Charge compensation in rare-earth Praseodymium (Pr3+) doped SrTiO3 plays an important role in determining the overall photoluminescence properties of the system. Here, the Pr3+ doping behavior in SrTiO3 grain boundaries (GBs) is analyzed using aberration corrected scanning transmission electron microscopy. The presence of Pr3+ induces structural variations and changes the statistical prevalence of the GB structures. In contrast to the assumption that Pr3+ substitutes on the Sr site in the bulk, Pr3+ is found to substitute on both Sr and Ti sites inside the GBs, with the highest concentration at the Ti sites. This amphoteric doping behavior in the boundary plane is further confirmed by first principles theoretical calculations.
In this study, the self-magnetic-pinch diode is being developed as an intense electron beam source for pulsed-power-driven x-ray radiography. The basic operation of this diode has long been understood in the context of pinched diodes, including the dynamic effect that the diode impedance decreases during the pulse due to electrode plasma formation and expansion. Experiments being conducted at Sandia National Laboratories' RITS-6 accelerator are helping to characterize these plasmas using time-resolved and time-integrated camera systems in the x-ray and visible. These diagnostics are analyzed in conjunction with particle-in-cell simulations of anode plasma formation and evolution. The results confirm the long-standing theory of critical-current operation with the addition of a time-dependent anode-cathode gap length. The results may suggest that anomalous impedance collapse is driven by increased plasma radial drift, leading to larger-than-average ion vr × Bθ acceleration into the gap.
Two finite element models are used to investigate the behavior of aluminum/silicon carbide thin-film layered composites with imperfect internal geometry when subjected to various loadings. In both models, undulating layers are represented by regular waveforms with various amplitudes, wavelengths, and phase offsets. First, uniaxial compressive loading of the composite is considered. The modulus and stress/strain response of the composite is sensitive to both loading direction and frequency of the undulation. Second, the nanoindentation response of the composite is investigated. The derived hardness and modulus are shown to be sensitive to the presence of undulating layers and the relative size of the indenter to the undulation. Undulating layers create bands of tensile and compressive stress in the indentation direction that are significantly different from the flat layers. The amount of equivalent plastic strain in the Al layers is increased by the presence of undulating layers. The correlations between the two forms of loading, and the implications to composite property measurement are carefully examined in this study.
Polycarbonate is a desirable material for many applications due to its favorable mechanical and optical properties. Here, we report a simple, safe, environmentally friendly aqueous method that uses diamines to functionalize a polycarbonate surface with amino groups. The use of water as the solvent for the functionalization ensures that solvent induced swelling does not affect the optical or mechanical properties of the polycarbonate. We characterize the efficacy of the surface amination using X-ray photo spectroscopy, Fourier transform infrared spectroscopy (FT-IR), atomic force microscopy (AFM), and contact angle measurements. Furthermore, we demonstrate the ability of this facile method to serve as a foundation upon which other functionalities may be attached, including antifouling coatings and oriented membrane proteins. (Chemical Presented).
We have carried out a systematic study of the tilted magnetic field induced anisotropy at the Landau level filling factor ν=5/2 in a series of high quality GaAs quantum wells, where the setback distance (d) between the modulation doping layer and the GaAs quantum well is varied from 33 to 164 nm. We have observed that in the sample of the smallest d, electronic transport is anisotropic when the in-plane magnetic field (Bip) is parallel to the [1-10] crystallographic direction, but remains more or less isotropic when Bip[110]. In contrast, in the sample of largest d, electronic transport is anisotropic in both crystallographic directions. Our results clearly show that the modulation doping layer plays an important role in the tilted field induced ν=5/2 anisotropy.
Several recent publications have shown that hardware faults in the memory subsystem are commonplace. These faults are predicted to become more frequent in future systems that contain orders of magnitude more DRAM and SRAM than found in current memory subsystems. These memory subsystems will need to provide resilience techniques to tolerate these faults when deployed in high-performance computing systems and data centers containing tens of thousands of nodes. Therefore, it is critical to understand the efficacy of current hardware resilience techniques to determine whether they will be suitable for future systems. In this paper, we present a study of DRAM and SRAM faults and errors from the field. We use data from two leadership-class high-performance computer systems to analyze the reliability impact of hardware resilience schemes that are deployed in current systems. Our study has several key findings about the efficacy of many currently-deployed reliability techniques such as DRAM ECC, DDR address/command parity, and SRAM ECC and parity. We also perform a methodological study, and find that counting errors instead of faults, a common practice among researchers and data center operators, can lead to incorrect conclusions about system reliability. Finally, we use our data to project the needs of future large-scale systems. We find that SRAM faults are unlikely to pose a significantly larger reliability threat in the future, while DRAM faults will be a major concern and stronger DRAM resilience schemes will be needed to maintain acceptable failure rates similar to those found on today's systems.
