Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Reasoning”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effect of heavy metal layer thickness on spin-orbit torque and current-induced switching in Hf|CoFeB|MgO structures

We study the heavy metal layer thickness dependence of the current-induced spin-orbit torque (SOT) in perpendicularly magnetized Hf|CoFeB|MgO multilayer structures. The damping-like (DL) current-induced SOT is determined by vector anomalous Hall effect measurements. A non-monotonic behavior in the DL-SOT is found as a function of the thickness of the heavy-metal layer. The sign of the DL-SOT changes with increasing the thickness of the Hf layer in the trilayer structure. As a result, in the current-driven magnetization switching, the preferred direction of switching for a given current direction changes when the Hf thickness is increased above ∼7 nm. Although there might be a couple of reasons for this unexpected behavior in DL-SOT, such as the roughness in the interfaces and/or impurity based electric potential in the heavy metal, one can deduce a roughness dependence sign reversal in DL-SOT in our trilayer structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Zn precipitation and Li depletion in Zn implanted ZnO

Ion implantation of Zn substituting elements in ZnO has been shown to result in a dramatic Li depletion of several microns in hydrothermally grown ZnO. This has been ascribed to a burst of mobile Zn interstials. In this study, we seek to understand the reason behind this interstitial mediated transient enhanced diffusion in Li-containing ZnO samples after Zn implantation. ZnO wafers were implanted with Zn to two doses, 5 × 10{sup 15} cm{sup −2} and 1 × 10{sup 17} cm{sup −2}. Secondary ion mass spectrometry was carried out to profile the Li depletion depth for different annealing temperatures between 600 and 800 °C. The 800 °C annealing had the most significant Li depletion of close to 60 μm. Transmission electron microscopy (TEM) was carried out in selected samples to identify the reason behind the Li depletion. In particular, TEM investigations of samples annealed at 750 °C show significant Zn precipitation just below the depth of the projected range of the implanted ions. We propose that the Zn precipitation is indicative of Zn supersaturation. Both the Li depletion and Zn precipitation are competing synchronous processes aimed at reducing the excess Zn interstitials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Optical and electronic properties of semiconducting Sn{sub 2}S{sub 3}

We report the electronic and optical properties of Sn{sub 2}S{sub 3} as obtained from first principles calculations with the modified Becke-Johnson potential. The electronic structure shows that Sn occurs in both divalent and tetravalent forms. The fundamental band gap of 0.82 eV is indirect. The direct gap is 0.97 eV, but the onset of strong optical absorption is much higher at ∼1.75 eV. This is as a consequence of the Sn{sup 2+} s and Sn{sup 4+} s characters of the valence and conduction band extrema, respectively. We also find strong and different anisotropies for conduction in p- and n-type Sn{sub 2}S{sub 3}. This should be taken into account in device structures in order to obtain efficient charge collection. The thermopowers are reasonably high for both p- and n-type materials. p-type Sn{sub 2}S{sub 3} shows complex corrugated isosurface sections, while the n-type material shows multiple band extrema.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High fidelity simulation and analysis of liquid jet atomization in a gaseous crossflow at intermediate Weber numbers

Recent advances in numerical methods coupled with the substantial enhancements in computing power and the advent of high performance computing have presented first principle, high fidelity simulation as a viable tool in the prediction and analysis of spray atomization processes. The credibility and potential impact of such simulations, however, has been hampered by the relative absence of detailed validation against experimental evidence. The numerical stability and accuracy challenges arising from the need to simulate the high liquid-gas density ratio across the sharp interfaces encountered in these flows are key reasons for this. In this work we challenge this status quo by presenting a numerical model able to deal with these challenges, employing it in simulations of liquid jet in crossflow atomization and performing extensive validation of its results against a carefully executed experiment with detailed measurements in the atomization region. We then proceed to the detailed analysis of the flow physics. The computational model employs the coupled level set and volume of fluid approach to directly capture the spatiotemporal evolution of the liquid-gas interface and the sharp-interface ghost fluid method to stably handle high liquid-air density ratio. Adaptive mesh refinement and Lagrangian droplet models are shown to be viable options for computational cost reduction. Moreover, high performance computing is leveraged to manage the computational cost. The experiment selected for validation eliminates the impact of inlet liquid and gas turbulence and focuses on the impact of the crossflow aerodynamic forces on the atomization physics. Validation is demonstrated by comparing column surface wavelengths, deformation, breakup locations, column trajectories and droplet sizes, velocities, and mass rates for a range of intermediate Weber numbers. Analysis of the physics is performed in terms of the instability and breakup characteristics and the features of downstream flow recirculation, and vortex shedding. Formation of “Λ” shape windward column waves is observed and explained by the combined upward and lateral surface motion. The existence of Rayleigh-Taylor instability as the primary mechanism for the windward column waves is verified for this case by comparing wavelengths from the simulations to those predicted by linear stability analyses. Physical arguments are employed to postulate that the type of instability manifested may be related to conditions such as the gas Weber number and the inlet turbulence level. The decreased column wavelength with increasing Weber number is found to cause enhanced surface stripping and early depletion of liquid core at higher Weber number. A peculiar “three-streak-two-membrane” liquid structure is identified at the lowest Weber number and explained as the consequence of the symmetric recirculation zones behind the jet column. It is found that the vortical flow downstream of the liquid column resembles a von Karman vortex street and that the coupling between the gas flow and droplet transport is weak for the conditions explored.

