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Experimental results on the effects of changes in the impact-ionization current in silicon diffusion p{sup +}–n–n{sup +} and n{sup +}–p–p{sup +} structures upon nonuniform heating are presented. It is shown that the revealed effects are associated with the transformation of band energy levels caused by thermoelastic stresses of the structures.
We report that rechargeable batteries that utilize divalent Mg ions as the charge carrier species can in principle achieve substantially greater volumetric energy densities than conventional Li-ion batteries. One significant impediment to the development of commercially viable Mg-ion batteries is the slow rate of Mg ion diffusion through otherwise promising cathode materials. Accurate prediction of the activation energies associated with this diffusion process using density functional theory (DFT) is especially challenging due to self-interaction errors intrinsic to DFT that lead to over-delocalization of the d-electrons. One effective but highly computationally demanding approach to reducing self-interaction errors is the use of hybrid functionals, which incorporate a fraction of exact Hartree–Fock exchange. In this work, we assess the effects of exact exchange on computed activation energies for ion diffusion in one potential cathode material, α-MoO 3 . In contrast to previous studies that primarily utilize non-hybrid functionals, we perform nudged elastic band calculations in which the nuclear coordinates are fully converged using both hybrid functionals and k-point sampling. Additionally, it is found that while non-hybrid functionals indicate the existence of thermodynamically accessible channels for bulk Mg ion diffusion in all three dimensions, hybrid functionals predict that some of these channels are largely inaccessible under typical charge/discharge conditions. Furthermore, it is demonstrated that certain commonly used approximations for incorporating the effects of Hartree–Fock exchange are inadequate for this system, including DFT+U calculations and the use of single-point hybrid calculations using atomic positions obtained using non-hybrid functionals.
Abstract A series of rod‐shaped polyoxometalates (POMs) [Bu 4 N] 7 [Mo 6 O 18 NC(CH 2 O) 3 MnMo 6 O 18 (OCH 2 ) 3 CNMo 6 O 18 ] and [Bu 4 N] 7 [ArNMo 6 O 17 NC(CH 2 O) 3 MnMo 6 O 18 (OCH 2 ) 3 CNMo 6 O 17 NAr] (Ar=2,6‐dimethylphenyl, naphthyl and 1‐methylnaphthyl) were chosen to study the effects of cation–π interaction on macroionic self‐assembly. Diffusion ordered spectroscopy (DOSY) and isothermal titration calorimetry (ITC) techniques show that the binding affinity between the POMs and Zn 2+ ions is enhanced significantly after grafting aromatic groups onto the clusters, leading to the effective replacement of tetrabutylammonium counterions (TBAs) upon the addition of ZnCl 2 . The incorporation of aromatic groups results in the significant contribution of cation–π interaction to the self‐assembly, as confirmed by the opposite trend of assembly size vs. ionic strength when compared with those without aromatic groups. The small difference between two aromatic groups toward the Zn 2+ ions is amplified after combining with the clusters, which consequently triggers the self‐recognition behavior between two highly similar macroanions.
Here, a series of rod–shaped polyoxometalates (POMs) [Bu 4 N] 7 [Mo 6 O 18 NC(CH 2 O) 3 MnMo 6 O 18 (OCH 2 ) 3 CNMo 6 O 18 ] and [Bu 4 N] 7 [ArNMo 6 O 17 NC(CH 2 O) 3 MnMo 6 O 18 (OCH 2 ) 3 CNMo 6 O 17 NAr] (Ar=2,6–dimethylphenyl, naphthyl and 1–methylnaphthyl) were chosen to study the effects of cation–π interaction on macroionic self–assembly. Diffusion ordered spectroscopy (DOSY) and isothermal titration calorimetry (ITC) techniques show that the binding affinity between the POMs and Zn 2+ ions is enhanced significantly after grafting aromatic groups onto the clusters, leading to the effective replacement of tetrabutylammonium counterions (TBAs) upon the addition of ZnCl 2 . The incorporation of aromatic groups results in the significant contribution of cation–π interaction to the self–assembly, as confirmed by the opposite trend of assembly size vs. ionic strength when compared with those without aromatic groups. The small difference between two aromatic groups toward the Zn 2+ ions is amplified after combining with the clusters, which consequently triggers the self–recognition behavior between two highly similar macroanions.
