Strain induced adatom correlations

NASA Astrophysics Data System (ADS)

Kappus, Wolfgang

2012-12-01

A Born-Green-Yvon type model for adatom density correlations is combined with a model for adatom interactions mediated by the strain in elastic anisotropic substrates. The resulting nonlinear integral equation is solved numerically for coverages from zero to a limit given by stability constraints. W, Nb, Ta and Au surfaces are taken as examples to show the effects of different elastic anisotropy regions. Results of the calculation are shown by appropriate plots and discussed. A mapping to superstructures is tried. Corresponding adatom configurations from Monte Carlo simulations are shown.

Substrate-mediated diffusion-induced growth of single-crystal nanowires.

PubMed

Mohammad, S Noor

2009-11-28

Theoretical investigations of the growth and growth rates of single-crystal nanowires (NWs) by vapor phase mechanisms have been carried out. Substrate-induced processes are assumed to dominate this growth. The modeling for growth takes adsorption, desorption, surface scattering, and diffusion into account. It takes into consideration also the retarding electric field arising from the scattering of the NW vapor species by both the substrate and the NW sidewalls. Growth characteristics under the influence of the retarding electric field have been studied. Competitive roles of adatom diffusivity and the electric field in the NW growth are elucidated. Influence of the growing NW length and the adatom impingement rate on the NW growth rate has been described. The effect of adatom collection area around each NW has been examined. The NW tapering and kinking have been explained. The fundamentals of the substrate induction and details of the growth parameters have been analyzed. The influence of foreign element catalytic agents in the vapor-liquid-solid mechanism has been presented. All these have led to the understanding and resolution of problems, controversies, and contradictions involving substrate-induced NW growths.

Hydrogen adatom interaction on graphene: A first principles study

DOE PAGES

Zhang, Wei; Lu, Wen-Cai; Zhang, Hong-Xing; ...

2018-05-01

Interaction between two hydrogen adatoms on graphene was studied by first-principles calculations. We showed that there is an attraction between two H adatoms on graphene. However, the strength of interaction between two hydrogen adatoms and magnetic properties of graphene are strongly dependent on the residence of the two adatoms on the graphene sublattices. Hydrogen adatoms introduce lattice distortion and electron localization in graphene which mediate the attractive interaction between the two H adatoms.

Hydrogen adatom interaction on graphene: A first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Wei; Lu, Wen-Cai; Zhang, Hong-Xing

Interaction between two hydrogen adatoms on graphene was studied by first-principles calculations. We showed that there is an attraction between two H adatoms on graphene. However, the strength of interaction between two hydrogen adatoms and magnetic properties of graphene are strongly dependent on the residence of the two adatoms on the graphene sublattices. Hydrogen adatoms introduce lattice distortion and electron localization in graphene which mediate the attractive interaction between the two H adatoms.

Electric-field noise from carbon-adatom diusion on a Au(110) surface: first-principles calculations and experiments

NASA Astrophysics Data System (ADS)

Sadeghpour, Hossein; Kim, Eunja; Safavi-Naini, Arghavan; Weck, Philippe; Hite, Dustin; McKay, Kyle; Pappas, David

2017-04-01

The decoherence of trapped-ion quantum gates due to heating of their motional modes is a fundamental science and engineering challenge. Mitigating this noise, is fundamental to efficient and scalable operations in ion microtraps. To understand heating at the trap-electrode surfaces, we investigate the possible source of noise by focusing on the diffusion of carbon-containing adsorbates onto the Au(110) surface. Using density functional theory and detailed scanning probe microscopy, we show that the diffusive motion of carbon adatom on gold surface significantly affect the energy landscape and adatom dipole moment variation. A model for the diffusion noise, which varies quadratically with the variation of the dipole moment, qualitatively reproduces the measured noise spectrum, and the estimate of the noise spectral density is in accord with measured values.

A model for adatom structures

NASA Astrophysics Data System (ADS)

Kappus, W.

1981-06-01

A model concerning adatom structures is proposed. Attractive nearest neighbour interactions, which may be of electronic nature lead to 2-dimensional condensation. Every pair bond causes and elastic dipole. The elastic dipoles interact via substrate strains with an anisotropic s -3 power law. Different types of adatoms or sites are permitted and many-body effects result, from the assumptions. Electric dipole interactions of adatoms are included for comparison. The model is applied to the W(110) surface and compared with superstructures experimentally found in the W(110)-0 system. It is found that there is still lack for an additional next-nearest neighbour interaction.

Studies of Cu adatom island ripening on Cu(100) by LEEM

NASA Astrophysics Data System (ADS)

Bussmann, Ezra; Kellogg, Gary L.

2007-03-01

Simple metal surfaces are model systems for characterizing kinetic processes governing the growth and stability of nanoscale structures. It is generally presumed that diffusive transport of adatoms across terraces determines the rate of these processes. However, STM studies in the temperature range T˜330-420 K reveal that transport between step edges on the Cu(100) surface is limited by detachment barriers at the step edges, rather than by the adatom diffusion barrier.^1 This is because on the Cu(100) surface, mass transport is mediated primarily by vacancies, instead of adatoms. We have used low energy electron microscopy (LEEM) movies to characterize coarsening of Cu islands on the Cu(100) surface in the range T˜460-560 K. By measuring the temperature dependence of the island decay rate we find an activation barrier of 0.9±0.1 eV. This value is comparable to the 0.80±0.03 eV barrier found in STM studies.^1 However, we are not able to conclude that transport is entirely detachment limited at these elevated temperatures. This work serves as background to establish whether or not Pd alloying in the Cu(100) surface will slow Cu surface transport. ^2 1. C. Kl"unker, et al., PRB 58, R7556 (1998). 2. M. L. Grant, et al., PRL 86, 4588 (2001). Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. DOE NNSA, Contract No. DE-AC04-94AL85000.

Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi{sub 2}Se{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ryabishchenkova, A. G., E-mail: ryaange@gmail.com; Otrokov, M. M.; Kuznetsov, V. M.

2015-09-15

Ab initio study of the adsorption, diffusion, and intercalation of alkali metal adatoms on the (0001) step surface of the topological insulator Bi{sub 2}Se{sub 3} has been performed for the case of low coverage. The calculations of the activation energies of diffusion of adatoms on the surface and in van der Waals gaps near steps, as well as the estimate of diffusion lengths, have shown that efficient intercalation through steps is possible only for Li and Na. Data obtained for K, Rb, and Cs atoms indicate that their thermal desorption at high temperatures can occur before intercalation. The results havemore » been discussed in the context of existing experimental data.« less

Equilibria Configurations for Epitaxial Crystal Growth with Adatoms

NASA Astrophysics Data System (ADS)

Caroccia, Marco; Cristoferi, Riccardo; Dietrich, Laurent

2018-05-01

The behavior of a surface energy F}(E,u)} , where E is a set of finite perimeter and u\\in L^1(partial^{*} E, R_+) , is studied. These energies have been recently considered in the context of materials science to derive a new model in crystal growth that takes into account the effect of atoms, the freely diffusing on the surface (called adatoms), which are responsible for morphological evolution through an attachment and detachment process. Regular critical points, the existence and uniqueness of minimizers are discussed and the relaxation of F in a general setting under the L 1 convergence of sets and the vague convergence of measures is characterized. This is part of an ongoing project aimed at an analytical study of diffuse interface approximations of the associated evolution equations.

Applicability of the Fokker-Planck equation to the description of diffusion effects on nucleation

NASA Astrophysics Data System (ADS)

Sorokin, M. V.; Dubinko, V. I.; Borodin, V. A.

2017-01-01

The nucleation of islands in a supersaturated solution of surface adatoms is considered taking into account the possibility of diffusion profile formation in the island vicinity. It is shown that the treatment of diffusion-controlled cluster growth in terms of the Fokker-Planck equation is justified only provided certain restrictions are satisfied. First of all, the standard requirement that diffusion profiles of adatoms quickly adjust themselves to the actual island sizes (adiabatic principle) can be realized only for sufficiently high island concentration. The adiabatic principle is essential for the probabilities of adatom attachment to and detachment from island edges to be independent of the adatom diffusion profile establishment kinetics, justifying the island nucleation treatment as the Markovian stochastic process. Second, it is shown that the commonly used definition of the "diffusion" coefficient in the Fokker-Planck equation in terms of adatom attachment and detachment rates is justified only provided the attachment and detachment are statistically independent, which is generally not the case for the diffusion-limited growth of islands. We suggest a particular way to define the attachment and detachment rates that allows us to satisfy this requirement as well. When applied to the problem of surface island nucleation, our treatment predicts the steady-state nucleation barrier, which coincides with the conventional thermodynamic expression, even though no thermodynamic equilibrium is assumed and the adatom diffusion is treated explicitly. The effect of adatom diffusional profiles on the nucleation rate preexponential factor is also discussed. Monte Carlo simulation is employed to analyze the applicability domain of the Fokker-Planck equation and the diffusion effect beyond it. It is demonstrated that a diffusional cloud is slowing down the nucleation process for a given monomer interaction with the nucleus edge.

Functionalization and migration of bromine adatoms on zigzag graphene nanoribbons: A first-principles study

NASA Astrophysics Data System (ADS)

Jaiswal, Neeraj K.; Kumar, Amit; Patel, Chandrabhan

2018-05-01

Tailoring the electronic band gap of graphene nanoribbons (GNR) through edge functionalization and understanding the adsorption of guest adatoms on GNR is crucial for realization of upcoming organic devices. In the present work, we have investigated the structural stability and electronic property of bromine (Br) termination at the edges of zigzag GNR (ZGNR). The migration pathways of Br adatom on ZGNR have also been discussed along four different diffusion paths. It is revealed that Br termination induces metallicity in ZGNR and caused upward shifting of Fermi level. Further, the migration is predicted to take place preferable along the ribbon edges whereas across the ribbon width, migration is least probable to take place due to sufficiently higher migration barrier of ˜160 meV.

Ti, Al and N adatom adsorption and diffusion on rocksalt cubic AlN (001) and (011) surfaces: Ab initio calculations

NASA Astrophysics Data System (ADS)

Mastail, C.; David, M.; Nita, F.; Michel, A.; Abadias, G.

2017-11-01

We use ab initio calculations to determine the preferred nucleation sites and migration pathways of Ti, Al and N adatoms on cubic NaCl-structure (B1) AlN surfaces, primary inputs towards a further thin film growth modelling of the TiAlN alloy system. The potential energy landscape is mapped out for both metallic species and nitrogen adatoms for two different AlN surface orientations, (001) and (110), using density functional theory. For all species, the adsorption energies on AlN(011) surface are larger than on AlN(001) surface. Ti and Al adatom adsorption energy landscapes determined at 0 K by ab initio show similar features, with stable binding sites being located in, or near, epitaxial surface positions, with Ti showing a stronger binding compared to Al. In direct contrast, N adatoms (Nad) adsorb preferentially close to N surface atoms (Nsurf), thus forming strong N2-molecule-like bonds on both AlN(001) and (011). Similar to N2 desorption mechanisms reported for other cubic transition metal nitride surfaces, in the present work we investigate Nad/Nsurf desorption on AlN(011) using a drag calculation method. We show that this process leaves a Nsurf vacancy accompanied with a spontaneous surface reconstruction, highlighting faceting formation during growth.

