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Anisotropy of the Optical Properties of Pentacene:Black Phosphorus Interfaces
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Manipulating Ferroelectrics through Changes in Surface and Interface Properties
Ferroelectric materials are used in many applications of modern technologies including information storage, transducers, sensors, tunable capacitors, and other novel device concepts. In many of these applications, the ferroelectric properties, such as switching voltages, piezoelectric constants, or stability of nanodomains, are crucial. For any application, even for material characterization, the material itself needs to be interfaced with electrodes. On the basis of the structural, chemical, and electronic properties of the interfaces, the measured material properties can be determined by the interface. This is also true for surfaces. However, the importance of interfaces and surfaces and their effect on experiments are often neglected, which results in many dramatically different experimental results for nominally identical samples. Therefore, it is crucial to understand the role of the interface and surface properties on internal bias fields and the domain switching process. Here, the nanoscale ferroelectric switching process and the stability of nanodomains for Pb(Zr,Ti)O 3 thin films are investigated by using scanning probe microscopy. Interface and surface properties are modulated through the selection/redesign of electrode materials as well as tuning the surface-near oxygen vacancies, which both can result in changes of the electric fields acting across the sample, and consequently this controls the measured ferroelectric and domain retention properties. By understanding the role of surfaces and interfaces, ferroelectric properties can be tuned to eliminate the problem of asymmetric domain stability by combining the effects of different electrode materials. Lastly, this study forms an important step toward integrating ferroelectric materials in electronic devices.
On the charge neutrality level and the electronic properties of interphase boundaries in the layered ε-GaSe semiconductor
The height of the (Au, Pd, Pt, Cu, Ag, Sn, In, Al, Mg, Ca, Li, Cs)/GaSe(0001) Schottky barrier as a function of the metal work function and the energy-band offsets in InSe(0001)/GaSe(0001) and GaSe(0001)/Si(111) heteropairs are analyzed within the context of the concept of the charge neutrality level, CNL{sub vb}(GaSe) = E{sub v} + 0.83 eV, with consideration for partial screening of the interface electrostatic dipole by metal- or semiconductor-induced tunneling states at the GaSe(0001) surface.
Interfacing experimental data with machine learned interatomic potentials
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Interfacing Metallic Machine Learned Interatomic Potentials with Experiment
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Enhancing Value-Added CO Production from CO 2 Hydrogenation by Tailoring the Ru-CeO 2 Interface on MgO
Catalytic CO 2 hydrogenation presents a promising route for converting CO 2 into valuable products, contributing to the mitigation of net CO 2 emissions. Supported Ru catalysts have recently gained considerable attention due to their tunability for 100% CO selectivity via the reverse water-gas shift pathway, effectively suppressing the competing methanation route. However, despite achieving full CO selectivity, the overall CO yield remains limited by low CO 2 conversion, necessitating further improvement. In this work, CeO 2 was introduced to modify a Ru/MgO single-atom catalyst for CO 2 hydrogenation. The resulting Ru-CeO 2 /MgO catalyst, featuring abundant Ru-CeO 2 interfacial sites, exhibited a favorable balance of CO 2 conversion and CO selectivity, delivering the highest CO yield (32.5% at 500 °C), which is 9.0 and 1.8 times higher than that on Ru/MgO (3.6%) and Ru/CeO 2 (18.4%), respectively. Although the CO selectivity was slightly compromised due to enhanced CO binding at Ru-CeO 2 interfacial sites, H 2 was more efficiently activated at these interfaces and readily reacted with CO 2 adsorbed on CeO 2 -MgO surfaces, thereby boosting the CO 2 hydrogenation activity and CO yield. This study underscores the critical role of Ru-metal oxide interface engineering in improving CO yield and advancing the rational design of highly efficient Ru catalysts for CO production from CO 2 hydrogenation.
