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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Interface dipole between two metallic oxides caused by localized oxygen vacancies

Oxygen vacancies are increasingly recognized to play a role in phenomena observed at transition-metal oxide interfaces. Here in this paper, we report a study of SrRuO 3 and La 0.7 Sr 0.3 MnO 3 interfaces using a combination of quantitative aberration-corrected scanning transmission electron microscopy, electron energy-loss spectroscopy, and density functional calculations. Cation displacements are observed at the interface, indicative of a dipolelike electric field even though both materials are nominally metallic. The observed displacements are reproduced by theory if O vacancies are present in the near-interface La 0.7 Sr 0.3 MnO 3 layers. The results suggest that atomic-scale structural mapping can serve as a quantitative indicator of the presence of O vacancies at interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Point defect stability in a semicoherent metallic interface

Here, we introduce a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis of the stability and mobility of the two types of defects at the interfaces and neighboring internal layers has been performed and the results have been compared to the equivalent cases in the pure metallic matrices. The different behavior of fcc and bcc metals on both sides of the interface has been specifically assessed. The modeling effort undertaken is the initial attempt to study the stability and defect energetics of noncoherent Cu/Nb interfaces from first principles, in order to assess their potential use in radiation-resistant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Depth-resolved charge reconstruction at the LaNi O 3 / CaMn O 3 interface

Here, rational design of low-dimensional electronic phenomena at oxide interfaces is currently considered to be one of the most promising schemes for realizing new energy-efficient logic and memory devices. An atomically abrupt interface between paramagnetic LaNiO 3 and antiferromagnetic CaMnO 3 exhibits interfacial ferromagnetism, which can be tuned via a thickness-dependent metal-insulator transition in LaNiO 3 . Once fully understood, such emergent functionality could turn this archetypal Mott-interface system into a key building block for the above-mentioned future devices. Here, we use depth-resolved standing-wave photoemission spectroscopy in conjunction with scanning transmission electron microscopy and x-ray absorption spectroscopy, to demonstrate a depth-dependent charge reconstruction at the LaNiO 3 /CaMnO 3 interface. Our measurements reveal an increased concentration of Mn 3+ and Ni 2+ cations at the interface, which create an electronic environment favorable for the emergence of interfacial ferromagnetism mediated via the Mn 4+ -Mn 3+ ferromagnetic double exchange and Ni 2+ -O-Mn 4+ superexchange mechanisms. Our findings suggest a strategy for designing functional Mott oxide heterostructures by tuning the interfacial cation characteristics via controlled manipulation of thickness, strain, and ionic defect states.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Role of structural defects in mediating disordering processes at irradiated epitaxial Fe 3 O 4 / Cr 2 O 3 interfaces

Disordering processes in oxide materials are complicated by the presence of interfaces, which can serve as either point defect sinks or accumulation sites; the response depends on factors such as interfacial structure, chemistry, and termination. Here, we have characterized the disordering of epitaxial Fe 3 O 4 (111) / Cr 2 O 3 (0001) thin film heterostructures after 400 keV Ar 2+ radiation at room temperature. The density of misfit dislocations in both the Fe 3 O 4 overlayer and Cr 2 O 3 buffer layer is varied by changing the thickness of Cr 2 O 3 to be pseudomorphically strained to the Al 2 O 3 (0001) substrate (5 nm thick) or partially relaxed (20 nm thick), as confirmed by Bragg filtering analysis of scanning transmission electron microscopy images. In both cases, irradiation leads to damage accumulation on the Fe 3 O 4 side of the heterointerface, as shown by Rutherford backscattering spectrometry measurements in the channeling geometry. However, the interface with more misfit dislocations exhibits disordering at a faster rate than the less-defective interface. Likewise, layer-resolved electron energy loss spectroscopy reveals interfacial reduction of Fe after irradiation at the more defective interface. Intermixing of Cr across the interface is observed by atom probe tomography, which is likely facilitated by the generation of Cr interstitials in Cr 2 O 3 under irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

The air-water and graphene-water interfaces represent quintessential examples of the liquid-gas and liquid-solid boundaries, respectively. While the sum-frequency generation (SFG) spectra of these interfaces show similarities, a consensus on their signals and interpretations has yet to be reached. Leveraging deep learning, we computed first-principles SFG spectra for both systems, addressing experimental discrepancies. Here, our findings reveal that similarities in SFG signals do not translate into comparable interfacial microscopic properties. Instead, graphene-water and air-water interfaces exhibit fundamental differences in SFG-active thicknesses, hydrogen-bonding networks, and surface dynamics. These distinctions underscore roughness suppression and electronic interactions present at the solid-liquid interface but absent at the gas-liquid interface.