Modulation of Kekulé adatom ordering due to strain in graphene

NASA Astrophysics Data System (ADS)

González-Árraga, L.; Guinea, F.; San-Jose, P.

2018-04-01

Intervalley scattering of carriers in graphene at "top" adatoms may give rise to a hidden Kekulé ordering pattern in the adatom positions. This ordering is the result of a rapid modulation in the electron-mediated interaction between adatoms at the wave vector K -K' , which has been shown experimentally and theoretically to dominate their spatial distribution. Here we show that the adatom interaction is extremely sensitive to strain in the supporting graphene, which leads to a characteristic spatial modulation of the Kekulé order as a function of adatom distance. Our results suggest that the spatial distributions of adatoms could provide a way to measure the type and magnitude of strain in graphene and the associated pseudogauge field with high accuracy.

Binding of an adatom to a simple metal surface

NASA Technical Reports Server (NTRS)

Huntington, H. B.; Turk, L. A.; White, W. W., III

1975-01-01

The density functional formalism of Hohenberg and Kohn is used to investigate the energies, charge densities and forces which hold an adatom on the surface of a simple metal. The valence wavefunction of the adatom is fitted to the Herman-Skillman solutions at large distance and is simplified somewhat in the core region. The field of the ion is represented by the Ashcroft pseudopotential. For the metal the jellium model is used. Detailed calculations are carried out for a sodium adatom on a sodium surface. Simply juxtaposing adatom and surface gives a binding energy of about 1/3 eV. This value is approximately twice the surface energy per atom in the close-packed plane. Charge redistributions as determined variationally increase the binding energy by about 10%. The equilibrium distance for the adatom turns out to be 1.66 A from the surface, as compared with 1.52 A, the observed value for one-half the distance between the close-packed planes.

Diffusion lengths of silicon solar cells from luminescence images

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wuerfel, P.; Trupke, T.; Puzzer, T.

A method for spatially resolved measurement of the minority carrier diffusion length in silicon wafers and in silicon solar cells is introduced. The method, which is based on measuring the ratio of two luminescence images taken with two different spectral filters, is applicable, in principle, to both photoluminescence and electroluminescence measurements and is demonstrated experimentally by electroluminescence measurements on a multicrystalline silicon solar cell. Good agreement is observed with the diffusion length distribution obtained from a spectrally resolved light beam induced current map. In contrast to the determination of diffusion lengths from one single luminescence image, the method proposed heremore » gives absolute values of the diffusion length and, in comparison, it is much less sensitive to lateral voltage variations across the cell area as caused by local variations of the series resistance. It is also shown that measuring the ratio of two luminescence images allows distinguishing shunts or surface defects from bulk defects.« less

Native gallium adatoms discovered on atomically-smooth gallium nitride surfaces at low temperature.

PubMed

Alam, Khan; Foley, Andrew; Smith, Arthur R

2015-03-11

In advanced compound semiconductor devices, such as in quantum dot and quantum well systems, detailed atomic configurations at the growth surfaces are vital in determining the structural and electronic properties. Therefore, it is important to investigate the surface reconstructions in order to make further technological advancements. Usually, conventional semiconductor surfaces (e.g., arsenides, phosphides, and antimonides) are highly reactive due to the existence of a high density of group V (anion) surface dangling bonds. However, in the case of nitrides, group III rich growth conditions in molecular beam epitaxy are usually preferred leading to group III (Ga)-rich surfaces. Here, we use low-temperature scanning tunneling microscopy to reveal a uniform distribution of native gallium adatoms with a density of 0.3%-0.5% of a monolayer on the clean, as-grown surface of nitrogen polar GaN(0001̅) having the centered 6 × 12 reconstruction. Unseen at room temperature, these Ga adatoms are strongly bound to the surface but move with an extremely low surface diffusion barrier and a high density saturation coverage in thermodynamic equilibrium with Ga droplets. Furthermore, the Ga adatoms reveal an intrinsic surface chirality and an asymmetric site occupation. These observations can have important impacts in the understanding of gallium nitride surfaces.

Dependence of Exciton Diffusion Length and Diffusion Coefficient on Photophysical Parameters in Bulk Heterojunction Organic Solar Cells

NASA Astrophysics Data System (ADS)

Yeboah, Douglas; Singh, Jai

2017-11-01

Recently, the dependence of exciton diffusion length (LD ) on some photophysical parameters of organic solids has been experimentally demonstrated, however no systematic theoretical analysis of this phenomenon has been carried out. We have conducted a theoretical study by using the Förster resonance energy transfer and Dexter carrier transfer mechanisms together with the Einstein-Smoluchowski diffusion equation to derive analytical models for the diffusion lengths (LD ) and diffusion coefficients (D) of singlet (S) and triplet (T) excitons in organic solids as functions of spectral overlap integral (J) , photoluminescence (PL) quantum yield (φD ) , dipole moment (μT ) and refractive index (n) of the photoactive material. The exciton diffusion lengths and diffusion coefficients in some selected organic solids were calculated, and we found that the singlet exciton diffusion length (LDS ) increases with φD and J, and decreases with n. Also, the triplet exciton diffusion length (LDT ) increases with φD and decreases with μT . These may be achieved through doping the organic solids into broad optical energy gap host materials as observed in previous experiments. The calculated exciton diffusion lengths are compared with experimental values and a reasonably good agreement is found between them. The results presented are expected to provide insight relevant to the synthesis of new organic solids for fabrication of bulk heterojunction organic solar cells characterized by better power conversion efficiency.