We found that the mathematically correct specification of a fractional differential equation on a bounded domain requires specification of appropriate boundary conditions, or their fractional analogue. In this paper we discuss the application of nonlocal diffusion theory to specify well-posed fractional diffusion equations on bounded domains.
Dynamic control of thermal transport in solid-state systems is a transformative capability with the promise to propel technologies including phononic logic, thermal management, and energy harvesting. A solid-state solution to rapidly manipulate phonons has escaped the scientific community. We demonstrate active and reversible tuning of thermal conductivity by manipulating the nanoscale ferroelastic domain structure of a Pb(Zr0.3Ti0.7)O3 film with applied electric fields. With subsecond response times, the room-temperature thermal conductivity was modulated by 11%.
Metallic nanocavities with deep subwavelength mode volumes can lead to dramatic changes in the behavior of emitters placed in their vicinity. This collocation and interaction often leads to strong coupling. Here, we present for the first time experimental evidence that the Rabi splitting is directly proportional to the electrostatic capacitance associated with the metallic nanocavity. The system analyzed consists of different metamaterial geometries with the same resonance wavelength coupled to intersubband transitions in quantum wells.
Infrared thermal emission from metals has important energy applications in thermophotovoltaics, radiative cooling, and lighting. Unfortunately, the emissivity of flat metal films is close to zero because the screening effect prevents metals' fluctuating currents from emitting to the far field. As a result, metal films are often used as reflecting mirrors instead of thermal emitters. Recently, nanostructured metals, such as metamaterials, have emerged as an interesting way to enhance and to spectrally control thermal emission based on plasmonic resonant effects. However, they require sophisticated lithography. Here, we proposed and experimentally demonstrated a completely different mechanism to achieve spectrally selective metallic emitters based on a tunneling effect. This effect allows a simple flat metal film to achieve a near-unity emissivity with controlled spectral selectivity for efficient heat-to-light energy conversion.
Current-voltage (IV) characteristics of two AlGaN-based deep ultraviolet (DUV) light-emitting diodes (LEDs) with differing densities of open-core threading dislocations (nanopipes) are analyzed. A three-diode circuit is simulated to emulate the forward-bias IV characteristics of the DUV-LEDs, but is only able to accurately model the lower leakage current, lower nanopipe density DUV-LED. It was found that current leakage through the nanopipes in these structures is rectifying, despite nanopipes being previously established as inherently n-type. Using defect-sensitive etching, the nanopipes are revealed to terminate within the p-type GaN capping layer of the DUV-LEDs. The circuit model is modified to account for another p-n junction between the n-type nanopipes and the p-type GaN, and an excellent fit to the forward-bias IV characteristics of the leaky DUV-LED is achieved.
An intuitive realization of a qubit is an electron charge at two well-defined positions of a double quantum dot. This qubit is simple and has the potential for high-speed operation because of its strong coupling to electric fields. However, charge noise also couples strongly to this qubit, resulting in rapid dephasing at all but one special operating point called the 'sweet spot'. In previous studies d.c. voltage pulses have been used to manipulate semiconductor charge qubits but did not achieve high-fidelity control, because d.c. gating requires excursions away from the sweet spot. Here, by using resonant a.c. microwave driving we achieve fast (greater than gigahertz) and universal single qubit rotations of a semiconductor charge qubit. The Z-axis rotations of the qubit are well protected at the sweet spot, and we demonstrate the same protection for rotations about arbitrary axes in the X-Y plane of the qubit Bloch sphere. We characterize the qubit operation using two tomographic approaches: standard process tomography and gate set tomography. Both methods consistently yield process fidelities greater than 86% with respect to a universal set of unitary single-qubit operations.
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.
We present atomistic simulations of a single PNIPAM-alkyl copolymer surfactant in aqueous solution at temperatures below and above the LCST of PNIPAM. We compare properties of the surfactant with pure PNIPAM oligomers of similar lengths, such as the radius of gyration and solvent accessible surface area, to determine the differences in their structures and transition behavior. We also explore changes in polymer-polymer and polymer-water interactions, including hydrogen bond formation. The expected behavior is observed in the pure PNIPAM oligomers, where the backbone folds onto itself above the LCST in order to shield the hydrophobic groups from water. The surfactant, on the other hand, does not show much conformational change as a function of temperature, but instead folds to bring the hydrophobic alkyl tail and PNIPAM headgroup together at all temperatures. The atomic detail available from these simulations offers important insight into understanding how the transition behavior is changed in PNIPAM-based systems.
