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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Coherence area profiling in multi-spatial-mode squeezed states

The presence of multiple bipartite entangled modes in squeezed states generated by four-wave mixing enables ultra-trace sensing, imaging, and metrology applications that are impossible to achieve with single-spatial-mode squeezed states. For Gaussian seed beams, the spatial distribution of these bipartite entangled modes, or coherence areas, across each beam is largely dependent on the spatial modes present in the pump beam, but it has proven difficult to map the distribution of these coherence areas in frequency and space. We demonstrate an accessible method to map the distribution of the coherence areas within these twin beams. In addition, we also show that the pump shape can impart different noise properties to each coherence area, and that it is possible to select and detect coherence areas with optimal squeezing with this approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A general theory of interference fringes in x-ray phase grating imaging

Purpose: The authors note that the concept of the Talbot self-image distance in x-ray phase grating interferometry is indeed not well defined for polychromatic x-rays, because both the grating phase shift and the fractional Talbot distances are all x-ray wavelength-dependent. For x-ray interferometry optimization, there is a need for a quantitative theory that is able to predict if a good intensity modulation is attainable at a given grating-to-detector distance. In this work, the authors set out to meet this need. Methods: In order to apply Fourier analysis directly to the intensity fringe patterns of two-dimensional and one-dimensional phase grating interferometers, the authors start their derivation from a general phase space theory of x-ray phase-contrast imaging. Unlike previous Fourier analyses, the authors evolved the Wigner distribution to obtain closed-form expressions of the Fourier coefficients of the intensity fringes for any grating-to-detector distance, even if it is not a fractional Talbot distance. Results: The developed theory determines the visibility of any diffraction order as a function of the grating-to-detector distance, the phase shift of the grating, and the x-ray spectrum. The authors demonstrate that the visibilities of diffraction orders can serve as the indicators of the underlying interference intensity modulation. Applying the theory to the conventional and inverse geometry configurations of single-grating interferometers, the authors demonstrated that the proposed theory provides a quantitative tool for the grating interferometer optimization with or without the Talbot-distance constraints. Conclusions: In this work, the authors developed a novel theory of the interference intensity fringes in phase grating x-ray interferometry. This theory provides a quantitative tool in design optimization of phase grating x-ray interferometers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

The structures and magnetic properties of Co-Zr-B alloys near the composition of Co{sub 5}Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co{sub 11}Zr{sub 2}” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co{sub 5}Zr phase and larger than that of the low-temperature Co{sub 5.25}Zr phase. Our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities

We have recently introduced a diabatization scheme, which simultaneously fits and diabatizes adiabatic ab initio electronic wave functions, Zhu and Yarkony J. Chem. Phys. 140, 024112 (2014). The algorithm uses derivative couplings in the defining equations for the diabatic Hamiltonian, H{sup d}, and fits all its matrix elements simultaneously to adiabatic state data. This procedure ultimately provides an accurate, quantifiably diabatic, representation of the adiabatic electronic structure data. However, optimizing the large number of nonlinear parameters in the basis functions and adjusting the number and kind of basis functions from which the fit is built, which provide the essential flexibility, has proved challenging. In this work, we introduce a procedure that combines adiabatic state and diabatic state data to efficiently optimize the nonlinear parameters and basis function expansion. Further, we consider using direct properties based diabatizations to initialize the fitting procedure. To address this issue, we introduce a systematic method for eliminating the debilitating (diabolical) singularities in the defining equations of properties based diabatizations. We exploit the observation that if approximate diabatic data are available, the commonly used approach of fitting each matrix element of H{sup d} individually provides a starting point (seed) from which convergence of the full H{sup d} construction algorithm is rapid. The optimization of nonlinear parameters and basis functions and the elimination of debilitating singularities are, respectively, illustrated using the 1,2,3,4{sup 1}A states of phenol and the 1,2{sup 1}A states of NH{sub 3}, states which are coupled by conical intersections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Multi-fidelity Gaussian process regression for prediction of random fields