Substrate strain induced interaction of adatoms on W (110)

NASA Astrophysics Data System (ADS)

Kappus, W.

1980-09-01

The interaction of adatoms due to elastic strains created in an elastically isotropic substrate is investigated. For cases where the adatoms occupy sites with low symmetry, an angular dependent interaction results which falls off as s-3 at large distances. An exact expression is given for the long range interaction in terms of an anisotropy parameter of the force dipole tensor. The short range interaction is calculated by introducing a smooth cutoff. Interactions of adatoms on near neighbour sites on W (110) are given.

Adatom lifetime in film growth at solid surfaces in the framework of the Johnson Mehl Avrami Kolmogorov model

NASA Astrophysics Data System (ADS)

Tomellini, M.; Fanfoni, M.

1999-10-01

On the basis of the quasi-static approximation and for simultaneous nucleation the adatom lifetime, τ, during film growth at solid surfaces has been computed by Monte Carlo (MC) simulation. The quantity DN0τ, N0 and D being respectively the cluster density and the adatom diffusion coefficient, is found to depend upon the portion of surface covered by clusters and, very weakly, on N0. Moreover, a stochastic approach based on the Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory has been developed to obtain the analytical expression of the MC curve. The collision factor of the mean island has been calculated and compared with those previously obtained from the uniform depletion approximation and the lattice approximation.

Orbital symmetry fingerprints for magnetic adatoms in graphene

NASA Astrophysics Data System (ADS)

Uchoa, Bruno; Yang, Ling; Tsai, S.-W.; Peres, N. M. R.; Castro Neto, A. H.

2014-01-01

In this paper, we describe the formation of local resonances in graphene in the presence of magnetic adatoms containing localized orbitals of arbitrary symmetry, corresponding to any given angular momentum state. We show that quantum interference effects which are naturally inbuilt in the honeycomb lattice in combination with the specific orbital symmetry of the localized state lead to the formation of fingerprints in differential conductance curves. In the presence of Jahn-Teller distortion effects, which lift the orbital degeneracy of the adatoms, the orbital symmetries can lead to distinctive signatures in the local density of states. We show that those effects allow scanning tunneling probes to characterize adatoms and defects in graphene.

Size-dependent quantum diffusion of Gd atoms within Fe nano-corrals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, J.; Cao, R. X.; Miao, B. F.

2013-12-01

We systematically studied the size-dependent quantum diffusion of Gd atoms within Fe circular quantum corrals on Ag(111). By varying the size of the quantum corrals, different types of patterns are observed inside the corrals, including a single dot and circular orbits for the diffusion of Gd adatoms. In addition, the motion of the adatoms also forms circular-like orbits outside the corral. Via quantitative analysis, we confirm that the regions with adatoms' high visiting probability are consistent with the positions of the local electronic density-of-states maxima, both inside and outside the corrals within a < 0.2 nm offset. The results agreemore » well with kinetic Monte Carlo simulations that utilize the experimentally determined interaction between Gd and Fe circular corrals. These findings demonstrate that one can engineer adatom motion by controlling the size of the quantum corrals.« less

Strong correlation effects in theoretical STM studies of magnetic adatoms

NASA Astrophysics Data System (ADS)

Dang, Hung T.; dos Santos Dias, Manuel; Liebsch, Ansgar; Lounis, Samir

2016-03-01

We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111) surface, which are expected to represent the opposite limits of Kondo physics and local moment behavior, using a combination of density functional theory and both quantum Monte Carlo and exact diagonalization impurity solvers. We examine in detail the effects of temperature T , correlation strength U , and impurity d electron occupancy Nd on the local density of states. We also study the effective coherence energy scale, i.e., the Kondo temperature TK, which can be extracted from the STM spectra. Theoretical STM spectra are computed as a function of STM tip position relative to each adatom. Because of the multiorbital nature of the adatoms, the STM spectra are shown to consist of a complicated superposition of orbital contributions, with different orbital symmetries, self-energies, and Kondo temperatures. For a Mn adatom, which is close to half-filling, the STM spectra are featureless near the Fermi level. On the other hand, the quasiparticle peak for a Co adatom gives rise to strongly position-dependent Fano line shapes.

THE DIFFUSION LENGTH OF THERMAL NEUTRONS IN PORTLAND CONCRETE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dugdale, R.A.; Healy, E.