We investigate spin-orbit torques of metallic CuAu-I-type antiferromagnets using spin-torque ferromagnetic resonance tuned by a dc-bias current. The observed spin torques predominantly arise from diffusive transport of spin current generated by the spin Hall effect. We find a growth-orientation dependence of the spin torques by studying epitaxial samples, which may be correlated to the anisotropy of the spin Hall effect. The observed anisotropy is consistent with first-principles calculations on the intrinsic spin Hall effect. Our work suggests large tunable spin-orbit effects in magnetically-ordered materials.
We investigate the thermal properties of thin films formed by single- and multi-walled carbon nanotubes submitted to laser irradiation using Raman scattering as a probe of both the tube morphology and the local temperature. The nanotubes were submitted to heating/cooling cycles attaining high laser intensities ({approx}1.4 MW/cm{sup 2}) under vacuum and in the presence of an atmosphere, with and without oxygen. We investigate the heat diffusion of the irradiated nanotubes to their surroundings and the effect of laser annealing on their properties. The presence of oxygen during laser irradiation gives rise to an irreversible increase of the Raman efficiency of the carbon nanotubes and to a remarkable increase of the thermal conductivity of multi-walled films. The second effect can be applied to design thermal conductive channels in devices based on carbon nanotube films using laser beams.
An extension of the standard spin diffusion theory is presented by using a quantum diffusion theory via a density-gradient (DG) term that is suitable for describing interface quantum tunneling phenomena. The magnetoresistance (MR) ratio is greatly modified by the DG term through an interface electric field. We have also carried out spin injection and detection measurements using four-terminal Si devices. The local measurement shows that the MR ratio changes depending on the current direction. We show that the change of the MR ratio depending on the current direction comes from the DG term regarding the asymmetry of the two interface electronic structures.
To cope with the growing installation capacities of solar photovoltaic (PV) systems in desert areas, it is necessary to revisit the energy production models and the optimal angles of PV panels given the significant impacts of ambient temperature, wind speed, dust accumulation, and cleaning frequency. In this study, these four factors are examined for four PV technologies (polycrystalline, microcrystalline, monocrystalline, and thin-film) at three cities in Jordan, Egypt, and Tunisia using precise ground-level meteo-solar measurements. Different models are compared to estimate the diffuse irradiance, as well as account for the effects of operating temperature, wind speed, and dust accumulation on energy production and optimal tilt and azimuth angles of the panels. The results reveal 1.5 % higher energy production estimates using the isotropic model, compared to the anisotropic model in the summer months. Considering the cooling effect of wind speed decreases the operating cell temperature drops by up to 7.05 % for thin film panels. The annually produced energy decreases by 24 % when the panels are cleaned bi-monthly. When the dust accumulation rate doubles, the energy production decreases by ~10 % for all studied cases. Also, the variations in optimal tilt and azimuth angles with dust accumulation rate are within ~3.0 degrees .
Semiconductor nanowires are among the most promising candidates for next generation photovoltaics. This is due to their outstanding optical and electrical properties which provide large optical cross sections while simultaneously decoupling the photon absorption and charge carrier extraction length scales. These effects relax the requirements for both the minority carrier diffusion length and the amount of semiconductor needed. Metal-semiconductor core-shell nanowires have previously been predicted to show even better optical absorption than solid semiconductor nanowires and offer the additional advantage of a local metal core contact. Here, we fabricate and analyze such a geometry using a single Au-Cu{sub 2}O core-shell nanowire photovoltaic cell as a model system. Spatially resolved photocurrent maps reveal that although the minority carrier diffusion length in the Cu{sub 2}O shell is less than 1 μm, the radial contact geometry with the incorporated metal electrode still allows for photogenerated carrier collection along an entire nanowire. Current-voltage measurements yield an open-circuit voltage of 600 mV under laser illumination and a dark diode turn-on voltage of 1 V. This study suggests the metal-semiconductor core-shell nanowire concept could be extended to low-cost, large-scale photovoltaic devices, utilizing for example, metal nanowire electrode grids coated with epitaxially grown semiconductor shells.