We propose a new multi-fidelity Gaussian process regression (GPR) approach for prediction of random fields based on observations of surrogate models or hierarchies of surrogate models. Our method builds upon recent work on recursive Bayesian techniques, in particular recursive co-kriging, and extends it to vector-valued fields and various types of covariances, including separable and non-separable ones. The framework we propose is general and can be used to perform uncertainty propagation and quantification in model-based simulations, multi-fidelity data fusion, and surrogate-based optimization. We demonstrate the effectiveness of the proposed recursive GPR techniques through various examples. Specifically, we study the stochastic Burgers equation and the stochastic Oberbeck–Boussinesq equations describing natural convection within a square enclosure. In both cases we find that the standard deviation of the Gaussian predictors as well as the absolute errors relative to benchmark stochastic solutions are very small, suggesting that the proposed multi-fidelity GPR approaches can yield highly accurate results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermal stability of boron nitride/silicon p-n heterojunction diodes

Heterojunctions of p-type cubic boron nitride (cBN) and n-type silicon with sp{sup 2}-bonded BN (sp{sup 2}BN) interlayers are fabricated under low-energy ion impact by plasma-enhanced chemical vapor deposition, and their rectification properties are studied at temperatures up to 573 K. The rectification ratio is increased up to the order of 10{sup 5} at room temperature by optimizing the thickness of the sp{sup 2}BN interlayer and the cBN fraction for suppressing the reverse leakage current. A highly rectifying p-type cBN/thick sp{sup 2}BN/n-type silicon junction diode shows irreversible rectification properties mainly characterized by a marked decrease in reverse current by an order of magnitude in an initial temperature ramp/down cycle. This irreversible behavior is much more reduced by conducting the cycle twice or more. The temperature-dependent properties confirm an overall increase in effective barrier heights for carrier injection and conduction by biasing at high temperatures, which consequently increases the thermal stability of the diode performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Hamiltonian purification

The problem of Hamiltonian purification introduced by Burgarth et al. [Nat. Commun. 5, 5173 (2014)] is formalized and discussed. Specifically, given a set of non-commuting Hamiltonians (h{sub 1}, …, h{sub m}) operating on a d-dimensional quantum system ℋ{sub d}, the problem consists in identifying a set of commuting Hamiltonians (H{sub 1}, …, H{sub m}) operating on a larger d{sub E}-dimensional system ℋ{sub d{sub E}} which embeds ℋ{sub d} as a proper subspace, such that h{sub j} = PH{sub j}P with P being the projection which allows one to recover ℋ{sub d} from ℋ{sub d{sub E}}. The notions of spanning-set purification and generator purification of an algebra are also introduced and optimal solutions for u(d) are provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗
DOE OSTI2020

Sputtered p-Type Cu x Zn 1– x S Back Contact to CdTe Solar Cells

As thin-film cadmium telluride (CdTe) solar cells gain prominence, one particular challenge is optimizing contacts and their interfaces to transfer charge without losses in efficiency. Back contact recombination is still significant and will prevent CdTe solar technology from reaching its full potential in device efficiency, and transparent back contacts have not been developed for bifacial solar technology or multijunction solar cells. To address these challenges, here we investigate sputtered Cu x Zn 1– x S as a p-type semi-transparent back contact material to thin-film polycrystalline CdTe solar cells at Cu concentrations x = 0.30, 0.45, and 0.60. This material is selected for its high hole conductivity (160–2120 S cm –1 ), wide optical band gap (2.25–2.75 eV), and variable ionization potential (approximately 6–7 eV) that can be aligned to that of CdTe. We report that without device optimization, CdTe solar cells with these Cu x Zn 1– x S back contacts perform as well as control cells with standard ZnTe:Cu back contacts. We observe no reduction in external quantum efficiency, low contact barrier heights of approximately 0.3 eV, and carrier lifetimes on par with those of baseline CdTe. These cells are relatively stable over one year in air, with V OC and efficiency of the x = 0.30 cell decreasing by only 1 and 3%, respectively. Using scanning electron microscopy and scanning transmission electron microscopy to investigate the Cu x Zn 1– x S/CdTe interface, we demonstrate that the Cu x Zn 1– x S layer segregates into a bilayer of Cu-Te-S and Zn-Cd-S, and thermodynamic reaction calculations support these findings. Despite its bilayer formation, the back contact still functions well. This investigation explains some of the physical mechanisms governing the device stack, inspires future work to understand interfacial chemistry and charge transfer, and elicits optimization to achieve higher-efficiency CdTe cells.

