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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Hysteresis-free high-temperature precise bimorph actuators produced by direct bonding of lithium niobate wafers

The current paper presents a piezoelectric bimorph actuator produced by direct bonding of lithium niobate wafers with the mirrored Y and Z axes. Direct bonding technology allowed to fabricate bidomain plate with precise positioning of ideally flat domain boundary. By optimizing the cutting angle (128° Y-cut), the piezoelectric constant became as large as 27.3 pC/N. Investigation of voltage dependence of bending displacement confirmed that bimorph actuator has excellent linearity and hysteresis-free. Decrease of the applied voltage down to mV range showed the perfect linearity up to the sub-nm deflection amplitude. The frequency and temperature dependences of electromechanical transmission coefficient in wide temperature range (from 300 to 900 K) were investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The dependency of different stress-level SiN capping films and the optimization of D-SMT process for the device performance booster in Ge n-FinFETs

The capping stressed SiN film is one of the most important process steps for the dislocation stress memorization technique (D-SMT), which has been used widely in the current industry, for the electron mobility booster in the n-type transistor beyond the 32/28 nm technology node. In this work, we found that the different stress-level SiN capping films influence the crystal re-growth velocities along different directions including [100] and [110] directions in Ge a lot. It can be further used to optimize the dislocation angle in the transistor during the D-SMT process and then results in the largest channel stress distribution to boost the device performance in the Ge n-FinFETs. Based on the theoretical calculation and experimental demonstration, it shows that the Ge three dimensional (3D) n-FinFETs device performance is improved ∼55% with the usage of +3 GPa tensile stressed SiN capping film. The channel stress and dislocation angle is ∼2.5 GPa and 30°, measured by the atomic force microscope-Raman technique and transmission electron microscopy, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Task-based modeling and optimization of a cone-beam CT scanner for musculoskeletal imaging

Purpose: This work applies a cascaded systems model for cone-beam CT imaging performance to the design and optimization of a system for musculoskeletal extremity imaging. The model provides a quantitative guide to the selection of system geometry, source and detector components, acquisition techniques, and reconstruction parameters. Methods: The model is based on cascaded systems analysis of the 3D noise-power spectrum (NPS) and noise-equivalent quanta (NEQ) combined with factors of system geometry (magnification, focal spot size, and scatter-to-primary ratio) and anatomical background clutter. The model was extended to task-based analysis of detectability index (d') for tasks ranging in contrast and frequency content, and d' was computed as a function of system magnification, detector pixel size, focal spot size, kVp, dose, electronic noise, voxel size, and reconstruction filter to examine trade-offs and optima among such factors in multivariate analysis. The model was tested quantitatively versus the measured NPS and qualitatively in cadaver images as a function of kVp, dose, pixel size, and reconstruction filter under conditions corresponding to the proposed scanner. Results: The analysis quantified trade-offs among factors of spatial resolution, noise, and dose. System magnification (M) was a critical design parameter with strong effect on spatial resolution, dose, and x-ray scatter, and a fairly robust optimum was identified at M {approx} 1.3 for the imaging tasks considered. The results suggested kVp selection in the range of {approx}65-90 kVp, the lower end (65 kVp) maximizing subject contrast and the upper end maximizing NEQ (90 kVp). The analysis quantified fairly intuitive results--e.g., {approx}0.1-0.2 mm pixel size (and a sharp reconstruction filter) optimal for high-frequency tasks (bone detail) compared to {approx}0.4 mm pixel size (and a smooth reconstruction filter) for low-frequency (soft-tissue) tasks. This result suggests a specific protocol for 1 x 1 (full-resolution) projection data acquisition followed by full-resolution reconstruction with a sharp filter for high-frequency tasks along with 2 x 2 binning reconstruction with a smooth filter for low-frequency tasks. The analysis guided selection of specific source and detector components implemented on the proposed scanner. The analysis also quantified the potential benefits and points of diminishing return in focal spot size, reduced electronic noise, finer detector pixels, and low-dose limits of detectability. Theoretical results agreed quantitatively with the measured NPS and qualitatively with evaluation of cadaver images by a musculoskeletal radiologist. Conclusions: A fairly comprehensive model for 3D imaging performance in cone-beam CT combines factors of quantum noise, system geometry, anatomical background, and imaging task. The analysis provided a valuable, quantitative guide to design, optimization, and technique selection for a musculoskeletal extremities imaging system under development.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Control-Affine Schrödinger Bridge and Generalized Bohm Potential