Purposes: Photon counting CT is a new imaging technology that can provide tissue composition information such as calcium/iodine content quantification. Cadmium zinc telluride CZT is considered a good candidate the photon counting CT due to its relatively high atomic number and band gap. One potential challenge is the degradation of both spatial and energy resolution as the fine electrode pitch is deployed (<50 µm). We investigated the extent of charge sharing effect as functions of gap width, bias voltage and depth-of-interaction (DOI). Methods: The initial electron cloud size and diffusion process were modeled analytically. The valid range of charge sharing effect refers to the range over which both signals of adjacent electrodes are above the triggering threshold (10% of the amplitude of 60keV X-ray photons). The intensity ratios of output in three regions (I1/I2/I3: left pixel, gap area and right pixel) were calculated. With Gaussian white noises modeled (a SNR of 5 based upon the preliminary experiments), the sub-pitch resolution as a function of the spatial position in-between two pixels was studied. Results: The valid range of charge sharing increases linearly with depth-of-interaction (DOI) but decreases with gap width and bias voltage. For a 1.5mm thickness CZT detector (pitch: 50µm, bias: 400 V), the range increase from ∼90µm up to ∼110µm. Such an increase can be attributed to a longer travel distance and the associated electron cloud broadening. The achievable sub-pitch resolution is in the range of ∼10–30µm. Conclusion: The preliminary results demonstrate that sub-pixel spatial resolution can be achieved using the ratio of amplitudes of two neighboring pixels. Such ratio may also be used to correct charge loss and help improve energy resolution of a CZT detector. The impact of characteristic X-rays hitting adjacent pixels (i.e., multiple interaction) on charge sharing is currently being investigated.
We report a major concern resulting from the increased use and production of natural gas has been how to mitigate fugitive greenhouse gas emissions (predominantly methane) from natural gas infrastructure (e.g., leaky shallow pipelines). Subsurface migration and atmospheric loading of methane from pipeline leakage is controlled by source configurations and subsurface soil conditions (e.g., soil heterogeneity and soil moisture) and are further affected by atmospheric conditions (e.g., wind and temperature). However, the transport and attenuation of methane under varying subsurface and atmospheric conditions are poorly understood, making it difficult to estimate leakage fluxes from methane concentration measurements at and above the soil surface. Based on a series of controlled bench-scale experiments using a large porous media tank interfaced with an open-return wind tunnel, this study investigated multiphase processes controlling migration of methane from a point source representing a buried pipeline leaking at fixed flow rate (kg/s) under various saturation and soil-texture conditions. In addition, potential effects of atmospheric boundary controls, wind (0.5 and 2.0 m s -1 ) and temperature (22 and 35 °C), were also examined. Results showed the distinct effects of soil heterogeneity and, to a varying degree, of soil moisture on surface methane concentrations. In addition, results also showed the pronounced effects of wind and, to a lesser degree, of temperature on surface methane concentrations in the presence of varying soil and moisture conditions. The observed subsurface methane profiles were simulated using the multiphase transport simulator TOUGH2-EOS7CA. Observed agreement between measured and simulated data demonstrates that for the conditions studied, multiphase migration of a multicomponent gas mixture (including methane) under density-dependent flow can be adequately represented with a Fickian advection-diffusion (or dispersion) model (ADM) framework. The dominant effect of saturation over the soil texture, could also be inferred from numerical characterization.