14 SOLAR ENERGY↗
NASA NTRS1996

Optical amplifiers for coherent lidar

We examine application of optical amplification to coherent lidar for the case of a weak return signal (a number of quanta of the return optical field close to unity). We consider the option that has been explored to date, namely, incorporation of an optical amplifier operated in a linear manner located after reception of the signal and immediately prior to heterodyning and photodetection. We also consider alternative strategies where the coherent interaction, the nonlinear processes, and the amplification are not necessarily constrained to occur in the manner investigated to date. We include the complications that occur because of mechanisms that occur at the level of a few, or one, quantum excitation. Two factors combine in the work to date that limit the value of the approach. These are: (1) the weak signal tends to require operation of the amplifier in the linear regime where the important advantages of nonlinear optical processing are not accessed, (2) the linear optical amplifier has a -3dB noise figure (SN(out)/SN(in)) that necessarily degrades the signal. Some improvement is gained because the gain provided by the optical amplifier can be used to overcome losses in the heterodyned process and photodetection. The result, however, is that introduction of an optical amplifier in a well optimized coherent lidar system results in, at best, a modest improvement in signal to noise. Some improvement may also be realized on incorporating more optical components in a coherent lidar system for purely practical reasons. For example, more compact, lighter weight, components, more robust alignment, or more rapid processing may be gained. We further find that there remain a number of potentially valuable, but unexplored options offered both by the rapidly expanding base of optical technology and the recent investigation of novel nonlinear coherent interference phenomena occurring at the single quantum excitation level. Key findings are: (1) insertion of linear optical amplifiers in well optimized conventional lidar systems offers modest improvements, at best, (2) the practical advantages of optical amplifiers, especially fiber amplifiers, such as ease of alignment, compactness, efficiency, lightweight, etc., warrant further investigation for coherent lidar, (3) the possibility of more fully optical lidar systems should be explored, (4) advantages gained by use of coherent interference of optical fields at the level of one, or a few, signal quanta should be explored, (5) amplification without inversion, population trapping, and use of electromagnetic induced transparency warrant investigation in connection with coherent lidar, (6) these new findings are probably more applicable to earth related NASA work, although applications to deep space should not be excluded, and (7) our own work in the Ultrafast Laboratory at UAH along some of the above lines of investigation, may be useful.

Fork, Richard↗
DOE OSTI2015

A subzone reconstruction algorithm for efficient staggered compatible remapping

Staggered-grid Lagrangian hydrodynamics algorithms frequently make use of subzonal discretization of state variables for the purposes of improved numerical accuracy, generality to unstructured meshes, and exact conservation of mass, momentum, and energy. For Arbitrary Lagrangian–Eulerian (ALE) methods using a geometric overlay, it is difficult to remap subzonal variables in an accurate and efficient manner due to the number of subzone–subzone intersections that must be computed. This becomes prohibitive in the case of 3D, unstructured, polyhedral meshes. A new procedure is outlined in this paper to avoid direct subzonal remapping. The new algorithm reconstructs the spatial profile of a subzonal variable using remapped zonal and nodal representations of the data. The reconstruction procedure is cast as an under-constrained optimization problem. Enforcing conservation at each zone and node on the remapped mesh provides the set of equality constraints; the objective function corresponds to a quadratic variation per subzone between the values to be reconstructed and a set of target reference values. Numerical results for various pure-remapping and hydrodynamics tests are provided. Ideas for extending the algorithm to staggered-grid radiation-hydrodynamics are discussed as well as ideas for generalizing the algorithm to include inequality constraints.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Nanophotonic quantum sensing with engineered spin-optic coupling

