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At least 37 records · Page 2

On a nonlocal Cahn–Hilliard model permitting sharp interfaces

A nonlocal Cahn–Hilliard model with a non-smooth potential of double-well obstacle type that promotes sharp interfaces in the solution is presented. To capture long-range interactions between particles, a nonlocal Ginzburg–Landau energy functional is defined which recovers the classical (local) model as the extent of nonlocal interactions vanish. In contrast to the local Cahn–Hilliard problem that always leads to diffuse interfaces, the proposed nonlocal model can lead to a strict separation into pure phases of the substance. In this work, the lack of smoothness of the potential is essential to guarantee the aforementioned sharp-interface property. Mathematically, this introduces additional inequality constraints that, in a weak formulation, lead to a coupled system of variational inequalities which at each time instance can be restated as a constrained optimization problem. We prove the well-posedness and regularity of the semi-discrete and continuous in time weak solutions, and derive the conditions under which pure phases are admitted. Moreover, we develop discretizations of the problem based on finite element methods and implicit–explicit time-stepping methods that can be realized efficiently. Finally, we illustrate our theoretical findings through several numerical experiments in one and two spatial dimensions that highlight the differences in features of local and nonlocal solutions and also the sharp interface properties of the nonlocal model.

97 MATHEMATICS AND COMPUTING↗

Ballistic-Electron-Emission Microscopy Techniques for Nanometer-scale Characterization of Interfaces

Semiconductor interface properties are among the most important phenomena in materials science and technology. The study of metal/semiconductor Schottky barrier interfaces has been the primary focus of a large research and development community for decades. Throughout the long history of interface investigation, the study of interface defect electronic properties have been seriously hindered by the fundamental experimental difficulty of probing subsurface structures. A new method, Ballistic-Electron-Emission Microscopy (BEEM), has been developed which not only enables spectroscopic probing of subsurface interface properties, but also, provides nanometer-resolution imaging capabilities. BEEM employs Scanning Tunneling Microscopy (STM) and a unique spatially localized ballistic electron spectroscopy method...

Bell, L. D.↗

Magnetic properties versus interface density in rigid-exchange-coupled amorphous multilayers with induced uniaxial anisotropy

We demonstrate the possibility to tune the saturation magnetization, coercivity, and uniaxial in-plane anisotropy constant in amorphous bilayers and multilayers of Co 85 (Al 70 Zr 30 ) 15 and Sm 11 Co 82 Ti 7 through the interface density. From magnetometry and x-ray circular dichroism (XMCD) measurements, we conclude that the easy-axis coercivity μ 0 H c increases four times when the number of bilayer repetitions, N, increases from 1 to 10 within a constant total sample thickness of 20 nm. At the same time, the anisotropy constant K u also increases by a factor four, whereas the saturation magnetization M s decreases slightly. The Co spin and orbital moments, m s and m l , are found to be approximately constant within the sample series. The average total Co moment is only 0.8-0.9 μ B /atom, but the m l /m s ratio is strongly enhanced compared to pure Co. Magnetization curves extracted from XMCD measurements show that the Co and Sm moments are ferromagnetically coupled for all samples.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

MSL MMRTG Power Modeling for Lifetime Performance Predictions

The Multi-Mission Radioisotope Thermoelectric Generator (MMRTG) has been providing power to the Mars Science Laboratory (MSL) rover, Curiosity, for surface operations since 2012. The Jet Propulsion Laboratory (JPL) has employed the Life Performance Prediction Model (LPPM) to generate predictions and outputs based upon flight data from the rover and experimental data from the thermoelectric (TE) couples. In order to make these predictions, LPPM requires various spacecraft inputs relevant to RTG performance such as fin root temperature, load voltage, general purpose heat source (GPHS) inventory, etc., combined with couple data such as thermoelectric properties, interface degradation, and sublimation properties. With tens of thousands of hours of flight data to date, LPPM can not only track performance to date, but also make predictions on the power output of the MMRTG through the 17-year end-of-design-life (EODL). These predictions are useful for mission planners and surface operators who rely on the MMRTG for power in order to perform the critical science necessary during the mission. This paper will showcase the power data extracted from the flight electronics, comparing it to the predictions and outputs generated from LPPM.

