) as a model D/A interface, we found that spontaneous CS, with an enthalpy increase of ∼0.3–0.4 eV, can occur even with an interfacial energy offset as small as ∼0.1 eV. This enthalpy-increase CS process is driven by entropy. The entropic driving force can be enhanced by two factors: (1) a point-like spatial contact between the delocalized electron and hole wave function in the charge transfer exciton; (2) a small band bending near the interface originating from long-range electrostatic interaction. Our work demonstrates that effective CS can occur at interfaces with a near-zero energy level offset, which means that the energy loss at the D/A interface can be avoided.

36 MATERIALS SCIENCE↗