Wang, Yong [Princeton Univ., NJ (United States)] (↗
DOE OSTI2012

Hf-Doped Ni-Al2O3 Interfaces at Equilibrium

In this study, a series of dewetting experiments of pure and Hf-doped Ni films on sapphire and HfO2 substrates were conducted in order to measure the change in interface energy of the Ni-Al2O3 interface in the presence of Hf, and to study Hf interfacial segregation. It was found that Hf oxidizes under the conditions of the experiment (P(O2)=10-20atm.), and that the presence of HfO2 at the Ni-Al2O3 interface increases the interface energy from 2.16 0.2 to 2.7 0.4 [J/m2]. This result contradicts several theoretical studies that predict that Hf segregates to the interface to stabilize it thermodynamically. The solubility of Hf in bulk Ni was found to be significantly lower than the value reported in the equilibrium phase diagram.

Meltzman, Hila↗
DOE OSTI2014

Roughness of the SiC/SiO{sub 2} vicinal interface and atomic structure of the transition layers

The SiC/SiO{sub 2} interface is generally considered to be the cause for the reduced electron mobility of SiC power devices. Previous studies have shown a correlation between the mobility and the transition layer width at the SiC/SiO{sub 2} interface. The authors investigated this interface with atomic resolution Z-contrast imaging and electron energy-loss spectroscopy, and discovered that this transition region was due to the roughness of the vicinal interface. The roughness of a vicinal interface consisted of atomic steps and facets deviating from the ideal off-axis cut plane. The authors conclude that this roughness is limiting the mobility in the channels of SiC MOSFETs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing liquid/liquid interfaces at and away from equilibrium using vibrational sum frequency generation

The self-assembly and transport of species at oil/aqueous interfaces represent key mechanistic steps in processes spanning from liquid extraction to soft-matter neuromorphic electrical devices. While technologically and fundamentally important, there is a notable lack of chemical understanding regarding these buried interfaces due to challenges in differentiating species located at the surface from the nearby bulk phases. In this work, we will describe some of the challenges in probing chemistry at these liquid/liquid interfaces and detail the approaches we have developed using vibrational sum frequency generation to enable studies of these complex interfaces at and away from equilibrium. From these spectroscopic developments, new insight into solvation, ion pairing, aggregation, complexation, and transport will be discussed in the context of solvent extraction chemistry. Notably, we show how the presence of both oil and aqueous phases provides an environment to drive fundamentally different phenomena from what is observed at model air/aqueous interfaces. This difference arises from key differences in solvation and bulk populations that feedback onto the surface to drive emergent and often functional molecular assemblies.

Doughty, Benjamin L↗
DOE OSTI2015

SU-E-T-800: Verification of Acurose XB Dose Calculation Algorithm at Air Cavity-Tissue Interface Using Film Measurement for Small Fields of 6-MV Flattening Filter-Free Beams

Purpose: To verify the dose accuracy of Acuros XB (AXB) dose calculation algorithm at air-tissue interface using inhomogeneous phantom for 6-MV flattening filter-free (FFF) beams. Methods: An inhomogeneous phantom included air cavity was manufactured for verifying dose accuracy at the air-tissue interface. The phantom was composed with 1 and 3 cm thickness of air cavity. To evaluate the central axis doses (CAD) and dose profiles of the interface, the dose calculations were performed for 3 × 3 and 4 × 4 cm{sup 2} fields of 6 MV FFF beams with AAA and AXB in Eclipse treatment plainning system. Measurements in this region were performed with Gafchromic film. The root mean square errors (RMSE) were analyzed with calculated and measured dose profile. Dose profiles were divided into inner-dose profile (>80%) and penumbra (20% to 80%) region for evaluating RMSE. To quantify the distribution difference, gamma evaluation was used and determined the agreement with 3%/3mm criteria. Results: The percentage differences (%Diffs) between measured and calculated CAD in the interface, AXB shows more agreement than AAA. The %Diffs were increased with increasing the thickness of air cavity size and it is similar for both algorithms. In RMSEs of inner-profile, AXB was more accurate than AAA. The difference was up to 6 times due to overestimation by AAA. RMSEs of penumbra appeared to high difference for increasing the measurement depth. Gamma agreement also presented that the passing rates decreased in penumbra. Conclusion: This study demonstrated that the dose calculation with AXB shows more accurate than with AAA for the air-tissue interface. The 2D dose distributions with AXB for both inner-profile and penumbra showed better agreement than with AAA relative to variation of the measurement depths and air cavity sizes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Capturing 3D atomic defects and phonon localization at the 2D heterostructure interface

The three-dimensional (3D) local atomic structures and crystal defects at the interfaces of heterostructures control their electronic, magnetic, optical, catalytic, and topological quantum properties but have thus far eluded any direct experimental determination. Here, we use atomic electron tomography to determine the 3D local atomic positions at the interface of a MoS 2 -WSe 2 heterojunction with picometer precision and correlate 3D atomic defects with localized vibrational properties at the epitaxial interface. We observe point defects, bond distortion, and atomic-scale ripples and measure the full 3D strain tensor at the heterointerface. By using the experimental 3D atomic coordinates as direct input to first-principles calculations, we reveal new phonon modes localized at the interface, which are corroborated by spatially resolved electron energy-loss spectroscopy. We expect that this work will pave the way for correlating structure-property relationships of a wide range of heterostructure interfaces at the single-atom level.