Pinkowski, Stanley↗

Chemical substitution induced half-metallicity in CrMnSb (1– x ) P x

Half-metallic Heusler alloys have been intensively studied in recent years due to their potential applications in spin-based devices, e.g., in magnetic tunnel junctions. Yet, their properties may be very sensitive to the choice of the substrates, i.e., to the epitaxial strain and interface properties. Here, we report the results of our computational work on the half-Heusler compound CrMnSb (1–x) P x . In particular, we demonstrate that the parent compound CrMnSb is close to a half-metallic material at the optimized lattice parameter, with the onset of the half-metallic bandgap a few meV above the Fermi energy. Moreover, although it undergoes a half-metallic transition under a uniform compression of ~1.5%, such a transition is absent under epitaxial strain. At the same time, we show that a half-metallic transition could be induced by a chemical substitution of Sb with P, which results in a volume reduction of the unit cell. In particular, 50% substitution of Sb with P leads to a robust half-metallicity in CrMnSb (1–x) P x , with 100% spin polarization being retained at a large range of epitaxial strain. Furthermore, our results indicate that CrMnSb0.5P0.5 could be grown on different types of substrates, e.g., GaAs, without its electronic properties being detrimentally affected by biaxial strain. In addition, CrMnSb 0.5 P 0.5 exhibits a fully compensated ferrimagnetic alignment, which could be potentially useful in applications where stray magnetic fields are undesirable.

36 MATERIALS SCIENCE↗

Selective Reinforcement to Improve Fracture Toughness and Fatigue Crack Growth Resistance in Metallic Structures

Experimental and analytical investigations of the fatigue crack growth and fracture response of aluminum selectively reinforced compact tension specimens were performed. It was shown that selective reinforcement significantly improved these responses primarily through load sharing by the reinforcement. With the appropriate combination of reinforcement architecture and mechanical properties, as well as reinforcement to base aluminum interface properties, fatigue cracks can be arrested using selective reinforcement. Maximum load associated with fracture increased up to 20 percent for the cases investigated and crack growth at maximum load increased as much as 150 percent. For both fatigue crack growth and fracture, the three most influential properties identified within the bounds of this investigation that influence this response are reinforcement width, reinforcement stiffness and interface stiffness. Considerable coupling occurs between the different fiber architecture and material properties and how they influence fatigue crack growth and fracture responses.

Farley, Gary L.↗

Nanoscale Surface Structure of Nanometer-Thick Ferroelectric BaTiO 3 Films Revealed by Synchrotron X-ray Scanning Tunneling Microscopy: Implications for Catalytic Adsorption Reactions

Ferroelectric nanomaterials are of interest in catalysis, non-volatile memory, and neuromorphic computing among other applications because of their switchable structure that can alter electronic and interface properties of a single material. The investigation of the role of polarization on the surface structure and chemistry of ferroelectric nanomaterials is a longstanding challenge, as it ideally requires a combination of both nanoscale imaging and chemical spectroscopy. In this work we study a model ferroelectric BaTiO 3 thin film by synchrotron X-ray scanning tunneling microscopy (SX-STM), a unique method which integrates nanoscale surface imaging and chemically sensitive spectroscopy. We find that polarization switching from downward to upward in (001)single crystalline BaTiO 3 thin films increases the intensity of X-ray absorption across Ba M, Ti L and O K edges. Chemical mapping of nanometer sized domains further demonstrates the modulation of surface structures upon polarization switching, as well as confirming the trends observed in single point experiments across the surface. Here, we complement these measurements with ab-initio computational absorption spectroscopy to elucidate the effect of polarization switching on the core-hole excitations using the Bethe-Salpeter equation approach. Our experimental and theoretical results thus confirm a stronger binding strength for the upward polarized surface with molecular O 2 as a model reactant, offering mechanistic evidence that supports previous reports. This work advances the understanding of the surface chemistry and electronic structure of ferroelectrics, which can ultimately aid strategies to design interfaces with tailored properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Direct investigation of subsurface interface electronic structure by ballistic-electron-emission microscopy

A new technique for spectroscopic investigation of subsurface interface electronic structure has been developed. The method, ballistic-electron-emission microscopy (BEEM), is based on scanning tunneling microscopy. BEEM makes possible, for the first time, direct imaging of subsurface interface properties with nanometer spatial resolution. The first application of BEEM to subsurface Schottky-barrier interfaces is reported.

Kaiser, W. J.↗

Wave propagation in composite media and material characterization

Characteristics of wave propagation in an undamaged composite medium are influenced by many factors, the most important of which are: microstructure, constituent properties, interfaces, residual stress fields, and ply lay-ups. Measurements of wave velocities, attenuation, and dispersion provide a powerful tool for nondestructive evaluation of these properties. Recent developments are reviewed for modeling ultrasonic wave propagation in fiber and particle-reinforced composite media. Additionally, some modeling studies are reviewed for the effects of interfaces and layering on attenuation and dispersion. These studies indicate possible ways of characterizing material properties by ultrasonic means.

Datta, Subhendu K.↗

Ballistic-electron-emission microscopy investigation of Schottky barrier interface formation

Ballistic-electron-emission microscopy (BEEM) has been used to investigate the origin of defects at the Au/GaAs(100) Schottky barrier interface. In addition, molecular beam epitaxy (MBE) and in situ fabrication methods have been employed to control Schottky barrier interface properties. BEEM characterization combined with MBE methods has enabled the development of a near-ideal Schottky barrier interface with drastically reduced defect density.