42 ENGINEERING↗
DOE OSTI2016

Detector-device-independent quantum key distribution: Security analysis and fast implementation

One of the most pressing issues in quantum key distribution (QKD) is the problem of detector side-channel attacks. To overcome this problem, researchers proposed an elegant “time-reversal” QKD protocol called measurement-device-independent QKD (MDI-QKD), which is based on time-reversed entanglement swapping. However, MDI-QKD is more challenging to implement than standard point-to-point QKD. Recently, an intermediary QKD protocol called detector-device-independent QKD (DDI-QKD) has been proposed to overcome the drawbacks of MDI-QKD, with the hope that it would eventually lead to a more efficient detector side-channel-free QKD system. Here, we analyze the security of DDI-QKD and elucidate its security assumptions. We find that DDI-QKD is not equivalent to MDI-QKD, but its security can be demonstrated with reasonable assumptions. On the more practical side, we consider the feasibility of DDI-QKD and present a fast experimental demonstration (clocked at 625 MHz), capable of secret key exchange up to more than 90 km.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

The National Ignition Facility modular Kirkpatrick-Baez microscope

Current two-dimensional X-ray imaging at the National Ignition Facility (NIF) uses time resolved pinhole cameras with ∼10-25 μm pinholes. This method has limitations in the smallest resolvable features that can be imaged with reasonable photon statistics for inertial confinement fusion (ICF) applications. ICF sources have a broadband self-emission spectrum that causes the pinhole images obtained, through thin foil filters, to contain a similarly broadband spectrum complicating the interpretation of structure in the source. In order to study phenomena on the scale of ∼5 μm, such as dopant mix in the ICF capsule, a narrow energy band, higher spatial resolution microscope system with improved signal/noise has been developed using X-ray optics. Utilizing grazing incidence mirrors in a Kirkpatrick-Baez microscope (KBM) configuration [P. Kirkpatrick and A. V. Baez, J. Opt. Soc. Am. 38, 766–774 (1948)], an X-ray microscope has been designed and fielded on NIF with four imaging channels. The KBM has ∼12 × magnification, <8 μm resolution, and higher throughput in comparison to similar pinhole systems. The first KBM mirrors are coated with a multilayer mirror to allow a “narrow band” energy response at 10.2 keV with ΔE ∼ 3 keV. By adjusting the mirror coating only, the energy response can be matched to the future experimental requirements. Several mirror packs have been commissioned and are interchangeable in the diagnostic snout.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Study of the effect of loop inductance on the RF transmission line to cavity coupling coefficient

Coupling of RF power is an important aspect in the design and development of RF accelerating structures. RF power coupling employing coupler loops has the advantage of tunability of β, the transmission line to cavity coupling coefficient. Analytical expressions available in literature for determination of size of the coupler loop using Faraday’s law of induction show reasonably good agreement with experimentally measured values of β below critical coupling (β ≤ 1) but show large deviation with experimentally measured values and predictions by simulations for higher values of β. In actual accelerator application, many RF cavities need to be over-coupled with β > 1 for reasons of beam loading compensation, reduction of cavity filling time, etc. This paper discusses a modified analytical formulation by including the effect of loop inductance in the determination of loop size for any desired coupling coefficient. The analytical formulation shows good agreement with 3D simulations and with experimentally measured values. It has been successfully qualified by the design and development of power coupler loops for two 476 MHz pre-buncher RF cavities, which have successfully been conditioned at rated power levels using these coupler loops.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Efficient power combiner for THz radiation