1957-10-01

A measurement of the diffusion length of thermal neutrons in Portland concrete, originally raade by Salmon two years previously, has been repeated. An apparent decrease from 7.04 cm to 6.61 cm has oocurred. This change, which is only four times the standard deviation of the result, could be due to a small increase in water content. In assessing the amount required, a discrepancy between calculated and measured diffusion length was found. Possible explanations of the discrepancy are discussed. (auth)

Investigation of diffusion length distribution on polycrystalline silicon wafers via photoluminescence methods

PubMed Central

Lou, Shishu; Zhu, Huishi; Hu, Shaoxu; Zhao, Chunhua; Han, Peide

2015-01-01

Characterization of the diffusion length of solar cells in space has been widely studied using various methods, but few studies have focused on a fast, simple way to obtain the quantified diffusion length distribution on a silicon wafer. In this work, we present two different facile methods of doing this by fitting photoluminescence images taken in two different wavelength ranges or from different sides. These methods, which are based on measuring the ratio of two photoluminescence images, yield absolute values of the diffusion length and are less sensitive to the inhomogeneity of the incident laser beam. A theoretical simulation and experimental demonstration of this method are presented. The diffusion length distributions on a polycrystalline silicon wafer obtained by the two methods show good agreement. PMID:26364565

Probing sub-alveolar length scales with hyperpolarized-gas diffusion NMR

NASA Astrophysics Data System (ADS)

Miller, Wilson; Carl, Michael; Mooney, Karen; Mugler, John; Cates, Gordon

2009-05-01

Diffusion MRI of the lung is a promising technique for detecting alterations of normal lung microstructure in diseases such as emphysema. The length scale being probed using this technique is related to the time scale over which the helium-3 or xenon-129 diffusion is observed. We have developed new MR pulse sequence methods for making diffusivity measurements at sub-millisecond diffusion times, allowing one to probe smaller length scales than previously possible in-vivo, and opening the possibility of making quantitative measurements of the ratio of surface area to volume (S/V) in the lung airspaces. The quantitative accuracy of simulated and experimental measurements in microstructure phantoms will be discussed, and preliminary in-vivo results will be presented.

Migration of Carbon Adatoms on the Surface of Charged SWCNT

NASA Astrophysics Data System (ADS)

Han, Longtao; Krstic, Predrag; Kaganovich, Igor

2016-10-01

In volume plasma, the growth of SWCNT from a transition metal catalyst could be enhanced by incoming carbon flux on SWCNT surface, which is generated by the adsorption and migration of carbon adatoms on SWCNT surface. In addition, the nanotube can be charged by the irradiation of plasma particles. How this charging effect will influence the adsorption and migration behavior of carbon atom has not been revealed. Using Density Functional Theory, Nudged Elastic Band and Kinetic Monte Carlo method, we found equilibrium sites, vibrational frequency, adsorption energy, most probable pathways for migration of adatoms, and the barrier sizes along these pathways. The metallic (5,5) SWCNT can support a fast migration of the carbon adatom along a straight path with low barriers, which is further enhanced by the presence of negative charge on SWCNT. The enhancement is contributed by the higher adsorption energy and thence longer lifetime of adatom on the charged SWCNT surface. The lifetime and migration distance of adatom increase by three and two orders of magnitude, respectively, as shown by Kinetic Monte Carlo simulation. These results support the surface migration mechanism of SWCNT growth in plasma environment. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Material Sciences and Engineering Division.

Zero-Point Spin-Fluctuations of Single Adatoms.

PubMed

Ibañez-Azpiroz, Julen; Dos Santos Dias, Manuel; Blügel, Stefan; Lounis, Samir

2016-07-13

Stabilizing the magnetic signal of single adatoms is a crucial step toward their successful usage in widespread technological applications such as high-density magnetic data storage devices. The quantum mechanical nature of these tiny objects, however, introduces intrinsic zero-point spin-fluctuations that tend to destabilize the local magnetic moment of interest by dwindling the magnetic anisotropy potential barrier even at absolute zero temperature. Here, we elucidate the origins and quantify the effect of the fundamental ingredients determining the magnitude of the fluctuations, namely, the (i) local magnetic moment, (ii) spin-orbit coupling, and (iii) electron-hole Stoner excitations. Based on a systematic first-principles study of 3d and 4d adatoms, we demonstrate that the transverse contribution of the fluctuations is comparable in size to the magnetic moment itself, leading to a remarkable ≳50% reduction of the magnetic anisotropy energy. Our analysis gives rise to a comprehensible diagram relating the fluctuation magnitude to characteristic features of adatoms, providing practical guidelines for designing magnetically stable nanomagnets with minimal quantum fluctuations.

Assessment of passive muscle elongation using Diffusion Tensor MRI: Correlation between fiber length and diffusion coefficients.

PubMed

Mazzoli, Valentina; Oudeman, Jos; Nicolay, Klaas; Maas, Mario; Verdonschot, Nico; Sprengers, Andre M; Nederveen, Aart J; Froeling, Martijn; Strijkers, Gustav J

2016-12-01

In this study we investigated the changes in fiber length and diffusion parameters as a consequence of passive lengthening and stretching of the calf muscles. We hypothesized that changes in radial diffusivity (RD) are caused by changes in the muscle fiber cross sectional area (CSA) as a consequence of lengthening and shortening of the muscle. Diffusion Tensor MRI (DT-MRI) measurements were made twice in five healthy volunteers, with the foot in three different positions (30° plantarflexion, neutral position and 15° dorsiflexion). The muscles of the calf were manually segmented on co-registered high resolution anatomical scans, and maps of RD and axial diffusivity (AD) were reconstructed from the DT-MRI data. Fiber tractography was performed and mean fiber length was calculated for each muscle group. Significant negative correlations were found between the changes in RD and changes in fiber length in the dorsiflexed and plantarflexed positions, compared with the neutral foot position. Changes in AD did not correlate with changes in fiber length. Assuming a simple cylindrical model with constant volume for the muscle fiber, the changes in the muscle fiber CSA were calculated from the changes in fiber length. In line with our hypothesis, we observed a significant positive correlation of the CSA with the measured changes in RD. In conclusion, we showed that changes in diffusion coefficients induced by passive muscle stretching and lengthening can be explained by changes in muscle CSA, advancing the physiological interpretation of parameters derived from skeletal muscle DT-MRI. Copyright © 2016 John Wiley & Sons, Ltd.

