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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Characterization of the reaction products and precipitates at the interface of carbon fiber reinforced magnesium–gadolinium composite

In the present work, carbon fiber reinforced magnesium-gadolinium composite was fabricated by pressure infiltration method. The phase composition, micro-morphology, and crystal structure of reaction products and precipitates at the interface of the composite were investigated. Scanning electron microscopy and energy dispersive spectroscopy analysis revealed the segregation of gadolinium element at the interface between carbon fiber and matrix alloy. It was shown that block-shaped Gd4C5, GdC2 and nano-sized Gd2O3 were formed at the interface during the fabrication process due to the interfacial reaction. Furthermore, magnesium-gadolinium precipitates including needle-like Mg5Gd (or Mg24Gd5) and thin plate-shaped long period stacking-ordered phase, were also observed at the interface and in the matrix near the interface. The interfacial microstructure and bonding mode were influenced by these interfacial products, which were beneficial for the improvement of the interfacial bonding strength. - Highlights: • Gadolinium element segregated on the surface of carbon fibers. • Block-shaped Gd{sub 4}C{sub 5} and GdC{sub 2} were formed at the interface via chemical reaction. • Gadolinium and oxygen reacted at the interface and formed nano-scaled Gd{sub 2}O{sub 3}. • The precipitates formed in the interface were identified to be Mg{sub 5}Gd (or Mg{sub 24}Gd{sub 5}) and plate-shaped long period stacking-ordered phase.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic after dynamic plastic compression

For this research, Split-Hopkinson pressure bar dynamic compression experiments were conducted to determine the defect/interface interaction dependence on interface type, bilayer thickness and interface orientation with respect to the loading direction in the Ag-Cu eutectic system. Specifically, the deformation microstructure in alloys with either a cube-on-cube orientation relationship with {111} Ag ||{111} Cu interface habit planes or a twin orientation relationship with {$\overline{3}13$} Ag ||{$\overline{1}12$} Cu interface habit planes and with bilayer thicknesses of 500 nm, 1.1 µm and 2.2 µm were probed using TEM. The deformation was carried by dislocation slip and in certain conditions, deformation twinning. The twinning response was dependent on loading orientation with respect to the interface plane, bilayer thickness, and interface type. Twinning was only observed when loading at orientations away from the growth direction and decreased in prevalence with decreasing bilayer thickness. Twinning in Cu was dependent on twinning partial dislocations being transmitted from Ag, which only occurred for cube-on-cube interfaces. Lastly, dislocation slip and deformation twin transfer across the interfaces is discussed in terms of the slip transfer conditions developed for grain boundaries in FCC alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Halide Perovskites: Is It All about the Interfaces?

Design and modification of interfaces, always a critical issue for semiconductor devices, has become a primary tool to harness the full potential of halide perovskite (HaP)-based optoelectronics, including photovoltaics and light-emitting diodes. In particular, the outstanding improvements in HaP solar cell performance and stability can be primarily ascribed to a careful choice of the interfacial layout in the layer stack. In this review, we describe the unique challenges and opportunities of these approaches (section 1). For this purpose, we first elucidate the basic physical and chemical properties of the exposed HaP thin film and crystal surfaces, including topics such as surface termination, surface reactivity, and electronic structure (section 2). This is followed by discussing experimental results on the energetic alignment processes at the interfaces between the HaP and transport and buffer layers. This section includes understandings reached as well as commonly proposed and applied models, especially the often-questionable validity of vacuum level alignment, the importance of interface dipoles, and band bending as the result of interface formation (section 3). We follow this by elaborating on the impact of the interface formation on device performance, considering effects such as chemical reactions and surface passivation on interface energetics and stability. On the basis of these concepts, we propose a roadmap for the next steps in interfacial design for HaP semiconductors (section 4), emphasizing the importance of achieving control over the interface energetics and chemistry (i.e., reactivity) to allow predictive power for tailored interface optimization.