Coupling of a High-Resolution Ambient Pressure Drift Tube Ion Mobility Spectrometer to a Commercial Time-of-flight Mass Spectrometer
Ion mobility spectrometry provides information about molecular structures of ions. Hence, high resolving power allows separation of isomers which is of major interest in several applications. In this work, we couple our high-resolution ion mobility spectrometer (IMS) with a resolving power of R{sub p} = 100 to a time-of-flight mass spectrometer (TOF-MS). Besides, the benefit of an increased resolving power such an IMS-MS also helps analyzing and understanding the ionization processes in IMS. Usually, the coupling between IMS and TOF-MS is realized by synchronizing data acquisition of the IMS and MS resulting in two-dimensional data containing ion mobility and mass spectra. However, due to peak widths of less than 100 μs in our high-resolution IMS, this technique is not practicable due to significant peak broadening during the ion transfer into the MS and an insufficient data acquisition rate of the MS. Thus, a novel but simple interface between the IMS and MS has been designed which minimizes ion losses, allows recording of ion mobility at full IMS resolving power, and enables a shuttered transmission of ions into the MS. The interface is realized by replacing the Faraday plate used in IMS by a Faraday grid that is shielded by two additional aperture grids. For demonstration, positive product ions of benzene, toluene, and m-xylene in air are investigated. The IMS is equipped with a radioactive {sup 3}H source. Besides the well-known product ions M{sup +} and M·NO{sup +}, a dimer ion is also observed for benzene and toluene, consisting of two molecules and three further hydrogen atoms. .
Interfacial Properties and Iron Binding to Bacterial Proteins That Promote the Growth of Magnetite Nanocrystals: X-ray Reflectivity and Surface Spectroscopy Studies
Surface sensitive X-ray scattering and spectroscopic studies have been conducted to determine structural properties of Mms6, the protein in Magnetospirillum magneticum AMB-1 that is implicated as promoter of magnetite nanocrystals growth. Surface pressure versus molecular area isotherms indicate Mms6 forms stable monolayers at the aqueous/vapor interface that are strongly affected by ionic conditions of the subphase. Analysis of X-ray reflectivity from the monolayers shows that the protein conformation at the interface depends on surface pressure and on the presence of ions in the solutions, in particular of iron ions and its complexes. X-ray fluorescence at grazing angles of incidence from the same monolayers allows quantitative determination of surface bound ions to the protein showing that ferric iron binds to Mms6 at higher densities compared to other ions such as Fe{sup 2+} or La{sup 3+} under similar buffer conditions.
Laser Brazing Characteristics of Al to Brass with Zn-Based Filler
Laser brazing of Al to brass in lap configuration with Zn-based filler was performed in this work. The process parameters including laser power, defocused distance were found to have a significant influence on appearance, microstructure and mechanical properties. The process parameters were optimized to be laser power of 2700 W and defocusing distance of + 40 mm from brass surface. In addition, preheating exerted great influence on wetting and spreading ability of Zn filler on brass surface. The microstructure observation showed the thickness of reaction layer (CuZn phase) at the interface of the brass side would grow with the increase in laser power and the decrease in the laser defocusing distance. Moreover, preheating could increase the spreading area of the filler metal and induced the growth of the reaction layer. The highest tensile–shear load of the joint could reach 2100 N, which was 80% of that of Al alloy base metal. All the joints fractured along the CuZn reaction layer and brass interface. The fracture morphology displayed the characteristics of the cleavage fracture when without preheating before welding, while it displayed the characteristics of the quasi-cleavage fracture with preheating before welding.
High-resolution characterization of ceramic-metal interface of TiN coating on ferritic-steels for nuclear application
Advanced fuel cladding is critical for fast reactors, offering sufficient thermal conductivity, mechanical and dimensional stability and radiation tolerance of the cladding base material. Additionally, it must provide corrosion resistance and high temperature coolant compatibility on the cladding outer surface, as well as chemical stability on the cladding inner wall against fuel cladding chemical interaction (FCCI). TiN ceramic coating has been considered an effective diffusion barrier for inner and outer cladding-walls for enhanced performance. The TiN-metal interface microstructure and chemistry play a critical role in coating bond strength and integrity under harsh conditions. High-resolution transmission electron microscopy characterization of ceramic-metal interface at atomic resolution in unirradiated, irradiated and thermal cycled conditions were performed. The interface remained intact after irradiation up to 200 dpa or thermal cycling five times up to 550 °C. In conclusion, this work discusses the potential impact of these results on coating performance and design for advanced claddings.