42 ENGINEERING↗
DOE OSTI2022

Dynamics of active liquid interfaces

Controlling interfaces of phase-separating fluid mixtures is key to the creation of diverse functional soft materials. Traditionally, this is accomplished with surface-modifying chemical agents. Using experiment and theory, we studied how mechanical activity shapes soft interfaces that separate an active and a passive fluid. Chaotic flows in the active fluid give rise to giant interfacial fluctuations and noninertial propagating active waves. At high activities, stresses disrupt interface continuity and drive droplet generation, producing an emulsion-like active state composed of finite-sized droplets. When in contact with a solid boundary, active interfaces exhibit nonequilibrium wetting transitions, in which the fluid climbs the wall against gravity. These results demonstrate the promise of mechanically driven interfaces for creating a new class of soft active matter.

Science & Technology - Other Topics↗
DOE OSTI2019

Ab Initio Study of the Interface of the Solid-State Electrolyte Li 9 N 2 Cl 3 with a Li-Metal Electrode

Ab initio molecular dynamics study of an electrochemical interface between a solid-state-electrolyte Li 9 N 2 Cl 3 and a Li-metal is performed to analyze interphase formation due to electrochemical instability. An external electric field is applied to emulate the interface under charging conditions. At open circuit, we observed electrochemical stability at both sides of the interface, without electrolyte decomposition, or new phase formation, in good agreement with reported experiments. However, a structural re-accommodation takes place at both sides of the interface. Some oxidation of the surface Li-atoms takes place when Cl and N anions capture Li from the metal to complete octahedral structures, a Bader charge and electron density analyses explain the difference between Cl and N behavior. At the interface with the Li 9 N 2 Cl 3 (002) facet, the larger negative charge on low-coordinated N atoms is able to retain more Li atoms than the Cl atoms do. At charging conditions applying an external electric field (0.5 V/Å), no major changes are observed in atomic diffusion or structural changes at the interphase; however, the main difference is the change of the Li-metal crystal structure. Due to migration of Li from the metal anode to the electrolyte, vacancies are created on the anode, causing a structural re-arrangement at the anode surface.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Magnetism of Complex Oxide Interfaces

This chapter reviews theoretical studies focused on interfaces or heterostructures of complex oxides such as perovskite transition-metal oxides (TMO). It describes examples of such theoretical studies of TMO interfaces employing a variety of methods. The chapter explains theoretical work at the interfaces of a ferroelectric and a magnetic manganite and provides rules to judge the type of coupling between the spins at opposite sides of the interfaces. It shows how the electric field of the ferroelectric component affects the electronic density of the other component, typically a metallic manganite, thus altering its transport properties and sometimes even inducing a phase transition. The chapter explores the puzzling exchange bias effect is addressed for the interfaces involving a ferromagnet on one side and a G-type antiferromagnetic state on the other. If the interfacial carrier density is modulated away from the region, the ferromagnetism and transport will become worse.

Okamoto, Satoshi↗
DOE OSTI2018

Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces

ABSTRACT Physical and chemical properties of graphene-metal interfaces have been largely examined with the objective of producing nanostructured carbon-based electronic devices. Although electronic properties are key to such devices, appropriate structural, thermal and mechanical properties are important for device performance as well. One of the most studied is the graphene-titanium (G-Ti) interface. Titanium is a low density, high strength versatile metal that can form alloys with desirable properties for applications ranging from aerospace to medicine. Small clusters and thin films of titanium deposited on graphene have also been examined. However, while some experiments show that thin films of titanium on graphene can be removed without damaging graphene hexagonal structure, others reported the formation of titanium-carbide (TiC) at G-Ti interfaces. In a previous work [ACS Appl. Mater. Interfaces, 2017, 9 (38), pp 33288-33297], we have shown that pristine G-Ti interfaces are resilient to large thermal fluctuations even when G-Ti structures lie on curved or kinked substrates. Here, using classical molecular dynamics with the third-generation Charge Optimized Many Body (COMB3) potential, we show that di-interstitial defective G-Ti structures on a copper substrate with a relatively large curvature kink, present signs of TiC formation. This result might help explain the different experimental results mentioned above.