Nitrogen vacancy centers in diamond provide a spin-based qubit system with long coherence time even at room temperature, making them suitable ambient-condition quantum sensors for quantities including electromagnetic fields, temperature, and rotation. The optically addressable level structures of NV spins allow transduction of spin information onto light-field intensity. The sub-optimal readout fidelity of conventional fluorescence measurement remains a significant drawback for room-temperature ensemble sensing. Here, we discuss nanophotonic interfaces that provide opportunities to achieve near-unity readout fidelity based on IR absorption via resonantly enhanced spin-optic coupling. Spin-coupled resonant nanophotonic devices are projected to particularly benefit applications that utilize micro- to nanoscale sensing volume and to outperform present methods in their volume-normalized sensitivity.

42 ENGINEERING↗
DOE OSTI2016

Improving optical performance of GaN nanowires grown by selective area growth homoepitaxy: Influence of substrate and nanowire dimensions

Series of GaN nanowires (NW) with controlled diameters (160–500 nm) and heights (420–1100 nm) were homoepitaxially grown on three different templates: GaN/Si(111), GaN/AlN/Si(111), and GaN/sapphire(0001). Transmission electron microscopy reveals a strong influence of the NW diameter on dislocation filtering effect, whereas photoluminescence measurements further relate this effect to the GaN NWs near-bandgap emission efficiency. Although the templates' quality has some effects on the GaN NWs optical and structural properties, the NW diameter reduction drives the dislocation filtering effect to the point where a poor GaN template quality becomes negligible. Thus, by a proper optimization of the homoepitaxial GaN NWs growth, the propagation of dislocations into the NWs can be greatly prevented, leading to an exceptional crystal quality and a total dominance of the near-bandgap emission over sub-bandgap, defect-related lines, such as basal stacking faults and so called unknown exciton (UX) emission. In addition, a correlation between the presence of polarity inversion domain boundaries and the UX emission lines around 3.45 eV is established.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Transition Path Sampling Study of the Feruloyl Esterase Mechanism

Serine hydrolases cleave peptide and ester bonds and are ubiquitous in nature, with applications in biotechnology, in materials, and as drug targets. The serine hydrolase two-step mechanism employs a serine–histidine–aspartate/glutamate catalytic triad, where the histidine residue acts as a base to activate poor nucleophiles (a serine residue or a water molecule) and as an acid to allow the dissociation of poor leaving groups. This mechanism has been the subject of debate regarding how histidine shuttles the proton from the nucleophile to the leaving group. To elucidate the reaction mechanism of serine hydrolases, we employ quantum mechanics/molecular mechanics-based transition path sampling to obtain the reaction coordinate using the Aspergillus niger feruloyl esterase A (AnFaeA) as a model enzyme. The optimal reaction coordinates include terms involving nucleophilic attack on the carbonyl carbon and proton transfer to, and dissociation of, the leaving group. During the reaction, the histidine residue undergoes a reorientation on the time scale of hundreds of femtoseconds that supports the “moving histidine” mechanism, thus calling into question the “ring flip” mechanism. We find a concerted mechanism, where the transition state coincides with the tetrahedral intermediate with the histidine residue pointed between the nucleophile and the leaving group. Moreover, motions of the catalytic aspartate toward the histidine occur concertedly with proton abstraction by the catalytic histidine and help stabilize the transition state, thus partially explaining how serine hydrolases enable poor nucleophiles to attack the substrate carbonyl carbon. Rate calculations indicate that the second step (deacylation) is rate-determining, with a calculated rate constant of 66 s –1 . Altogether, these results reveal the pivotal role of active-site dynamics in the catalytic mechanism of AnFaeA, which is likely similar in other serine hydrolases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Heterobilayers of 2D materials as a platform for excitonic superfluidity