14 SOLAR ENERGY↗
DOE OSTI2018

Following the Morphological Disruption by an Electrolyte of a Buried Interface

A challenge of broad interest in both materials science and biology is the study of interfaces that are buried within a structure, particularly multilayer structures. Despite the enormous costs of corrosion and many decades of corrosion research, details of the mechanisms of various sorts of corrosion are still not clear, in part due to the difficulty in interrogating the interface between the corroding metal and an organic coating, which is typically used to mitigate corrosion. Generally, the performance of such coatings is evaluated by visual inspection after exposure or by modeling impedance data, which is a process not straightforwardly connected to physical interface structures. "Rocking-curve" X-ray scattering measurements provide a means of probing such interfaces due to the ability of X-rays to penetrate materials. Here, variations in the morphology of an interface between a protective coating and a metal substrate due to exposure to an electrolyte are derived from analysis of rocking-curve data in conjunction with atomic force microscopy imaging of the outer coating surface. The interfaces of cross-linked epoxy coatings with aluminum are irreversibly changed after 12 h of contact between the electrolyte solution and the face of the coating. The character of this change varies with the molecule used to cross-link the coating. Since X-ray off-specular scattering is sensitive to changes on the nanometer scale, it is also able to register interface degradation on time scales shorter than those probed by many other techniques, potentially expediting the evaluation of coatings for protection against degradation of the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Misfit strain driven cation inter-diffusion across an epitaxial multiferroic thin film interface

Cation intermixing at functional oxide interfaces remains a highly controversial area directly relevant to interface-driven nanoelectronic device properties. Here, we systematically explore the cation intermixing in epitaxial (001) oriented multiferroic bismuth ferrite (BFO) grown on a (001) lanthanum aluminate (LAO) substrate. Aberration corrected dedicated scanning transmission electron microscopy and electron energy loss spectroscopy reveal that the interface is not chemically sharp, but with an intermixing of ∼2 nm. The driving force for this process is identified as misfit-driven elastic strain. Landau-Ginzburg-Devonshire-based phenomenological theory was combined with the Sheldon and Shenoy formula in order to understand the influence of boundary conditions and depolarizing fields arising from misfit strain between the LAO substrate and BFO film. The theory predicts the presence of a strong potential gradient at the interface, which decays on moving into the bulk of the film. This potential gradient is significant enough to drive the cation migration across the interface, thereby mitigating the misfit strain. Our results offer new insights on how chemical roughening at oxide interfaces can be effective in stabilizing the structural integrity of the interface without the need for misfit dislocations. These findings offer a general formalism for understanding cation intermixing at highly strained oxide interfaces that are used in nanoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Interface scattering in polycrystalline thermoelectrics

We study the effect of electron and phonon interface scattering on the thermoelectric properties of disordered, polycrystalline materials (with grain sizes larger than electron and phonons' mean free path). Interface scattering of electrons is treated with a Landauer approach, while that of phonons is treated with the diffuse mismatch model. The interface scattering is embedded within a diffusive model of bulk transport, and we show that, for randomly arranged interfaces, the overall system is well described by effective medium theory. Using bulk parameters similar to those of PbTe and a square barrier potential for the interface electron scattering, we identify the interface scattering parameters for which the figure of merit ZT is increased. We find the electronic scattering is generally detrimental due to a reduction in electrical conductivity; however, for sufficiently weak electronic interface scattering, ZT is enhanced due to phonon interface scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Energy minimization mechanisms of semi-coherent interfaces