Failure Mechanism Traceability and Application in Human System Interface of Nuclear Power Plants using RESHA
In recent years, there has been considerable effort to modernize existing and new nuclear power plants with digital instrumentation and control systems (DI&C). However, there has also been considerable concern both by industry and regulatory bodies for the risk and consequence analysis of these systems. Of particular concern are digital common cause failures (CCFs) specifically related to software defects. These “misbehaviors” by the software can occur in both the control and monitoring of a system. While many new methods have been proposed to identify potential software failure modes, such as Systems-theoretic Process Analysis (STPA), Hazard and Consequence Analysis for Digital Systems (HAZCADS), etc., these methods are focused primarily on the control action pathway of a system. In contrast, the information feedback pathway lacks unsafe control actions (UCAs), which are typically related to software basic events; thus, assessment of software basic events in such systems is unclear. In this work, we present the idea of intermediate processors and unsafe information flow (UIF) to help safety analysts trace failure mechanisms in the feedback pathway and how they can be integrated into a fault tree for improved assessment capability. The concepts presented are demonstrated in two comprehensive case studies, a smart sensor integrated platform for unmanned autonomous vehicles and another on a representative advanced human system interface (HSI) for safety critical plant monitoring. The qualitative software basic events are identified, and a fault tree analysis is conducted based on a modified Redundancy-guided Systems-theoretic Hazard Analysis (RESHA) methodology. The case studies demonstrate the use of UIF and intermediate processors in the fault tree to improve traceability of software failures in highly complex digital instrumentation feedback. The improved method can also clarify fault tree construction when multiple component dependencies are present in the system.
Failure Mechanism Traceability and Application in Human System Interface of Nuclear Power Plants using RESHA
In recent years, there has been considerable effort to modernize existing and new nuclear power plants with digital instrumentation and control systems (DI&C). However, there has also been considerable concern both by industry and regulatory bodies for the risk and consequence analysis of these systems. Of particular concern are digital common cause failures (CCFs) specifically related to software defects. These “misbehaviors” by the software can occur in both the control and monitoring of a system. While many new methods have been proposed to identify potential software failure modes, such as Systems-theoretic Process Analysis (STPA), Hazard and Consequence Analysis for Digital Systems (HAZCADS), etc., these methods are focused primarily on the control action pathway of a system. In contrast, the information feedback pathway lacks unsafe control actions (UCAs), which are typically related to software basic events; thus, assessment of software basic events in such systems is unclear. In this work, we present the idea of intermediate processors and unsafe information flow (UIF) to help safety analysts trace failure mechanisms in the feedback pathway and how they can be integrated into a fault tree for improved assessment capability. The concepts presented are demonstrated in two comprehensive case studies, a smart sensor integrated platform for unmanned autonomous vehicles and another on a representative advanced human system interface (HSI) for safety critical plant monitoring. The qualitative software basic events are identified, and a fault tree analysis is conducted based on a modified Redundancy-guided Systems-theoretic Hazard Analysis (RESHA) methodology. The case studies demonstrate the use of UIF and intermediate processors in the fault tree to improve traceability of software failures in highly complex digital instrumentation feedback. The improved method can also clarify fault tree construction when multiple component dependencies are present in the system.
Improved efficiency of photoconductive THz emitters by increasing the effective contact length of electrodes
We study the effect of a surface modification at the interface between metallic electrodes and semiconducting substrate in Semi-Insulating GaAs (SI-GaAs) based photoconductive emitters (PCE) on the emission of Tera-Hertz (THz) radiation. We partially etch out a 500 nm thick layer of SI-GaAs in grating like pattern with various periods before the contact deposition. By depositing the electrodes on the patterned surface, the electrodes follow the contour of the grating period. This increases the effective contact length of the electrodes per unit area of the active regions on the PCE. The maxima of the electric field amplitude of the THz pulses emitted from the patterned surface are enhanced by up to more than a factor 2 as compared to an un-patterned surface. We attribute this increase to the increase of the effective contact length of the electrode due to surface patterning.
Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations
We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. These results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.
A contrastive study of three graphite anodes in the piperidinium based electrolytes for lithium ion batteries
Graphical abstract: The fitting results of R{sub sei} and R{sub ct} of three graphite/Li cells. Besides three graphite/Li cells show the similar R{sub sei}, the NG198/Li cell demonstrates a higher R{sub ct} value in all test temperatures. Especially, the R{sub ct} at 333 K is even up to 355.8 Ω cm{sup 2}. Obviously, the narrow distribution of edge plane for NG198 caused this result, and then greatly restricts its cell capacity. By contrast, CMB with bigger specific surface area and more Li{sup +} insertion points shows lower resistance at room temperature, which should help to improve its capacity. - Highlights: • SEI film is closely related to graphite structures and formation temperature. • The graphite with bigger surface area and more Li{sup +} insertion points behaves better. • The graphite with narrow edge plane is uncompetitive for ionic liquid electrolyte. - Abstract: The electrochemical behaviors of natural graphite (NG198), artificial graphite (AG360) and carbon microbeads (CMB) in an ionic liquid based electrolyte are investigated by cyclic voltammetry (CV). The surface and structure of three graphite materials are characterized by scanning electron microscope (SEM) and X-ray diffraction (XRD) before and after cycling. It is found that solid electrolyte interface (SEI) is closely related to graphite structure. Benefiting from larger specific surface area and more dispersed Li{sup +} insertion points, CMB shows a better Li{sup +} insertion/de-insertion behavior than NG198 and AG360. Furthermore, electrochemical impedance spectra (EIS) prove that the SEI of different graphite electrodes has different intrinsic resistance and Li{sup +} penetrability. By comparison, CMB behaves better cell performances than AG360, while the narrow edge plane makes NG198 uncompetitive as a potential anode for the ionic liquids (ILs)-type Li-ion battery.
Ultrascale Visualization Climate Data Analysis Tools (UV-CDAT) Final Report
A partnership across government, academic, and private sectors has created a novel system that enables climate researchers to solve current and emerging data analysis and visualization challenges. The Ultrascale Visualization Climate Data Analysis Tools (UV-CDAT) software project utilizes the Python application programming interface (API) combined with C/C++/Fortran implementations for performance-critical software that offers the best compromise between "scalability" and “ease-of-use.” The UV-CDAT system is highly extensible and customizable for high-performance interactive and batch visualization and analysis for climate science and other disciplines of geosciences. For complex, climate data-intensive computing, UV-CDAT’s inclusive framework supports Message Passing Interface (MPI) parallelism as well as taskfarming and other forms of parallelism. More specifically, the UV-CDAT framework supports the execution of Python scripts running in parallel using the MPI executable commands and leverages Department of Energy (DOE)-funded general-purpose, scalable parallel visualization tools such as ParaView and VisIt. This is the first system to be successfully designed in this way and with these features. The climate community leverages these tools and others, in support of a parallel client-server paradigm, allowing extreme-scale, server-side computing for maximum possible speed-up.
In situ atomic-scale imaging of the metal/oxide interfacial transformation
Directly probing structure dynamics at metal/oxide interfaces has been a major challenge due to their buried nature.Using environmental transmission electron microscopy,here we report observations of the in-place formation of Cu 2 O/Cu interfaces via the oxidation of Cu, and subsequently probe the atomic mechanisms by which interfacial transformation and grain rotation occur at the interfaces during reduction in an H 2 gas environment. The Cu 2 O→Cu transformation is observed to occur initially along the Cu 2 O/Cu interface in a layer-by-layer manner.The accumulation of oxygen vacancies at the Cu 2 O/Cu interface drives the collapse of the Cu 2 O lattice near the interface region, which results in a tilted Cu 2 O/Cu interface with concomitant Cu 2 O island rotation. Lastly, these results provide unprecedented microscopic detail regarding the redox reactions of supported oxides,which differs fundamentally from the reduction of bulk or isolated oxides that requires the formation of new interfaces between the parent oxide and the reduced phase.