From a stochastic control perspective, the Schrödinger bridge is a density-valued continuous curve parameterized by time that connects a given pair of initial and terminal probability densities via minimum effort controlled Brownian motion. The control-affine Schrödinger bridge extends this idea to a generic control-affine Itô diffusion, possibly with an additive state cost. Here, in this letter, we recast the necessary conditions of optimality for the control-affine Schrödinger bridge problem as a two point boundary value problem for a quantum mechanical Schrödinger PDE with complex potential. This complex-valued potential is a generalization of the real-valued Bohm potential in quantum mechanics. Our derived potential is akin to the optical potential in nuclear physics where the real part of the potential encodes elastic scattering (transmission of wave function), and the imaginary part encodes inelastic scattering (absorption of wave function). The key takeaway is that the process noise that drives the evolution of probability densities induces an absorbing medium in the evolution of wave function. These results make new connections between control theory and non-equilibrium statistical mechanics through the lens of quantum mechanics.

Markov processes↗
DOE OSTI2019

PdMo bimetallene for oxygen reduction catalysis

The efficient interconversion of chemicals and electricity through electrocatalytic processes is central to many renewable-energy initiatives. The sluggish kinetics of the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) has long posed one of the biggest challenges in this field, and electrocatalysts based on expensive platinum-group metals are often required to improve the activity and durability of these reactions. The use of alloyingsurface strain and optimized coordination environments has resulted in platinum-based nanocrystals that enable very high ORR activities in acidic media; however, improving the activity of this reaction in alkaline environments remains challenging because of the difficulty in achieving optimized oxygen binding strength on platinum-group metals in the presence of hydroxide. Here we show that PdMo bimetallene—a palladium–molybdenum alloy in the form of a highly curved and sub-nanometre-thick metal nanosheet—is an efficient and stable electrocatalyst for the ORR and the OER in alkaline electrolytes, and shows promising performance as a cathode in Zn–air and Li–air batteries. The thin-sheet structure of PdMo bimetallene enables a large electrochemically active surface area (138.7 square metres per gram of palladium) as well as high atomic utilization, resulting in a mass activity towards the ORR of 16.37 amperes per milligram of palladium at 0.9 volts versus the reversible hydrogen electrode in alkaline electrolytes. This mass activity is 78 times and 327 times higher than those of commercial Pt/C and Pd/C catalysts, respectively, and shows little decay after 30,000 potential cycles. Density functional theory calculations reveal that the alloying effect, the strain effect due to the curved geometry, and the quantum size effect due to the thinness of the sheets tune the electronic structure of the system for optimized oxygen binding. Finally, given the properties and the structure–activity relationships of PdMo metallene, we suggest that other metallene materials could show great promise in energy electrocatalysis.

25 ENERGY STORAGE↗
DOE OSTI2014

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

We present an efficient and highly accurate GP-GPU implementation of our community code, PuReMD, for reactive molecular dynamics simulations using the ReaxFF force field. PuReMD and its incorporation into LAMMPS (Reax/C) is used by a large number of research groups worldwide for simulating diverse systems ranging from biomembranes to explosives (RDX) at atomistic level of detail. The sub-femtosecond time-steps associated with ReaxFF strongly motivate significant improvements to per-timestep simulation time through effective use of GPUs. This paper presents, in detail, the design and implementation of PuReMD-GPU, which enables ReaxFF simulations on GPUs, as well as various performance optimization techniques we developed to obtain high performance on state-of-the-art hardware. Comprehensive experiments on model systems (bulk water and amorphous silica) are presented to quantify the performance improvements achieved by PuReMD-GPU and to verify its accuracy. In particular, our experiments show up to 16× improvement in runtime compared to our highly optimized CPU-only single-core ReaxFF implementation. PuReMD-GPU is a unique production code, and is currently available on request from the authors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Synchronization and Characterization of an Ultra-Short Laser for Photoemission and Electron-Beam Diagnostics Studies at a Radio Frequency Photoinjector

A commercially-available titanium-sapphire laser system has recently been installed at the Fermilab A0 photoinjector laboratory in support of photoemission and electron beam diagnostics studies. The laser system is synchronized to both the 1.3-GHz master oscillator and a 1-Hz signal use to trigger the radiofrequency system and instrumentation acquisition. The synchronization scheme and performance are detailed. Long-term temporal and intensity drifts are identified and actively suppressed to within 1 ps and 1.5%, respectively. Measurement and optimization of the laser's temporal profile are accomplished using frequency-resolved optical gating.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Optimization of excitation transfer in a spin chain