In this article, we discussed energy minimization mechanisms of semi-coherent interfaces based on atomistic simulations and dislocation theory. For example, of (111) interfaces between two face centered cubic (FCC) crystals, interface comprises of two stable structures (normal FCC stacking structure and intrinsic stacking fault structure), misfit dislocations, and misfit dislocation intersections or nodes (corresponding to the high energy stacking fault (HESF) structure). According to atomistic simulations of four interfaces, we found that (1) greater spacing between misfit dislocations and/or larger slopes of generalized stacking fault energy at the stable interface structures leads to a narrower dislocation core and a higher state of coherency in the stable interfaces; (2) the HESF region is relaxed by the relative rotation and dilation/compression of the two crystals at the node. The crystal rotation is responsible for the spiral feature at the vicinity of a node and the dilation/compression is responsible for the creation of the free volume at a node; (3) the spiral feature is gradually frail and the free volume decreases with decreasing misfit dislocation spacing, which corresponds to an increase in lattice mismatch and/or a decrease in lattice rotation. Finally, the analysis method and energy minimization mechanisms explored in FCC (111) semi-coherent interfaces are also applicable for other semi-coherent interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effects of strain on effective work function for Ni/HfO{sub 2} interfaces

The effective work functions for Ni/HfO{sub 2} interfaces under two strain modes (uniaxial and triaxial strains) were studied by using first-principles methods based on density functional theory. The calculated results indicate that the effective work functions are strongly affected by the type of interface and the strain states (tensile and compressive strains). For the both above strain states, the changed value of the effective work functions linearly increases with increasing strain. Moreover, it is observed that for a certain strain, the variation of the effective work function for triaxial strain state is almost larger than that for uniaxial strain state. Finally, the electrons gas model, the interface dipole, and screening role of HfO{sub 2} were used to analyze and explain the strain and interface effects in metal-oxide interfaces. The evident difference between the effective work functions of Ni-Hf and Ni-O interfaces is found to be attributed to different metallic bondings and ionic bondings via the analysis of the charge density distributions. Our work strongly suggests that controlling the strain and interface structure is a promising way for modulating the work function of Ni/HfO{sub 2} interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Inherent point defects at the thermal higher-Miller index (211)Si/SiO{sub 2} interface

Electron spin resonance (ESR) studies were carried out on the higher-Miller index (211)Si/SiO{sub 2} interface thermally grown in the temperature range T{sub ox} = 400–1066 °C to assess interface quality in terms of inherently incorporated point defects. This reveals the presence predominantly of two species of a P{sub b}-type interface defect (interfacial Si dangling bond), which, based on pertinent ESR parameters, is typified as P{sub b0}{sup (211)} variant, close to the P{sub b0} center observed in standard (100)Si/SiO{sub 2}—known as utmost detrimental interface trap. T{sub ox} ≳ 750 °C is required to minimize the P{sub b0}{sup (211)} defect density (∼4.2 × 10{sup 12 }cm{sup −2}; optimized interface). The data clearly reflect the non-elemental nature of the (211)Si face as an average of (100) and (111) surfaces. It is found that in oxidizing (211)Si at T{sub ox} ≳ 750 °C, the optimum Si/SiO{sub 2} interface quality is retained for the two constituent low-index (100) and (111) faces separately, indicating firm anticipating power for higher-index Si/SiO{sub 2} interfaces in general. It implies that, as a whole, the quality of a thermal higher-index Si/SiO{sub 2} interface can never surmount that of the low-index (100)Si/SiO{sub 2} structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural and electronic properties of the transition layer at the SiO{sub 2}/4H-SiC interface

Using first-principles methods, we generate an amorphous SiO{sub 2}/4H-SiC interface with a transition layer. Based this interface model, we investigate the structural and electronic properties of the interfacial transition layer. The calculated Si 2p core-level shifts for this interface are comparable to the experimental data, indicating that various SiC{sub x}O{sub y} species should be present in this interface transition layer. The analysis of the electronic structures reveals that the tetrahedral SiC{sub x}O{sub y} structures cannot introduce any of the defect states at the interface. Interestingly, our transition layer also includes a C-C=C trimer and SiO{sub 5} configurations, which lead to the generation of interface states. The accurate positions of Kohn-Sham energy levels associated with these defects are further calculated within the hybrid functional scheme. The Kohn-Sham energy levels of the carbon trimer and SiO{sub 5} configurations are located near the conduction and valence band of bulk 4H-SiC, respectively. The result indicates that the carbon trimer occurred in the transition layer may be a possible origin of near interface traps. These findings provide novel insight into the structural and electronic properties of the realistic SiO{sub 2}/SiC interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Formation of strained interfaces in AlSb/InAs multilayers grown by molecular beam epitaxy for quantum cascade lasers