Theoretical study of optical conductivity of graphene with magnetic and nonmagnetic adatoms

NASA Astrophysics Data System (ADS)

Majidi, Muhammad Aziz; Siregar, Syahril; Rusydi, Andrivo

2014-11-01

We present a theoretical study of the optical conductivity of graphene with magnetic and nonmagnetic adatoms. First, by introducing an alternating potential in a pure graphene, we demonstrate a gap formation in the density of states and the corresponding optical conductivity. We highlight the distinction between such a gap formation and the so-called Pauli blocking effect. Next, we apply this idea to graphene with adatoms by introducing magnetic interactions between the carrier spins and the spins of the adatoms. Exploring various possible ground-state spin configurations of the adatoms, we find that the antiferromagnetic configuration yields the lowest total electronic energy and is the only configuration that forms a gap. Furthermore, we analyze four different circumstances leading to similar gaplike structures and propose a means to interpret the magneticity and the possible orderings of the adatoms on graphene solely from the optical conductivity data. We apply this analysis to the recently reported experimental data of oxygenated graphene.

Permeability and kinetic coefficients for mesoscale BCF surface step dynamics: Discrete two-dimensional deposition-diffusion equation analysis

DOE PAGES

Zhao, Renjie; Evans, James W.; Oliveira, Tiago J.

2016-04-08

Here, a discrete version of deposition-diffusion equations appropriate for description of step flow on a vicinal surface is analyzed for a two-dimensional grid of adsorption sites representing the stepped surface and explicitly incorporating kinks along the step edges. Model energetics and kinetics appropriately account for binding of adatoms at steps and kinks, distinct terrace and edge diffusion rates, and possible additional barriers for attachment to steps. Analysis of adatom attachment fluxes as well as limiting values of adatom densities at step edges for nonuniform deposition scenarios allows determination of both permeability and kinetic coefficients. Behavior of these quantities is assessedmore » as a function of key system parameters including kink density, step attachment barriers, and the step edge diffusion rate.« less

Permeability and kinetic coefficients for mesoscale BCF surface step dynamics: Discrete two-dimensional deposition-diffusion equation analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Renjie; Evans, James W.; Oliveira, Tiago J.

Here, a discrete version of deposition-diffusion equations appropriate for description of step flow on a vicinal surface is analyzed for a two-dimensional grid of adsorption sites representing the stepped surface and explicitly incorporating kinks along the step edges. Model energetics and kinetics appropriately account for binding of adatoms at steps and kinks, distinct terrace and edge diffusion rates, and possible additional barriers for attachment to steps. Analysis of adatom attachment fluxes as well as limiting values of adatom densities at step edges for nonuniform deposition scenarios allows determination of both permeability and kinetic coefficients. Behavior of these quantities is assessedmore » as a function of key system parameters including kink density, step attachment barriers, and the step edge diffusion rate.« less

Surface diffusion on SrTiO3 (100): A temperature accelerated dynamics and first principles study

NASA Astrophysics Data System (ADS)

Hong, Minki; Wohlwend, Jennifer L.; Behera, Rakesh K.; Phillpot, Simon R.; Sinnott, Susan B.; Uberuaga, Blas P.

2013-11-01

Temperature accelerated dynamics (TAD) with an empirical potential is used to predict diffusion mechanisms and energy barriers associated with surface diffusion of adatoms and surface vacancies on (100) SrTiO3 (STO). Specifically, Sr, O, and Ti adatoms and vacancies are investigated on each termination - SrO and TiO2 - of the SrTiO3 surface. We find that the empirical potential predicts different surface mobility of adatoms depending on the surface termination: they are mobile with relatively low diffusion barriers on the SrO-terminated surface, whereas they are largely immobile on the TiO2-terminated surface. One important finding is that, of the two binding sites on the SrO-terminated surface, one is typically very close in energy to the saddle point. Thus, one of the two sites is a good estimator of the migration energy of the adatom, a conclusion supported by select density functional theory (DFT) calculations. Motivated by this result, we calculate the migration energies for a number of metal elements on the SrO-terminated surface: Ti, Ba, La, and Al. The DFT results also reveal that the details of the migration mechanism depend on the charge state of the diffusing species and that the ability of the empirical potential to properly estimate the migration mechanism depends on the magnitude and variability of the charge transfer between the adatom and the surface.

Determination of carrier diffusion length in GaN

NASA Astrophysics Data System (ADS)

Hafiz, Shopan; Zhang, Fan; Monavarian, Morteza; Avrutin, Vitaliy; Morkoç, Hadis; Özgür, Ümit; Metzner, Sebastian; Bertram, Frank; Christen, Jürgen; Gil, Bernard

2015-01-01

Diffusion lengths of photo-excited carriers along the c-direction were determined from photoluminescence (PL) and cross-sectional cathodoluminescence (CL) measurements in p- and n-type GaN epitaxial layers grown on c-plane sapphire by metal-organic chemical vapor deposition. The investigated samples incorporate a 6 nm thick In0.15Ga0.85N active layer capped with either 500 nm p-GaN or 1500 nm n-GaN. The top GaN layers were etched in steps and PL from the InGaN active region and the underlying layers was monitored as a function of the top GaN thickness upon photo-generation near the surface region by above bandgap excitation. Taking into consideration the absorption in the top GaN layer as well as active and underlying layers, the diffusion lengths at 295 K and at 15 K were measured to be 93 ± 7 nm and 70 ± 7 nm for Mg-doped p-type GaN and 432 ± 30 nm and 316 ± 30 nm for unintentionally doped n-type GaN, respectively, at photogenerated carrier densities of 4.2 × 1018 cm-3 using PL spectroscopy. CL measurements of the unintentionally doped n-type GaN layer at much lower carrier densities of 1017 cm-3 revealed a longer diffusion length of 525 ± 11 nm at 6 K.