A revised formulation of the problem of fastest transfer of the excitation in a spin chain is considered on the base of Shrödinger equation which Hamiltonian depends linearly on control. It is taken into account that the excitation of the first or last spin means that it has greatest amplitude equal to the chain invariant whereas its phase is undefined and can be considered as an additional control variable. The role of this additional control is analyzed via transformation of the original problem with unbounded linear control to the regular derived problem known from the theory of degenerate problems [1, 2], in the same way as in [2]. The overall procedure is demonstrated in computational experiments with the use of visual examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Stochastic approximation methods-Powerful tools for simulation and optimization: A survey of some recent work on multi-agent systems and cyber-physical systems

Stochastic approximation methods have found extensive and diversified applications. Recent emergence of networked systems and cyber-physical systems has generated renewed interest in advancing stochastic approximation into a general framework to support algorithm development for information processing and decisions in such systems. This paper presents a survey on some recent developments in stochastic approximation methods and their applications. Using connected vehicles in platoon formation and coordination as a platform, we highlight some traditional and new methodologies of stochastic approximation algorithms and explain how they can be used to capture essential features in networked systems. Distinct features of networked systems with randomly switching topologies, dynamically evolving parameters, and unknown delays are presented, and control strategies are provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Gap plasmon resonator arrays for unidirectional launching and shaping of surface plasmon polaritons

We report the design and experimental realization of a type of miniaturized device for efficient unidirectional launching and shaping of surface plasmon polaritons (SPPs). Each device consists of an array of evenly spaced gap plasmon resonators with varying dimensions. Particle swarm optimization is used to achieve a theoretical two-dimensional launching efficiency of about 51%, under the normal illumination of a 5-μm waist Gaussian beam at 780 nm. By modifying the wavefront of the SPPs, unidirectional SPPs with focused, Bessel, and Airy profiles are launched and imaged with leakage radiation microscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The radiation protection principles model as a tool in the e-waste procedures

The electrical and electronic waste (e-waste) management is a global environmental problem dominated by the precautionary principle application, resulted to preliminary and ambiguous potential adverse effects, of extensive scientific uncertainty. In order to overcome the detected stochastic effects confusions in this field, we propose the inclusion of the principles of justification-optimization-limitation and of prudent avoidance. This model is already, established in radiation protection, so that toxicity as a result of the e-waste management would decrease, whilst the precious metals would be saved. We, further, resolve the classification of rejected items as reusable or as waste, so that the procedure of dismantling and recycling becomes easier, and the collecting-transporting-placement at an e-waste landfill would be safer. In conclusion, our proposing pattern in the e-waste management enforces the sustainable reducing-reusing-recycling, saves time/money and advances safety by including more sources of e-waste (military, medical etc) that were excluded previously.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A simulation-optimization model for Stone column-supported embankment stability considering rainfall effect

Landslide due to rainfall has been and continues to be one of the most important concerns of geotechnical engineering. The paper presents the variation of factor of safety of stone column-supported embankment constructed over soft soil due to change in water level for an incessant period of rainfall. A combined simulation-optimization based methodology has been proposed to predict the critical surface of failure of the embankment and to optimize the corresponding factor of safety under rainfall conditions using an evolutionary genetic algorithm NSGA-II (Non-Dominated Sorted Genetic Algorithm-II). It has been observed that the position of water table can be reliably estimated with varying periods of infiltration using developed numerical method. The parametric study is presented to study the optimum factor of safety of the embankment and its corresponding critical failure surface under the steady-state infiltration condition. Results show that in case of floating stone columns, period of infiltration has no effect on factor of safety. Even critical failure surfaces for a particular floating column length remain same irrespective of rainfall duration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermal analysis for laser selective removal of metallic single-walled carbon nanotubes

Single-walled carbon nanotubes (SWNTs) have been envisioned as one of the best candidates for future semiconductors due to their excellent electrical properties and ample applications. However, SWNTs grow as mixture of both metallic and semiconducting tubes and this heterogeneity hampers their practical applications. Laser radiation shows promises to remove metallic SWNTs (m-SWNTs) in air under an appropriate condition. We established a scaling law, validated by finite element simulations, for the temperature rise of m-SWNTs under a pulsed laser with a Gaussian spot. It is shown that the maximum normalized m-SWNT temperature rise only depends on two non-dimensional parameters: the normalized pulse duration time and the normalized interfacial thermal resistance. In addition, the maximum temperature rise is inversely proportional to the square of spot size and proportional to the incident laser power. These results are very helpful to understand the underlying physics associated with the removal process and provides easily interpretable guidelines for further optimizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Optimization of Nano-Carbon Materials for Hydrogen Sorption