Structural and chemical properties of InAs/AlSb interfaces have been studied by transmission electron microscopy. InAs/AlSb multilayers were grown by molecular beam epitaxy with different growth sequences at interfaces. The out-of-plane strain, determined using high resolution microscopy and geometrical phase analysis, has been related to the chemical composition of the interfaces analyzed by high angle annular dark field imaging. Considering the local strain and chemistry, we estimated the interface composition and discussed the mechanisms of interface formation for the different growth sequences. In particular, we found that the formation of the tensile AlAs-type interface is spontaneously favored due to its high thermal stability compared to the InSb-type interface. We also showed that the interface composition could be tuned using an appropriate growth sequence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Band offsets and electronic structures of interface between In{sub 0.5}Ga{sub 0.5}As and InP

III–V semiconductor interfacing with high-κ gate oxide is crucial for the high mobility metal-oxide-semiconductor field transistor device. With density functional theory calculations, we explored the band offsets and electronic structures of the In{sub 0.5}Ga{sub 0.5}As/InP interfaces with various interfacial bondings. Among six different bonding interfaces, we found that P-In(Ga) bonding interface showed the highest stability. Local density of states calculations was adopted to calculate the band offsets. Except for the metallic interface, we noticed that neither valence band offset nor conduction band offset depended on the interfacial bondings. For the most stable P-In(Ga) interface, we did not observe any gap states. Furthermore, we explored the P-In(Ga) interfaces with interfacial P-As exchange defects, which slightly modified the interface stability and the band offsets but did not produce any gap states. These findings provide solid evidence that InP could serve as a promising interfacial passivation layer between III–V material and high-κ oxide in the application of high mobility devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre

We present a new version of the Ogre open source Python package with the capability to perform structure prediction of epitaxial inorganic interfaces by lattice and surface matching. In the lattice matching step, a scan over combinations of substrate and film Miller indices is performed to identify the domain-matched interfaces with the lowest mismatch. Subsequently, surface matching is conducted by Bayesian optimization to find the optimal interfacial distance and in-plane registry between the substrate and the film. For the objective function, a geometric score function is proposed based on the overlap and empty space between atomic spheres at the interface. The score function reproduces the results of density functional theory (DFT) at a fraction of the computational cost. The optimized interfaces are pre-ranked using a score function based on the similarity of the atomic environment at the interface to the bulk environment. Final ranking of the top candidate structures is performed with DFT. Ogre streamlines DFT calculations of interface energies and electronic properties by automating the construction of interface models. The application of Ogre is demonstrated for two interfaces of interest for quantum computing and spintronics, Al/InAs and Fe/InSb.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

TH-CD-201-01: BEST IN PHYSICS (THERAPY): Assessment of Thin-Film CdTe as An Effective Detector for Microdosimety at Gold-Tissue Interface