Most dangerous explosive materials, both toxic and radioactive, contain nitrogen salts with resonant absorption lines in the frequency range 0.3-10 THz. Therefore, there has been growing interest in remotely detecting such materials by observing the spectrum of reflected signals when the suspicious material is interrogated by THz radiation. Practical portable THz sources available today generate only 20–40 mW output power. This power level is too low to interrogate suspicious material from a safe distance, especially if the material is concealed. Hence, there is a need for sources that can provide greater power in the THz spectrum. Generating and extracting high output power from THz sources is complicated and inefficient. The efficiency of vacuum electronic microwave sources is very low when scaled to the THz range and THz sources based on scaling down semiconductor laser sources have low efficiency as well, resulting in the well known “THz gap.” The reason for such low efficiencies for both source types is material losses in the THz band. In this article an efficient power combiner is described that is based on scaling to higher frequencies a microwave combiner that increases the output power in the THz range of interest in simulation studies. The proposed power combiner not only combines the THz power output from several sources, but can also form a Gaussian wavebeam output. A minimum conversion efficiency of 89% with cophased inputs in a lossy copper power combiner and maximum efficiency of 100% in a Perfect Electric Conductor (PEC)-made power combiner were achieved in simulations. Also, it is shown that the TE{sub 01} output mode is a reasonable option for THz applications due to the fact that conductive loss decreases for this mode as frequency increases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory

It is well known that single-reference coupled cluster theory truncated to low orders of excitations gives the right answer for the right reason when systems are dominated by dynamical or weak correlation. Static or strong correlation is more problematic, causing often catastrophic breakdown of restricted coupled cluster. This failure can be remedied, e.g., by allowing symmetry breaking in the reference or taking a multi-reference approach, but poses an interesting theoretical problem, especially since many groups have found that simplifying the T 2 operator or the doubles amplitude equations gives better results. In singlet-paired coupled cluster, eliminating the triplet-pairing channel recovers reasonable qualitative behavior for strong correlation at the cost of a decreased description of dynamical correlation in weakly correlated situations. This behavior seems to hold for both closed- and open-shell systems. In this work, we explore the coupling of the singlet- and triplet-pairing channels of T 2 and attempt to recouple them in order to recover dynamical correlation without reintroducing catastrophic failure due to strong correlation. In the weakly correlated regime, these pairing channels are only weakly coupled, and a simple recoupling gives good results. Furthermore, as strong correlation dominates, the coupling strength between the singlet- and triplet-pairing channels increases, making it difficult to perturbatively recouple the singlet- and triplet-pairing channels in this regime.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Determining interface properties limiting open-circuit voltage in heterojunction solar cells

The development of new thin-film photovoltaic (PV) absorbers is often hindered by the search for an optimal heterojunction contact; an unoptimized contact may be mistaken for poor quality of the underlying absorber, making it difficult to assess the reasons for poor performance. Therefore, quantifying the loss in device efficiency and open-circuit voltage (V OC ) as a result of the interface is a critical step in evaluating a new material. In this work, we fabricate thin-film PV devices using cuprous oxide (Cu 2 O), with several different n-type heterojunction contacts. Their current-voltage characteristics are measured over a range of temperatures and illumination intensties ( JVTi ). We quantify the loss in V OC due to the interface and determine the effective energy gap at the interface. The effective interface gap measured by JVTi matches the gap measured by X-ray photoelectron spectroscopy, albeit with higher energy resolution and an order of magnitude faster. We discuss potential artifacts in JVTi measurements and areas where analytical models are insufficient. Applying JVTi to complete devices, rather than incomplete material stacks, suggests that it can be a quick, accurate method to assess the loss due to unoptimized interface band offsets in thin-film PV devices.

14 SOLAR ENERGY↗
DOE OSTI2017

Hybrid-PIC modeling of laser-plasma interactions and hot electron generation in gold hohlraum walls