Dendrite formation on the electrode surface of high energy density lithium (Li) batteries causes safety problems and limits their applications. Suppressing dendrite growth could significantly improve Li battery performance. Dendrite growth and morphology is a function of the mixing in the electrolyte near the anode interface. Most research into dendrites in batteries focuses on dendrite formation in isotropic electrolytes (i.e., electrolytes with isotropic diffusion coefficient). In this work, an anisotropic diffusion reaction model is developed to study the anisotropic mixing effect on dendrite growth in Li batteries. The model uses a Lagrangian particle-based method to model dendrite growth in an anisotropic electrolyte solution. The model is verified by comparing the numerical simulation results with analytical solutions, and its accuracy is shown to be better than previous particle-based anisotropic diffusion models. Several parametric studies of dendrite growth in an anisotropic electrolyte are performed and the results demonstrate the effects of anisotropic transport on dendrite growth and morphology, and show the possible advantages of anisotropic electrolytes for dendrite suppression.
Electron beam lithography (EBL) of chemically amplified resists (CARs) faces fundamental challenges, including stochastic electron scattering and acid diffusion, that limit resolution and reproducibility. Using SU-8 as a model CAR, this study systematically investigated complementary strategies to address these challenges, combining multipass exposure, proximity effect correction (PEC) with midrange correction factors, base quencher incorporation, and post-exposure bake (PEB) suppression. Monte Carlo simulations and calibrated PEC modeling revealed that extending the point spread function to include a midrange scattering component significantly improved critical dimension (CD) control across varying pattern densities, correcting deviations that conventional two-term PEC failed to capture. Multipass exposure, particularly 4-pass writing with a 25% offset, redistributed the dose to average stochastic beam and scattering fluctuations, reducing line-width roughness by more than 50% and yielding more uniform nanoscale features. Photoacid confinement was investigated by adding urea as a base quencher, which successfully reduced acid diffusion but introduced substantial sensitivity penalties without improving ultimate resolution or Z-factor performance, underscoring the trade-offs of chemical versus physical confinement. Suppressing PEB most directly minimized acid diffusion, resulting in improved Z-factors and reproducible 30 nm half-pitch dense line/space patterns. Overall, these results demonstrated that PEC with midrange correction, multipass strategies, quencher additives, and PEB-free processing addresses different aspects of the EBL process window and that their integration provides a comprehensive framework for managing stochastic scattering, diffusion, and chemical amplification effects. This framework advances dense nanoscale patterning in CARs and establishes guiding principles for optimizing resist design and process strategies in high-resolution EBL and potentially other advanced lithographies, such as extreme ultraviolet (EUV) lithography.
We explore nonlinear effects of wave-particle interactions on the diffusive shock acceleration (DSA) process in Type Ia-like supernova remnant (SNR) blast waves by implementing phenomenological models for magnetic field amplification (MFA), Alfvénic drift, and particle escape in time-dependent numerical simulations of nonlinear DSA. For typical SNR parameters, the cosmic-ray (CR) protons can be accelerated to PeV energies only if the region of amplified field ahead of the shock is extensive enough to contain the diffusion lengths of the particles of interest. Even with the help of Alfvénic drift, it remains somewhat challenging to construct a nonlinear DSA model for SNRs in which of the order of 10% of the supernova explosion energy is converted into CR energy and the magnetic field is amplified by a factor of 10 or so in the shock precursor, while, at the same time, the energy spectrum of PeV protons is steeper than E {sup –2}. To explore the influence of these physical effects on observed SNR emission, we also compute the resulting radio-to-gamma-ray spectra. Nonthermal emission spectra, especially in X-ray and gamma-ray bands, depend on the time-dependent evolution of the CR injection process, MFA, and particle escape, as well as the shock dynamic evolution. This result comes from the fact that the high-energy end of the CR spectrum is composed of particles that are injected in the very early stages of the blast wave evolution. Thus, it is crucial to better understand the plasma wave-particle interactions associated with collisionless shocks in detailed modeling of nonthermal radiation from SNRs.