Hecht, M. H.↗

From force chains to nonclassical nonlinear dynamics in cemented granular materials

In this letter, we present evidence for a mechanism responsible for the nonclassical nonlinear dynamics observed in many cemented granular materials that are generally classified as mesoscopic nonlinear elastic materials. We demonstrate numerically that force chains are created within the complex grain-pore network of these materials when subjected to dynamic loading. The interface properties between grains along with the sharp and localized increase of the stress occurring at the grain-grain contacts leads to a reversible decrease of the elastic properties at macroscopic scale and peculiar effects on the propagation of elastic waves when grain boundary properties are appropriately considered. These effects are observed for relatively small amplitudes of the elastic waves, i.e., within tens of microstrain, and relatively large wavelengths, i.e., orders of magnitude larger than the material constituents. The mechanics are investigated numerically using the hybrid finite-discrete-element method and match those observed experimentally using nonlinear resonant ultrasound spectroscopy.

36 MATERIALS SCIENCE↗

Surface Josephson plasma waves in a high-temperature superconductor

Abstract Electron density oscillations with acoustic dispersions and sustained at boundaries between different media provide information about surface and interface properties of heterostructures. In ultrathin metallic films these plasmonic excitations are heavily damped. Superconductivity is predicted to reduce dissipation allowing detection of these resonances. Emerging low-loss interface Cooper-pair waves have been studied before, however, the observation of surface-confined Josephson plasmons in highly anisotropic superconductors has remained elusive. Here, we report on generation and coupling to these excitations in an ultrathin single-crystal film of high-temperature superconductor La 1.85 Sr 0.15 CuO 4 . The film becomes brighter than Au below the critical temperature when probed with sub-gap THz photons. We show that the enhanced signal in the superconducting state, which can be visualized with a spatial resolution better than λ/3000, originates from near-field coupling of light to surface Josephson plasmons. Our results open a path towards non-invasive investigation of enhanced superconductivity in artificial multilayers, buried interface states in topological heterostructures, and non-linear phenomena in Josephson devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Local-global analysis of crack growth in continuously reinforced ceramic matrix composites

The development is described of a mathematical model for predicting the strength and micromechanical failure characteristics of continuously reinforced ceramic matrix composites. The local-globe analysis models the vicinity of a propagating crack tip as a local heterogeneous region (LHR) consisting of spring like representation of the matrix, fibers and interfaces. This region is embedded in an anisotropic continuum (representing the bulk composite) which is modeled by conventional finite elements. Parametric studies are conducted to investigate the effects of LHR size, component properties, interface conditions, etc. on the strength and sequence of the failure processes in the unidirectional composite system. The results are compared with those predicted by the models developed by Marshall et al. (1985) and by Budiansky et al. (1986).

Ballarini, Roberto↗

Dynamic and weak electric double layers in ultrathin nanopores

The unique properties of aqueous electrolytes in ultrathin nanopores have drawn a great deal of attention in a variety of applications, such as power generation, water desalination, and disease diagnosis. Inside the nanopore, at the interface, properties of ions differ from those predicted by the classical ionic layering models (e.g., Gouy–Chapman electric double layer) when the thickness of the nanopore approaches the size of a single atom (e.g., nanopores in a single-layer graphene membrane). Here, using extensive molecular dynamics simulations, the structure and dynamics of aqueous ions inside nanopores are studied for different thicknesses, diameters, and surface charge densities of carbon-based nanopores [ultrathin graphene and finite-thickness carbon nanotubes (CNTs)]. The ion concentration and diffusion coefficient in ultrathin nanopores show no indication of the formation of a Stern layer (an immobile counter-ionic layer) as the counter-ions and nanopore atoms are weakly correlated in time compared to the strong correlation observed in thick nanopores. The weak correlation observed in ultrathin nanopores is indicative of a weak adsorption of counter-ions onto the surface compared to that of thick pores. The vanishing counter-ion adsorption (ion–wall correlation) in ultrathin nanopores leads to several orders of magnitude shorter ionic residence times (picoseconds) compared to the residence times in thick CNTs (seconds). The results of this study will help better understand the structure and dynamics of aqueous ions in ultrathin nanopores.