Here we describe the homogeneous substitution of Mn, Fe and Co at various levels into a prototypical metal-organic framework (MOF), namely Cu-BTC (HKUST-1), and the effect of that substitution on preferential gas sorption. Using a combination of density functional theory (DFT) calculations, postsynthetic metal substitutions, materials characterization, and gas sorption testing, we demonstrate that the identity of the metal ion has a quantifiable effect on their oxygen and nitrogen sorption properties at cryogenic temperatures. An excellent correlation is found between O2/N2 selectivities determined experimentally at 77 K and the difference in O2 and N2 binding energies calculated from DFT modeling data: Mn > Fe > Co > Cu. Room temperature gas sorption studies were also performed and correlated with metal substitution. The Fe-exchanged sample shows a significantly higher nitrogen isosteric heat of adsorption at temperatures close to ambient conditions (273 K - 298 K) as compared to all other metals studied, indicative of favorable interactions between N2 and coordinatively unsaturated Fe metal centers. Furthermore, differences in gas adsorption results at cryogenic and room temperatures are evident; they are explained by comparing experimental results with DFT binding energies (0 K) and room temperature Grand Canonical Monte Carlo simulations.
This memo derives a particular use of a rate-dependent, perfectly plastic Von Mises Plasticity constitutive model that represents a Newtonian (or Bingham) fluid. Only two parameters are needed: the viscosity and bulk modulus to complete the model parameterization. Under certain deformations, the model exactly represents a Newtonian fluid. Under others, the model shear thins. A Newtonian fluid representation may be used in confined flow applications in which a fluid-solid interaction is desired but code coupling is not.
We study the interplay between the contributions of electron thermal flux and interface scattering to the Kapitza conductance across metal-metal interfaces through measurements of thermal conductivity of copper-niobium multilayers. Thermal conductivities of copper-niobium multilayer films of period thicknesses ranging from 5.4 to 96.2 nm and sample thicknesses ranging from 962 to 2677 nm are measured by time-domain thermoreflectance over a range of temperatures from 78 to 500 K. The Kapitza conductances between the Cu and Nb interfaces in multilayer films are determined from the thermal conductivities using a series resistor model and are in good agreement with the electron diffuse mismatch model. Our results for the thermal boundary conductance between Cu and Nb are compared to literature values for the thermal boundary conductance across Al-Cu and Pd-Ir interfaces, and demonstrate that the interface conductance in metallic systems is dictated by the temperature derivative of the electron energy flux in the metallic layers, rather than electron mean free path or scattering processes at the interface.
Ardelean, Emil V.; Babška, Vit; Goodding, James C.; Coombs, Douglas M.; Robertson, Lawrence M.; Lane, Steven A.
Lessons learned during a study on the effects that electrical power and signal wiring harness cables introduce on the dynamic response of precision spacecraft is presented, along with the most significant results. The study was a three year effort to discover a set of practical approaches for updating well-defined dynamic models of harness-free structures where knowledge of the cable type, position, and tie-down method are known. Although cables are found on every satellite, the focus was on precision, low damping, and very flexible structures. Obstacles encountered, classified as tangents, rabbit holes, and dead ends, offer practical lessons for structural dynamics research. The paper traces the historical, experiential progression of the project, describing how the obstacles affected the project. First, methods were developed to estimate cable properties. Problems were encountered because of the flexible, highly damped nature of cables.Abeam was used as a test article to validate experimentally derived cable properties and to refine the assumptions regarding boundary conditions.Aspacecraft bus-like panel with cables attached was designed, and finite element models were developed and validated through experiment. Various paths were investigated at each stage before a consistent test and analysis methodology was developed.
In this article, a negative-index metamaterial prism based on a composite unit cell containing a split-ring resonator and a z-dipole is designed and simulated. The design approach combines simulations of a single unit cell to identify the appropriate cell design (yielding the desired negative-index behavior) together with subcell modeling (which simplifies the mesh representation of the resonator geometry and allows for a larger number of resonator cells to be handled). In addition to describing the methodology used to design a n = -1 refractive index prism, results including the effective-medium parameters, the far-field scattered patterns, and the near-zone field distributions corresponding to a normally incident plane-wave excitation of the prism are presented.