The walls of the hohlraum used in experiments at the national ignition facility are heated by laser beams with intensities ∼1015 W/cm2, a wavelength of ∼1/3 μm, and pulse lengths on the order of a ns, with collisional absorption believed to be the primary heating mechanism. X-rays generated by the hot ablated plasma at the gold walls are then used to implode a target in the hohlraum interior. In addition to the collisional absorption of laser energy at the walls, non-linear laser-plasma interactions (LPI), such as stimulated Raman scattering and two plasmon decay, are believed to generate a population of supra-thermal electrons which, if present in the hohlraum, can have a deleterious effect on target implosion. We describe results of hohlraum modeling using a hybrid particle-in-cell code. To enable this work, new particle-based algorithms for a multiple-ion magneto-hydrodynamic (MHD) treatment, and a particle-based ray-tracing model were developed. The use of such hybrid methods relaxes the requirement to resolve the laser wavelength, and allows for relatively large-scale hohlraum simulations with a reasonable number of cells. But the non-linear effects which are believed to be the cause of hot electron generation can only be captured by fully kinetic simulations with good resolution of the laser wavelength. For this reason, we employ a two-tiered approach to hohlraum modeling. Large-scale simulations of the collisional absorption process can be conducted using the fast quasi-neutral MHD algorithm with fluid particle species. From these simulations, we can observe the time evolution of the hohlraum walls and characterize the density and temperature profiles. From these results, we can transition to smaller-scale highly resolved simulations using traditional kinetic particle-in-cell methods, from which we can fully model all of the non-linear laser-plasma interactions, as well as assess the details of the electron distribution function. We find that vacuum hohlraums should be stable to both two plasmon decay and stimulated Raman scattering instabilities for intensities ≤1015 W/cm2. In gas-filled hohlraums, shocks may be induced in the blowoff gold plasma, which leads to more complex density and temperatures profiles. The resulting effect on LPI stability depends strongly on the details of the profile, and it is possible for the gas-filled hohlraum to become unstable to two plasmon decay at 1015 W/cm2 if the quarter-critical surface reaches temperatures exceeding 1 keV.

Thoma, C.↗
DOE OSTI2019

Shockwave compression and dissociation of ammonia gas

We performed a series of plate impact experiments on NH 3 gas initially at room temperature and at a pressure of ~100 psi. Shocked states were determined by optical velocimetry and the temperatures by optical pyrometry, yielding compression ratios of ~5–10 and second shock temperatures in excess of 7500 K. A first-principles statistical mechanical (thermochemical) approach that included chemical dissociation yielded reasonable agreement with experimental results on the principal Hugoniot, even with interparticle interactions neglected. Theoretical analysis of reshocked states, which predicts a significant degree of chemical dissociation, showed reasonable agreement with experimental data for higher temperature shots; however, reshock calculations required the use of interaction potentials. Here, we rationalize the very different shock temperatures obtained, relative to previous results for argon, in terms of atomic versus molecular heat capacities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives

The Microcanonical Metropolis Monte Carlo (MMMC) method has been shown to describe reasonably well fragmentation of clusters composed of identical atomic species. However, this is not so clear in the case of heteronuclear clusters as some regions of phase space might be inaccessible due to the different mobility of the different atomic species, the existence of large isomerization barriers, or the quite different chemical nature of the possible intermediate species. In this paper, we introduce a constrained statistical model that extends the range of applicability of the MMMC method to such mixed clusters. The method is applied to describe fragmentation of isolated clusters with high, moderate, and no heteronuclear character, namely, C n H m , C n N, and C n clusters for which experimental fragmentation branching ratios are available in the literature. We show that the constrained statistical model describes fairly well fragmentation of CnHm clusters in contrast with the poor description provided by the fully statistical model. The latter model, however, works pretty well for both C n and C n N clusters, thus showing that the ultimate reason for this discrepancy is the inability of the MMMC method to selectively explore the whole phase space. This conclusion has driven us to predict the fragmentation patterns of the C 4 N cluster for which experiments are not yet available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Exact and efficient hybrid Monte Carlo algorithm for accelerated Bayesian inference of gene expression models from snapshots of single-cell transcripts