Resonant scattering due to adatoms in graphene: Top, bridge, and hollow positions

NASA Astrophysics Data System (ADS)

Irmer, Susanne; Kochan, Denis; Lee, Jeongsu; Fabian, Jaroslav

2018-02-01

We present a theoretical study of resonance characteristics in graphene from adatoms with s or pz character binding in top, bridge, and hollow positions. The adatoms are described by two tight-binding parameters: on-site energy and hybridization strength. We explore a wide range of different magnitudes of these parameters by employing T -matrix calculations in the single adatom limit and by tight-binding supercell calculations for dilute adatom coverage. We calculate the density of states and the momentum relaxation rate and extract the resonance level and resonance width. The top position with a large hybridization strength or, equivalently, small on-site energy, induces resonances close to zero energy. The bridge position, compared to top, is more sensitive to variation in the orbital tight-binding parameters. Resonances within the experimentally relevant energy window are found mainly for bridge adatoms with negative on-site energies. The effect of resonances from the top and bridge positions on the density of states and momentum relaxation rate is comparable and both positions give rise to a power-law decay of the resonant state in graphene. The hollow position with s orbital character is affected from destructive interference, which is seen from the very narrow resonance peaks in the density of states and momentum relaxation rate. The resonant state shows no clear tendency to a power-law decay around the impurity and its magnitude decreases strongly with lowering the adatom content in the supercell calculations. This is in contrast to the top and bridge positions. We conclude our study with a comparison to models of pointlike vacancies and strong midgap scatterers. The latter model gives rise to significantly higher momentum relaxation rates than caused by single adatoms.

Lifetime and diffusion length measurements on silicon material and solar cells

NASA Technical Reports Server (NTRS)

Othmer, S.; Chen, S. C.

1978-01-01

Experimental methods were evaluated for the determination of lifetime and diffusion length in silicon intentionally doped with potentially lifetime-degrading impurities found in metallurgical grade silicon, impurities which may be residual in low-cost silicon intended for use in terrestrial flat-plate arrays. Lifetime measurements were made using a steady-state photoconductivity method. Diffusion length determinations were made using short-circuit current measurements under penetrating illumination. Mutual consistency among all experimental methods was verified, but steady-state photoconductivity was found preferable to photoconductivity decay at short lifetimes and in the presence of traps. The effects of a number of impurities on lifetime in bulk material, and on diffusion length in cells fabricated from this material, were determined. Results are compared with those obtained using different techniques. General agreement was found in terms of the hierarchy of impurities which degrade the lifetime.

Diffusion length measurements using the scanning electron microscope. [in semiconductor devices

NASA Technical Reports Server (NTRS)

Weizer, V. G.

1975-01-01

A measurement technique employing the scanning electron microscope is described in which values of the true bulk diffusion length are obtained. It is shown that surface recombination effects can be eliminated through the application of highly doped surface field layers. The influence of high injection level effects and low-high junction current generation on the resulting measurement was investigated. Close agreement is found between the diffusion lengths measured by this method and those obtained using a penetrating radiation technique.

Adatoms in graphene nanoribbons: spintronic properties and the quantum spin Hall phase

NASA Astrophysics Data System (ADS)

Ganguly, Sudin; Basu, Saurabh

2017-11-01

We study the charge and spin transport in a two terminal graphene nanoribbon (GNR) decorated with random distribution of Gold (Au) adatoms using a Kane-Mele model. The presence of the quantum spin Hall (QSH) phase is found to crucially depend on the strength of the intrinsic spin-orbit term, while the plateau in the longitudinal conductance at a 2e^2/h value is not the smoking gun for the QSH phase. Thus the Au adatoms which manage to induce only a small intrinsic spin-orbit coupling cannot guarantee a QSH phase, albeit yielding a 2e^2/h plateau in the longitudinal conductance around the zero of the Fermi energy. If other adatoms can induce larger spin-orbit strengths (we call them hypothetical adatoms), they would ensure both the plateau and the QSH phase as is evident from the presence of the conducting edge states. Motivated by these results, the spintronic applications are explored via computing the spin polarized conductance for both Au and hypothetical adatoms. The y-component of the spin polarized conductance renders the dominant contribution owing to the finite width of the GNR in the y-direction and is found to possess strikingly similar features with that of the longitudinal conductance. The other two components, namely x and z are small but finite and hence have relevance in spintronic applications. Moreover, via computing the local current distribution, we show the clear emergence of edge states in the case of hypothetical adatoms, which are conspicuously absent for Au decorated GNRs.

Role of substrate in the surface diffusion and kinetic roughening of nanocrystallised nickel electrodeposits

NASA Astrophysics Data System (ADS)

Nzoghe-Mendome, L.; Aloufy, A.; Ebothé, J.; El Messiry, M.; Hui, D.