Excitonic condensate has been long-sought within bulk indirect-gap semiconductors, quantum wells, and 2D material layers, all tried as carrying media. Here, we propose intrinsically stable 2D semiconductor heterostructures with doubly-indirect overlapping bands as optimal platforms for excitonic condensation. After screening hundreds of 2D materials, we identify candidates where spontaneous excitonic condensation mediated by purely electronic interaction should occur, and hetero-pairs Sb 2 Te 2 Se/BiTeCl, Hf 2 N 2 I 2 /Zr 2 N 2 Cl 2 , and LiAlTe 2 /BiTeI emerge promising. Unlike monolayers, where excitonic condensation is hampered by Peierls instability, or other bilayers, where doping by applied voltage is required, rendering them essentially non-equilibrium systems, the chemically-specific heterostructures predicted here are lattice-matched, show no detrimental electronic instability, and display broken type-III gap, thus offering optimal carrier density without any gate voltages, in true-equilibrium. Predicted materials can be used to access different parts of electron-hole phase diagram, including BEC-BCS crossover, enabling tantalizing applications in superfluid transport, Josephson-like tunneling, and dissipationless charge counterflow.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Efficient and stable emission of warm-white light from lead-free halide double perovskites

Lighting accounts for one-fifth of global electricity consumption. Single materials with efficient and stable white-light emission are ideal for lighting applications, but photon emission covering the entire visible spectrum is difficult to achieve using a single material. Metal halide perovskites have outstanding emission properties; however, the best-performing materials of this type contain lead and have unsatisfactory stability. Here we report a lead-free double perovskite that exhibits efficient and stable white-light emission via self-trapped excitons that originate from the Jahn–Teller distortion of the AgCl 6 octahedron in the excited state. By alloying sodium cations into Cs 2 AgInCl 6 , we break the dark transition (the inversion-symmetry-induced parity-forbidden transition) by manipulating the parity of the wavefunction of the self-trapped exciton and reduce the electronic dimensionality of the semiconductor. This leads to an increase in photoluminescence efficiency by three orders of magnitude compared to pure Cs 2 AgInCl 6 . The optimally alloyed Cs 2 (Ag 0.60 Na 0.40 )InCl 6 with 0.04 per cent bismuth doping emits warm-white light with 86 ± 5 per cent quantum efficiency and works for over 1,000 hours. We anticipate that these results will stimulate research on single-emitter-based white-light-emitting phosphors and diodes for next-generation lighting and display technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Size-dependent chiro-optical properties of CsPbBr 3 nanoparticles

Chiral metal halide perovskites have garnered substantial interest because of their promising properties for application in optoelectronics and spintronics. Understanding the mechanism of chiral imprinting is paramount for optimizing their utility. To elucidate the nature of the underlying chiral imprinting mechanism, we investigated how the circular dichroism (CD) intensity varies with nanoparticle size for quantum confined sizes of colloidal CsPbBr 3 perovskite nanoparticles (NPs) capped by chiral β-methylphenethylammonium bromide ligands. We find that the CD intensity decreases strongly with increasing NP size, which, along with the shape of the CD spectra, points to electronic interactions between ligand and NP as the dominant mechanism of chiral imprinting in smaller NPs. We observe that as the NP size increases and crosses the quantum confinement threshold, the dominant mechanism of chirality transfer switches and is dominated by surfaces effects, e.g., structural distortions. Furthermore, these findings provide a benchmark for quantitative models of chiral imprinting.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development of uncertainty-aware equation-of-state models: Application to copper

Sophisticated hydrodynamic codes are commonly used to understand and predict events relevant to natural and applied sciences. The degree to which these simulations reflect reality, however, is dependent on how well we understand the materials and underlying physics involved. These research communities need material models that communicate the uncertainty in the physical properties, which at their basest form comes from the uncertainty in the underlying experimental measurements. Additionally, we have constructed a new framework for using both experimental measurements and the associated experimental uncertainties to build equation-of-state models that reflect not only current best measurements but also the accuracy of those measurements. This method had been used to construct an ensemble of equation-of-state models for copper that communicates the experimental uncertainties in the data through the equation-of-state model, which is available for application in any simulation metric of interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