catalysis (heterogeneous), defects, membrane, carb↗
DOE OSTI2015

Role of hydration forces in the properties of electrolyte solutions in the bulk and at interfaces

We present a theoretical approach for modeling electrolyte solutions at interfaces that reaches into the mesoscale while retaining molecular detail. The total Hamiltonian of the system includes interactions arising from density and charge density (ion correlation) fluctuations, direct Coulomb interactions between ions, and at interfaces the image interactions, ion-solid and ion-water dispersion interactions. The model was validated against its ability to reproduce ion activity in 1:1 and 2:1 electrolyte solutions in the 0-2 M concentration range, its ability to capture the ion-specific effect in 1:1 electrolytes at the air-water interface, and solvent structure in a confined environment between hydrophobic surfaces, revealing the central role of ion hydration interactions in specific ion thermodynamic properties in the bulk solutions and at interfaces. The model is readily extensible to treat electrolyte interactions and forces across charged solid-water interfaces.

Sushko, Maria L.↗
DOE OSTI2016

MuSim, a Graphical User Interface for Multiple Simulation Programs

MuSim is a new user-friendly program designed to interface to many different particle simulation codes, regardless of their data formats or geometry descriptions. It presents the user with a compelling graphical user interface that includes a flexible 3-D view of the simulated world plus powerful editing and drag-and-drop capabilities. All aspects of the design can be parametrized so that parameter scans and optimizations are easy. It is simple to create plots and display events in the 3-D viewer (with a slider to vary the transparency of solids), allowing for an effortless comparison of different simulation codes. Simulation codes: G4beamline, MAD-X, and MCNP; more coming. Many accelerator design tools and beam optics codes were written long ago, with primitive user interfaces by today's standards. MuSim is specifically designed to make it easy to interface to such codes, providing a common user experience for all, and permitting the construction and exploration of models with very little overhead. For today's technology-driven students, graphical interfaces meet their expectations far better than text-based tools, and education in accelerator physics is one of our primary goals.

43 PARTICLE ACCELERATORS↗
DOE OSTI2010

LIQUID AIR INTERFACE CORROSION TESTING FOR FY2010

An experimental study was undertaken to investigate the corrosivity to carbon steel of the liquid-air interface of dilute simulated radioactive waste solutions. Open-circuit potentials were measured on ASTM A537 carbon steel specimens located slightly above, at, and below the liquid-air interface of simulated waste solutions. The 0.12-inch-diameter specimens used in the study were sized to respond to the assumed distinctive chemical environment of the liquid-air interface, where localized corrosion in poorly inhibited solutions may frequently be observed. The practical inhibition of such localized corrosion in liquid radioactive waste storage tanks is based on empirical testing and a model of a liquid-air interface environment that is made more corrosive than the underlying bulk liquid due to chemical changes brought about by absorbed atmospheric carbon dioxide. The chemical changes were assumed to create a more corrosive open-circuit potential in carbon in contact with the liquid-air interface. Arrays of 4 small specimens spaced about 0.3 in. apart were partially immersed so that one specimen contacted the top of the meniscus of the test solution. Two specimens contacted the bulk liquid below the meniscus and one specimen was positioned in the vapor space above the meniscus. Measurements were carried out for up to 16 hours to ensure steady-state had been obtained. The results showed that there was no significant difference in open-circuit potentials between the meniscus-contact specimens and the bulk-liquid-contact specimens. With the measurement technique employed, no difference was detected between the electrochemical conditions of the meniscus versus the bulk liquid. Stable open-circuit potentials were measured on the specimen located in the vapor space above the meniscus, showing that there existed an electrochemical connection through a thin film of solution extending up from the meniscus. This observation supports the Hobbs-Wallace model of the development of the pitting susceptibility of carbon steel in alkaline solutions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2012

Interface Modeling to Predict Well Casing Damage for Big Hill Strategic Petroleum Reserve

Oil leaks were found in well casings of Caverns 105 and 109 at the Big Hill Strategic Petroleum Reserve site. According to the field observations, two instances of casing damage occurred at the depth of the interface between the caprock and top of salt. This damage could be caused by interface movement induced by cavern volume closure due to salt creep. A three dimensional finite element model, which allows each cavern to be configured individually, was constructed to investigate shear and vertical displacements across each interface. The model contains interfaces between each lithology and a shear zone to examine the interface behavior in a realistic manner. This analysis results indicate that the casings of Caverns 105 and 109 failed by shear stress that exceeded shear strength due to the horizontal movement of the top of salt relative to the caprock, and tensile stress due to the downward movement of the top of salt from the caprock, respectively. The casings of Caverns 101, 110, 111 and 114, located at the far ends of the field, are predicted to be failed by shear stress in the near future. The casings of inmost Caverns 107 and 108 are predicted to be failed by tensile stress in the near future.

02 PETROLEUM↗