We report an evaluation of the accuracy of combinations of models that estimate plane-of-array (POA) irradiance from measured global horizontal irradiance (GHI). This estimation involves two steps: 1) decomposition of GHI into direct and diffuse horizontal components and 2) transposition of direct and diffuse horizontal irradiance (DHI) to POA irradiance. Measured GHI and coincident measured POA irradiance from a variety of climates within the United States were used to evaluate combinations of decomposition and transposition models. A few locations also had DHI measurements, allowing for decoupled analysis of either the decomposition or the transposition models alone. Results suggest that decomposition models had mean bias differences (modeled versus measured) that vary with climate. Transposition model mean bias differences depended more on the model than the location. When only GHI measurements were available and combinations of decomposition and transposition models were considered, the smallest mean bias differences were typically found for combinations which included the Hay/Davies transposition model.
In this paper, two- and three-dimensional direct numerical simulations (DNS) of autoignition phenomena in stratified dimethyl-ether (DME)/air turbulent mixtures are performed. A reduced DME oxidation mechanism, which was obtained using rigorous mathematical reduction and stiffness removal procedure from a detailed DME mechanism with 55 species, is used in the present DNS. The reduced DME mechanism consists of 30 chemical species. This study investigates the fundamental aspects of turbulence-mixing-autoignition interaction occurring in homogeneous charge compression ignition (HCCI) engine environments. A homogeneous isotropic turbulence spectrum is used to initialize the velocity field in the domain. The computational configuration corresponds to a constant volume combustion vessel with inert mass source terms added to the governing equations to mimic the pressure rise due to piston motion, as present in practical engines. DME autoignition is found to be a complex three-staged process; each stage corresponds to a distinct chemical kinetic pathway. The distinct role of turbulence and reaction in generating scalar gradients and hence promoting molecular transport processes are investigated. By applying numerical diagnostic techniques, the different heat release modes present in the igniting mixture are identified. In particular, the contribution of homogeneous autoignition, spontaneous ignition front propagation, and premixed deflagration towards the total heat release are quantified.
The flow over an open aircraft bay is often represented in a wind tunnel with a cavity. In flight, this flow is unconfined, though in experiments, the cavity is surrounded by wind tunnel walls. If untreated, wind tunnel wall effects can lead to significant distortions of cavity acoustics in subsonic flows. To understand and mitigate these cavity–tunnel interactions, a parametric approach was taken for flow over an L/D = 7 cavity at Mach numbers 0.6–0.8. With solid tunnel walls, a dominant cavity tone was observed, likely due to an interaction with a tunnel duct mode. An acoustic liner opposite the cavity decreased the amplitude of the dominant mode and its harmonics, a result observed by previous researchers. Acoustic dampeners were also placed in the tunnel sidewalls, which further decreased the dominant mode amplitudes and peak amplitudes associated with nonlinear interactions between cavity modes. This indicates that cavity resonance can be altered by tunnel sidewalls and that spanwise coupling should be addressed when conducting subsonic cavity experiments. Though mechanisms for dominant modes and nonlinear interactions likely exist in unconfined cavity flows, these effects can be amplified by the wind tunnel walls.
Current commercial software tools for transmission and generation investment planning have limited stochastic modeling capabilities. Because of this limitation, electric power utilities generally rely on scenario planning heuristics to identify potentially robust and cost effective investment plans for a broad range of system, economic, and policy conditions. Several research studies have shown that stochastic models perform significantly better than deterministic or heuristic approaches, in terms of overall costs. However, there is a lack of practical solution techniques to solve such models. In this paper we propose a scalable decomposition algorithm to solve stochastic transmission and generation planning problems, respectively considering discrete and continuous decision variables for transmission and generation investments. Given stochasticity restricted to loads and wind, solar, and hydro power output, we develop a simple scenario reduction framework based on a clustering algorithm, to yield a more tractable model. The resulting stochastic optimization model is decomposed on a scenario basis and solved using a variant of the Progressive Hedging (PH) algorithm. We perform numerical experiments using a 240-bus network representation of the Western Electricity Coordinating Council in the US. Although convergence of PH to an optimal solution is not guaranteed for mixed-integer linear optimization models, we find that it is possible to obtain solutions with acceptable optimality gaps for practical applications. Our numerical simulations are performed both on a commodity workstation and on a high-performance cluster. The results indicate that large-scale problems can be solved to a high degree of accuracy in at most 2 h of wall clock time.