2D materials↗

Emergent interface vibrational structure of oxide superlattices

As the length scales of materials decrease, the heterogeneities associated with interfaces become almost as important as the surrounding materials. This has led to extensive studies of emergent electronic and magnetic interface properties in superlattices. However, the interfacial vibrations that affect the phonon-mediated properties, such as thermal conductivity, are measured using macroscopic techniques that lack spatial resolution. Although it is accepted that intrinsic phonons change near boundaries, the physical mechanisms and length scales through which interfacial effects influence materials remain unclear. Here we demonstrate the localized vibrational response of interfaces in strontium titanate–calcium titanate superlattices by combining advanced scanning transmission electron microscopy imaging and spectroscopy, density functional theory calculations and ultrafast optical spectroscopy. Structurally diffuse interfaces that bridge the bounding materials are observed and this local structure creates phonon modes that determine the global response of the superlattice once the spacing of the interfaces approaches the phonon spatial extent. Our results provide direct visualization of the progression of the local atomic structure and interface vibrations as they come to determine the vibrational response of an entire superlattice. Direct observation of such local atomic and vibrational phenomena demonstrates that their spatial extent needs to be quantified to understand macroscopic behaviour. Tailoring interfaces, and knowing their local vibrational response, provides a means of pursuing designer solids with emergent infrared and thermal responses.

36 MATERIALS SCIENCE↗

Degradation behavior of CIGS solar Cells: A parametric analysis

A parametric study of the effect of bulk and interface properties on device characteristics as a function of heat and light stress under open-circuit and short-circuit conditions is developed for Cu(In,Ga)(S,Se) 2 solar cells using SCAPS-1D simulator. The variables and interdependencies modeled include: (1) conduction band offset (CBO) between buffer and absorber; (2) buffer ionized donor density; (3) CIGS shallow acceptor density; (4) CIGS deep acceptor density; (5) CIGS shallow donor density; (6) ionized acceptor concentration in the ordered vacancy compound (OVC) CIGS/buffer interface; and (7) back contact work-function. An increase in absorber shallow acceptor or a decrease in shallow donor density results in an increase in net carrier density and open-circuit voltage (V OC ). Further, a decrease in V OC is observed with an increase in the deep acceptors or neutral midgap defects in the CIGS due to higher charge carrier recombination. A change of CBO from spike to cliff condition is a dominant mechanism of decreasing VOC with an interface defect density of 10 12 cm -2 . The minimum depletion width is found to be specifically sensitive to CBO and interface defect density. An inflection in the capacitance–voltage curves (in reverse bias) is observed with simultaneous increase in bulk deep acceptor density and shallow donor density near the back contact.

14 SOLAR ENERGY↗

Relating Hydro–Mechanical and Elastodynamic Properties of Dynamically Stressed Tensile–Fractured Rock in Relation to Applied Normal Stress, Fracture Aperture, and Contact Area

We exploit nonlinear elastodynamic properties of fractured rock to probe the micro-scale mechanics of fractures and understand the relation between fluid transport and fracture aperture under dynamic stressing. Experiments were conducted on rough, tensile-fractured Westerly granite subject to triaxial stresses. We measure fracture permeability for steady-state fluid flow with deionized water. Pore pressure oscillations are applied at amplitudes ranging from 0.2 to 1 MPa at 1 Hz frequency. During dynamic stressing we transmit ultrasonic signals through the fracture using an array of piezoelectric transducers (PZTs) to monitor evolution of interface properties. We examine the influence of fracture aperture and contact area by conducting measurements at effective normal stresses of 10–20 MPa. Additionally, the evolution of contact area with stress is characterized using pressure sensitive film. These experiments are conducted separately with the same fracture and map contact area at stresses from 9 to 21 MPa. The measurements are a proxy for “true” contact area for the fracture surface and we relate them to elastic properties using the calculated PZT sensor footprints via numerical modeling of Fresnel zones. We compare the elastodynamic response of the fracture using the stress-induced changes in ultrasonic wave velocities for transmitter-receiver pairs to image spatial variations in contact properties. We show that nonlinear elasticity and permeability enhancement decrease with increasing normal stress. Additionally, post-oscillation wave velocity and permeability exhibit quick recoveries toward pre-oscillation values. Estimates of fracture contact area (global and local) demonstrate that the elastodynamic and permeability responses are dominated by fracture topology.

58 GEOSCIENCES↗

Surface and Interface Study of PdCr/SiC Schottky Diode Gas Sensor Annealed at 425 C

The surface and interface properties of Pd(sub 0.9)Cr(sub 0.1/SiC Schottky diode gas sensor both before and after annealing are investigated using Auger Electron Spectroscopy (AES), Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS). At room temperature the alloy reacted with SiC and formed Pd(sub x)Si only in a very narrow interfacial region. After annealing for 250 hours at 425 deg. C, the surface of the Schottky contact area has much less silicon and carbon contamination than that found on the surface of an annealed Pd/SiC structure. Pd(sub x)Si formed at a broadened interface after annealing, but a significant layer of alloy film is still free of silicon and carbon. The chromium concentration with respect to palladium is quite uniform down to the deep interface region. A stable catalytic surface and a clean layer of Pd(sub 0.9)Cr(sub 0.1) film are likely responsible for significantly improved device sensitivity.

Chen, Liang-Yu↗