In this report we study beryllium dihydride (BeH2) and acetylene (C2H2) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixed-node DMC calculations that might appear with the use of effective core potentials (ECPs) or other nonlocal operators. This is especially relevant for the recently introduced correlation consistent ECPs (ccECPs) for 2s2p elements. Corresponding ccECPs exhibit deeper potential functions due to higher fidelity to all-electron counterparts, which could lead to larger local energy fluctuations. We point out that the difficulties stem from issues that are straightforward to address by upgrades of basis sets, use of T-moves for nonlocal terms, inclusion of a few configurations into the trial function and similar. The resulting accuracy corresponds to the ccECP target (chemical accuracy) and it is in consistent agreement with independent correlated calculations. Further possibilities for upgrading the reliability of the DMC algorithm and considerations for better adapted and more robust Jastrow factors are discussed as well.
It is desired to develop heat exchangers able to be operated at high temperatures (750°C) and pressures (3636 psi) for use in advanced Brayton power cycle. Conventional materials have not had the high strength at temperature required for these applications previously, however a fairly new material Inconel 740H developed by Special Metals for the ultra-supercritical water fossil industry has shown good performance under these conditions. In further efforts to capitalize on these new high strength high temperature alloys CompRex has developed a diffusion bonding procedure capable of alloying compact high effectiveness heat exchangers that can perform under these high temperature and high-pressure conditions. Initial tests of the heat exchanger are being conducted at the University of Wisconsin using supercritical CO2 working fluid. The bonding process has been adjusted such that the strength of the bonded block has achieved over 90% yield and tensile strength of the 740H base material values. Grain size before and after bonding were measured to determine the extent of grain growth and grain diffusion across the interface. A discussion of the heat exchanger design, etching and initial tensile tests on sample bonds will be discussed.
It is desired to develop heat exchangers able to be operated at high temperatures (750˚C) and pressures (3636 psi) for use in advanced Brayton power cycle. Conventional materials have not had the high strength at temperature required for these applications previously, however a fairly new material Inconel 740H developed by Special Metals for the ultra-supercritical water fossil industry has shown good performance under these conditions. In further efforts to capitalize on these new high strength high temperature alloys CompRex has developed a diffusion bonding procedure capable of alloying compact high effectiveness heat exchangers that can perform under these high temperature and high-pressure conditions. Initial tests of the heat exchanger are being conducted at the University of Wisconsin using supercritical CO2 working fluid. The bonding process has been adjusted such that the strength of the bonded block has achieved over 90% yield and tensile strength of the 740H base material values. Grain size before and after bonding were measured to determine the extent of grain growth and grain diffusion across the interface. A discussion of the heat exchanger design, etching and initial tensile tests on sample bonds will be discussed.
Conventional petroleum, Fischer–Tropsch (FT), and other alternative hydrocarbon fuels typically contain a high concentration of lightly methylated iso-alkanes. However, until recently little work has been done on this important class of hydrocarbon components. In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for 3-methylheptane and 2,5-dimethylhexane in counterflow diffusion flames. This new dataset includes flame ignition, extinction, and speciation profiles. The high temperature oxidation of these fuels has been modeled using an extended transport database and a high temperature skeletal chemical kinetic model. The skeletal model is generated from a detailed model reduced using the directed relation graph with expert knowledge (DRG-X) methodology. The proposed skeletal model contains sufficient chemical fidelity to accurately predict the experimental speciation data in flames. The predictions are compared to elucidate the effects of number and location of the methyl substitutions. The location is found to have little effect on ignition and extinction in these counterflow diffusion flames. However, increasing the number of methyl substitutions was found to inhibit ignition and promote extinction. Chemical kinetic modelling simulations were used to correlate a fuel’s extinction propensity with its ability to populate the H radical concentration. In conclusion, species composition measurements indicate that the location and number of methyl substitutions was found to particularly affect the amount and type of alkenes observed.