Single cells exhibit a significant amount of variability in transcript levels, which arises from slow, stochastic transitions between gene expression states. Elucidating the nature of these states and understanding how transition rates are affected by different regulatory mechanisms require state-of-the-art methods to infer underlying models of gene expression from single cell data. A Bayesian approach to statistical inference is the most suitable method for model selection and uncertainty quantification of kinetic parameters using small data sets. However, this approach is impractical because current algorithms are too slow to handle typical models of gene expression. To solve this problem, we first show that time-dependent mRNA distributions of discrete-state models of gene expression are dynamic Poisson mixtures, whose mixing kernels are characterized by a piecewise deterministic Markov process. Here, we combined this analytical result with a kinetic Monte Carlo algorithm to create a hybrid numerical method that accelerates the calculation of time-dependent mRNA distributions by 1000-fold compared to current methods. We then integrated the hybrid algorithm into an existing Monte Carlo sampler to estimate the Bayesian posterior distribution of many different, competing models in a reasonable amount of time. We demonstrate that kinetic parameters can be reasonably constrained for modestly sampled data sets if the model is known a priori. If there are many competing models, Bayesian evidence can rigorously quantify the likelihood of a model relative to other models from the data. We demonstrate that Bayesian evidence selects the true model and outperforms approximate metrics typically used for model selection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, and rVV10) or empirical methods (DFT+D, DFT+vdW, and DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a molecule on the surface of the coinage metals (Cu, Ag, and Au) is a typical example of systems where vdW interaction is significant. However, it is difficult to find a general method that reasonably describes both adsorption energy and geometry of even the simple prototypes of cyclic and heterocyclic aromatic molecules such as benzene (C 6 H 6 ) and thiophene (C 4 H 4 S), respectively, with reasonable accuracy. Here, we present an alternative scheme based on Zaremba–Kohn theory, called DFT+vdW-dZK. We show that unlike other popular methods, DFT+vdW-dZK and particularly SCAN+vdW-dZK give an accurate description of the physisorption of a rare-gas atom (xenon) and two small albeit diverse prototype organic molecules on the (111) surfaces of the coinage metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multicomponent mutual diffusion in the warm, dense matter regime

We present a study in the warm, dense matter regime of transport properties for a ternary mixture of the isotopes of hydrogen at 5 g/cm3 at temperatures between 50 and 400 eV as well as for a quaternary system with added carbon at 20 g/cm3 and 10 eV. We determine the properties from a series of orbital-free molecular dynamics simulations and calculate the diffusion coefficients in the Maxwell–Stefan (MS) formulation. The Darken approximation, which includes only time correlations between the same atom of the same species, gives reasonable agreement with the full MS results. However, we find that the reasons for this concurrence rest with more complex, and somewhat subtle, details within the MS prescription.

Ticknor, C. (ORCID:0000000199724524)↗
DOE OSTI2023

Machine learning-aided line intensity ratio technique applied to deuterium plasmas

It has been demonstrated that the electron density, n e , and temperature, T e , are successfully evaluated from He I line intensity ratios coupled with machine learning (ML). In this paper, the ML-aided line intensity ratio technique is applied to deuterium (D) plasmas with 0.031 < n e (10 18 m –3 ) < 0.67 and 2.3 < T e (eV) < 5.1 in the PISCES-A linear plasma device. Two line intensity ratios, D α /D γ and D α /D β , are used to develop a predictive model for n e and T e separately. Reasonable agreement of both ne and Te with those from single Langmuir probe measurements is obtained at n e > 0.1 × 10 18 m –3 . Addition of the D 2 /D α intensity ratio, where the D 2 band emission intensity is integrated in a wavelength range of λ ~ 557.4–643.0 nm, is found to improve the prediction of, in particular, n e , and T e . It is also confirmed that the technique works for D plasmas with 0.067 < n e (10 18 m –3 ) < 6.1 and 0.8 < T e (eV) < 15 in another linear plasma device, PISCES-RF. The two training datasets from PISCES-A and PISCES-RF are combined, and unified predictive models for n e and T e give reasonable agreement with probe measurements in both devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Theoretical upper limits of the thermal conductivity of Si3N4

Silicon nitride (Si3N4) is a promising substrate for high-power electronics due to its superior mechanical properties and potential outstanding thermal conductivity (κ). As experiments keep pushing the upper limit of κ of Si3N4, it is believed that it can reach 450 W/mK, similar to SiC, based on classical models and molecular dynamics simulations. In this work, we reveal from first principles that the theoretical κ upper limits of β-Si3N4 are only 169 and 57 W/mK along the c and a axes at room temperature, respectively. Those of α-Si3N4 are about 116 and 87 W/mK, respectively. The predicted temperature-dependent κ matches well with the highest available experimental data, which supports the accuracy of our calculations, and suggests that the κ upper limit of Si3N4 has already been reached in the experiment. Compared to other promising semiconductors (e.g., SiC, AlN, and GaN), Si3N4 has a much lower κ than expected even though the chemical bonding and mechanical strengths are close or even stronger. We find the underlying reason is that Si3N4 has much lower phonon lifetimes and mean free paths (<0.5 μm) due to the larger three-phonon scattering phase space and stronger anharmonicity. Interestingly, we find that the larger unit cell (with more basis atoms) that leads to a smaller fraction of acoustic phonons is not the reason for lower κ. Grain size-dependent κ indicates that the grain boundary scattering plays a negligible role in most experimental samples. This work clarifies the theoretical κ upper limits of Si3N4 and can guide experimental research.

Physics↗