Purpose: Presence of interfaces between high and low atomic number materials, often encountered in diagnostic imaging and radiation therapy, leads to radiation dose perturbation. This phenomenon is characterized by a very narrow region of sharp dose enhancement at the interface. The rapid fall-off of the dose enhancement over a very short distance from the interface makes the experimental dosimetry nontrivial. We use an in-house-built inexpensive thin-film Cadmium Telluride (CdTe) photodetector to study this effect at the gold-tissue interface and verify our experimental results with Monte Carlo (MC) modeling. Methods: Three micron thick CdTe photodetectors were fabricated in our lab. One, ten or one hundred micron thick gold foils placed in a tissue-equivalent-phantom were irradiated with a clinical Ir-192 high dose rate source and current measured with a CdTe detector in each case was compared against the current measured for all uniform tissue-equivalent phantom. Percentage signal enhancement (PSE) due to each gold foil was compared against MC modeled percentage dose enhancement (PDE), obtained from the geometry mimicking the experimental setup. Results: The experiment based PSEs due to 1, 10, and 100 micron thick gold foils at the closest measured distance of measurement (12.5 micron) from the interface were 42.6 ± 10.8, 137.0 ± 11.9 and 203.0 ± 15.4 respectively. The corresponding MC modeled PDEs were 38.1 ± 1, 164 ± 1 and 249 ± 1 respectively. The experimental and MC modeled values showed a closer agreement at the larger distances from the interface. Conclusion: The dose enhancement near the gold-tissue interface was measured using an in-house-built high-resolution CdTe-based photodetector and validated with MC simulations. A close agreement of the experimental results with the corresponding MC modeled results shows that CdTe detector can be utilized for mapping interface dose distribution encountered in the application of ionizing radiation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation

Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.

Energy - Storage↗
DOE OSTI2020

Finite Element Modeling of the Fiber-Matrix Interface in Polymer Composites

Polymer composites are used in numerous industries due to their high specific strength and high specific stiffness. Composites have markedly different properties than both the reinforcement and the matrix. Of the several factors that govern the final properties of the composite, the interface is an important factor that influences the stress transfer between the fiber and matrix. The present study is an effort to characterize and model the fiber-matrix interface in polymer matrix composites. Finite element models were developed to study the interfacial behavior during pull-out of a single fiber in continuous fiber-reinforced polymer composites. A three-dimensional (3D) unit-cell cohesive damage model (CDM) for the fiber/matrix interface debonding was employed to investigate the effect of interface/sizing coverage on the fiber. Furthermore, a two-dimensional (2D) axisymmetric model was used to (a) analyze the sensitivity of interface stiffness, interface strength, friction coefficient, and fiber length via a parametric study; and (b) study the shear stress distribution across the fiber-interface-matrix zone. It was determined that the force required to debond a single fiber from the matrix is three times higher if there is adequate distribution of the sizing on the fiber. The parametric study indicated that cohesive strength was the most influential factor in debonding. Moreover, the stress distribution model showed the debonding mechanism of the interface. It was observed that the interface debonded first from the matrix and remained in contact with the fiber even when the fiber was completely pulled out.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y 2 O 3 interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies (𝐸 𝑆𝑒𝑔 ) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining 𝐸 𝑆𝑒𝑔 . Moreover, the segregation behavior at a specific Fe/Y 2 O 3 interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y 2 O 3 interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations.

36 - MATERIALS SCIENCE↗
DOE OSTI2018

Electrical properties of CdS/Cu(In,Ga)Se 2 interface

We present an experimental method to measure and extract the interface density of states and fixed charge at the CdS/Cu(In,Ga)Se 2 (CIGS) interface using the capacitance-voltage technique applied to a metal-insulator-semiconductor structure. The density of interface states is on the order of 10 10 to 10 13 cm -2 eV -1 . The effective fixed charge at the interface is (7.8 +/- 0.3) x 10 11 cm -2 and due to positive charges. These electrical properties make the CdS/CIGS interface well passivated and to some extent resemble the SiN x /p-Si interface. We also measure the inversion strength (i.e., Fermi level at the interface) and capture cross-section of interface states from admittance spectroscopy. Inputting the above extracted parameters into the extended Shockley-Read-Hall recombination formulation by Eades and Swanson [J. Appl. Phys. 58, 4267 (1985)], we calculate the surface recombination velocity of mid-to-high 10 3 cm•s –1 , which agrees reasonably with temperature-intensity dependent recombination analysis.

14 SOLAR ENERGY↗