Research undertaken has added to the understanding of several critical areas, by providing both negative answers (and therefore eliminating expensive further studies of unfeasible paths) and positive feasible options for storage. Theoretical evaluation of the early hypothesis of storage on pure carbon single wall nanotubes (SWNT) has been scrutinized with the use of comprehensive computational methods (and experimental tests by the Center partners), and demonstrated that the fundamentally weak binding energy of hydrogen is not sufficiently enhanced by the SWNT curvature or even defects, which renders carbon nanotubes not practical media. More promising direction taken was towards 3-dimensional architectures of high porosity where concurrent attraction of H2 molecule to surrounding walls of nano-scale cavities can double or even triple the binding energy and therefore make hydrogen storage feasible even at ambient or somewhat lower temperatures. An efficient computational tool has been developed for the rapid capacity assessment combining (i) carbon-foam structure generation, (ii) accurate empirical force fields, with quantum corrections for the lightweight H2, and (iii) grand canonical Monte Carlo simulation. This made it possible to suggest optimal designs for carbon nanofoams, obtainable via welding techniques from SWNT or by growth on template-zeolites. As a precursor for 3D-foams, we have investigated experimentally the synthesis of VANTA (Vertically Aligned NanoTube Arrays). This can be used for producing nano-foams. On the other hand, fluorination of VANTA did not show promising increase of hydrogen sorption in several tests and may require further investigation and improvements. Another significant result of this project was in developing a fundamental understanding of the elements of hydrogen spillover mechanisms. The benefit of developed models is the ability to foresee possible directions for further improvement of the spillover mechanism.

08 HYDROGEN↗
NASA NTRS2003

Quantum Adiabatic Algorithms and Large Spin Tunnelling

We provide a theoretical study of the quantum adiabatic evolution algorithm with different evolution paths proposed in this paper. The algorithm is applied to a random binary optimization problem (a version of the 3-Satisfiability problem) where the n-bit cost function is symmetric with respect to the permutation of individual bits. The evolution paths are produced, using the generic control Hamiltonians H (r) that preserve the bit symmetry of the underlying optimization problem. In the case where the ground state of H(0) coincides with the totally-symmetric state of an n-qubit system the algorithm dynamics is completely described in terms of the motion of a spin-n/2. We show that different control Hamiltonians can be parameterized by a set of independent parameters that are expansion coefficients of H (r) in a certain universal set of operators. Only one of these operators can be responsible for avoiding the tunnelling in the spin-n/2 system during the quantum adiabatic algorithm. We show that it is possible to select a coefficient for this operator that guarantees a polynomial complexity of the algorithm for all problem instances. We show that a successful evolution path of the algorithm always corresponds to the trajectory of a classical spin-n/2 and provide a complete characterization of such paths.

Boulatov, A.↗
DOE OSTI2014

Study of valence-band intersublevel transitions in InAs/GaAs quantum dots-in-well infrared photodetectors

The n-type quantum dot (QD) and dots-in-well (DWELL) infrared photodetectors, in general, display bias-dependent multiple-band response as a result of optical transitions between different quantum levels. Here, we present a unique characteristic of the p-type hole response, a well-preserved spectral profile, due to the much reduced tunneling probability of holes compared to electrons. This feature remains in a DWELL detector, with the dominant transition contributing to the response occurring between the QD ground state and the quantum-well states. The bias-independent response will benefit applications where single-color detection is desired and also allows achieving optimum performance by optimizing the bias.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamics of superconducting qubit relaxation times

Superconducting qubits are a leading candidate for quantum computing but display temporal fluctuations in their energy relaxation times T 1 . This introduces instabilities in multi-qubit device performance. Furthermore, autocorrelation in these time fluctuations introduces challenges for obtaining representative measures of T 1 for process optimization and device screening. These T 1 fluctuations are often attributed to time varying coupling of the qubit to defects, putative two level systems (TLSs). In this work, we develop a technique to probe the spectral and temporal dynamics of T 1 in single junction transmons by repeated T 1 measurements in the frequency vicinity of the bare qubit transition, via the AC-Stark effect. Across 10 qubits, we observe strong correlations between the mean T 1 averaged over approximately nine months and a snapshot of an equally weighted T 1 average over the Stark shifted frequency range. These observations are suggestive of an ergodic-like spectral diffusion of TLSs dominating T 1 , and offer a promising path to more rapid T 1 characterization for device screening and process optimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