Elastomers are often degraded when exposed to air or high humidity for extended times (years to decades). Lifetime estimates normally involve extrapolating accelerated aging results made at higher than ambient environments. Several potential problems associated with such studies are reviewed, and experimental and theoretical methods to address them are provided. The importance of verifying time–temperature superposition of degradation data is emphasized as evidence that the overall nature of the degradation process remains unchanged versus acceleration temperature. The confounding effects that occur when diffusion-limited oxidation (DLO) contributes under accelerated conditions are described, and it is shown that the DLO magnitude can be modeled by measurements or estimates of the oxygen permeability coefficient (POx) and oxygen consumption rate (Φ). POx and Φ measurements can be influenced by DLO, and it is demonstrated how confident values can be derived. In addition, several experimental profiling techniques that screen for DLO effects are discussed. Values of Φ taken from high temperature to temperatures approaching ambient can be used to more confidently extrapolate accelerated aging results for air-aged materials, and many studies now show that Arrhenius extrapolations bend to lower activation energies as aging temperatures are lowered. Furthermore, best approaches for accelerated aging extrapolations of humidity-exposed materials are also offered.
First-principles density-functional theory calculations are used to study the atomistic structure, structural energetics, and electron density near the O monovacancy (VOn; n = 0,1+,2+) in both bulk, amorphous tantalum pentoxide (a-Ta2O5), and also at vacuum and metallic Ta interfaces. We calculate multivariate vacancy formation energies to evaluate stability as a function of oxidation state, distance from interface plane, and Fermi energy. VOn of all oxidation states preferentially segregates at both Ta and vacuum interfaces, where the metallic interface exhibits global formation energy minima. In a-Ta2O5, VO0 is characterized by structural contraction and electron density localization, while VO2+ promotes structural expansion and is depleted of electron density. In contrast, interfacial VO0 and VO2+ show nearly indistinguishable ionic and electronic signatures indicative of a reduced VO center. Interfacial VO2+ extracts electron density from metallic Ta, indicating that VO2+ is spontaneously reduced at the expense of the metal. This oxidation/reduction behavior suggests careful selection and processing of both oxide layer and metal electrodes for engineering memristor device operation.
The CWL is a 1.9-acre remediated interim status landfill located in the southeastern corner of SNL/NM Technical Area III (Figures 2-1 and 2-2) undergoing post-closure care in accordance with the PCCP (NMED October 2009 and subsequent revisions). From 1962 until 1981, the CWL was used for the disposal of chemical and solid waste generated by SNL/NM research activities. Additionally, a small amount of radioactive waste was disposed of during the operational years. Disposal of liquid waste in unlined pits and trenches ended in 1981, and after 1982 all liquid waste disposal was terminated. From 1982 through 1985, only solid waste was disposed of at the CWL, and after 1985 all waste disposal ended. The CWL was also used as a hazardous waste drum-storage facility from 1981 to 1989. A summary of the CWL disposal history is presented in the Closure Plan (SNL/NM December 1992) along with a waste inventory based upon available disposal records and information.
Using High Performance Computing to Examine the Processes of Neurogenesis Underlying Pattern Separation/Completion of Episodic Information - Sandia researchers developed novel methods and metrics for studying the computational function of neurogenesis, thus generating substantial impact to the neuroscience and neural computing communities. This work could benefit applications in machine learning and other analysis activities.
This report provides two sets of calculations not presented in previous reports on the technical feasibility of spent nuclear fuel (SNF) disposal directly in dual-purpose canisters (DPCs): 1) thermal calculations for reference disposal concepts using larger 37-PWR size DPC-based waste packages, and 2) analysis and thermal calculations for underground vault-type storage and eventual disposal of DPCs. The reader is referred to the earlier reports (Hardin et al. 2011, 2012, 2013; Hardin and Voegele 2013) for contextual information on DPC direct disposal alternatives.
Using High Performance Computing to Examine the Processes of Neurogenesis Underlying Pattern Separation/Completion of Episodic Information - Sandia researchers developed novel methods and metrics for studying the computational function of neurogenesis,thus generating substantial impact to the neuroscience and neural computing communities. This work could benefit applications in machine learning and other analysis activities. The purpose of this project was to computationally model the impact of neural population dynamics within the neurobiological memory system in order to examine how subareas in the brain enable pattern separation and completion of information in memory across time as associated experiences.
The data described in this document consist of image files of shadowgraphs of astrophysically relevant laser driven blast waves. Supporting files include Mathematica notebooks containing design calculations, tabulated experimental data and notes, and relevant publications from the open research literature. The data was obtained on the Z-Beamlet laser from July to September 2014. Selected images and calculations will be published as part of a PhD dissertation and in associated publications in the open research literature, with Sandia credited as appropriate. The authors are not aware of any restrictions that could affect the release of the data.
ASC Level 2 Milestone FY 2013 continuation. L2 revealed memory pressures from using in situ analysis; Developed tools to determine memory usage; Reduced memory footprint by more than 50%.