2009-02-01

The surface growth and roughening of nano-crystallised Ni electrodeposits prepared at the same conditions have been studied on Cu, Au and ITO substrates. The Ni films obtained are characterised by the same face-centred cubic structure with a texture affected by the substrate chemical nature. Practically, the same small-sized grains of 83 nm mean height depicting a statistical mono-mode feature grow on Cu. A three-modal feature corresponding to the biggest and compact crystallites of 335, 368 and 400 nm mean height is obtained with Au. Two typical modes, respectively, linked to isolated big crystallites of 343 nm mean height and large zones of small grains of 170 nm height, result from the ITO effect. The surface transport properties of Ni ad-atoms on each substrate have been studied from the theoretical approach including the film global roughness measured by AFM. It is shown that the ad-atom diffusion coefficients ( D s) ranged in the interval 10 -10-10 -9 cm 2 s -1 are greatly affected by the non-equilibrium conditions of the film formation. Cu and ITO, respectively, lead to Λ s=11.92 and 14.30 nm, while the higher D s value and diffusion length Λ s=37.32 nm are obtained with Au substrate.

Measurement of minority carrier diffusion lengths in GaAs nanowires by a nanoprobe technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Darbandi, A.; Watkins, S. P., E-mail: simonw@sfu.ca

Minority carrier diffusion lengths in both p-type and n-type GaAs nanowires were studied using electron beam induced current by means of a nanoprobe technique without lithographic processing. The diffusion lengths were determined for Au/GaAs rectifying junctions as well as axial p-n junctions. By incorporating a thin lattice-matched InGaP passivating shell, a 2-fold enhancement in the minority carrier diffusion lengths and one order of magnitude reduction in the surface recombination velocity were achieved.

Smallest Nanoelectronics with Adatom Chains

NASA Technical Reports Server (NTRS)

Yamada, Toshishige; Saini, Subhash (Technical Monitor)

1998-01-01

This viewgraph presentation is focused on the general aspect of atomic chain electronics that I have been studying. Results have been published before, but are being rederived here using a new physical/mathematical picture/model, which deepens the physical understanding. Precise adatom structures can be used as a template on a regulated surface with no uncertainty.

Kinetic barriers for Cd and Te adatoms on Cd and Te terminated CdTe (111) surface using ab initio simulations

NASA Astrophysics Data System (ADS)

Naderi, Ebadollah; Nanavati, Sachin P.; Majumder, Chiranjib; Ghaisas, S. V.

2014-03-01

In the present work we have calculated using density functional theory (DFT), diffusion barrier potentials on both the CdTe (111) surfaces, Cd terminated (A-type) & Te terminated (B-type). We employ nudge elastic band method (NEB) for obtaining the barrier potentials. The barrier is computed for Cd and for Te adatoms on both A-type and B-type surfaces. We report two energetically favourable positions along the normal to the surface, one above and other below the surface. The one above the surface has binding energy slightly more the one below. According to the results of this work, binding energy (in all cases) for adatoms are reasonable and close to experimental data. The barrier potential for hopping adatoms (Cd and Te) on both the surfaces is less than 0.35 eV. Apart from these most probable sites, there are other at least two sites on both the types of surfaces which are meta stable. We have also computed barriers for hopping to and from these meta stable positions. The present results can shade light on the defect formation mechanism in CdTe thin films during growth. The authors would like to thank C-DAC for the computing time on its PARAM series of supercomputers and DST Govt. of India, for partial funding.

Electron Doping of Ultrathin Black Phosphorus with Cu Adatoms.

PubMed

Koenig, Steven P; Doganov, Rostislav A; Seixas, Leandro; Carvalho, Alexandra; Tan, Jun You; Watanabe, Kenji; Taniguchi, Takashi; Yakovlev, Nikolai; Castro Neto, Antonio H; Özyilmaz, Barbaros

2016-04-13

Few-layer black phosphorus is a monatomic two-dimensional crystal with a direct band gap that has high carrier mobility for both holes and electrons. Similarly to other layered atomic crystals, like graphene or layered transition metal dichalcogenides, the transport behavior of few-layer black phosphorus is sensitive to surface impurities, adsorbates, and adatoms. Here we study the effect of Cu adatoms onto few-layer black phosphorus by characterizing few-layer black phosphorus field effect devices and by performing first-principles calculations. We find that the addition of Cu adatoms can be used to controllably n-dope few layer black phosphorus, thereby lowering the threshold voltage for n-type conduction without degrading the transport properties. We demonstrate a scalable 2D material-based complementary inverter which utilizes a boron nitride gate dielectric, a graphite gate, and a single bP crystal for both the p- and n-channels. The inverter operates at matched input and output voltages, exhibits a gain of 46, and does not require different contact metals or local electrostatic gating.

Effective defect diffusion lengths in Ar-ion bombarded 3C-SiC

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.; ...

2016-04-14

Above room temperature, SiC exhibits pronounced processes of diffusion and interaction of radiation-generated point defects. Here, we use the recently developed pulsed ion beam method to measure effective defect diffusion lengths in 3C-SiC bombarded in the temperature range of 25–200 °C with 500 keV Ar ions. Results reveal a diffusion length of ~10 nm, which exhibits a weak temperature dependence, changing from 9 to 13 nm with increasing temperature. Lastly, these results have important implications for understanding and predicting radiation damage in SiC and for the development of radiation-resistant materials via interface-mediated defect reactions.

Effective defect diffusion lengths in Ar-ion bombarded 3C-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.

Above room temperature, SiC exhibits pronounced processes of diffusion and interaction of radiation-generated point defects. Here, we use the recently developed pulsed ion beam method to measure effective defect diffusion lengths in 3C-SiC bombarded in the temperature range of 25–200 °C with 500 keV Ar ions. Results reveal a diffusion length of ~10 nm, which exhibits a weak temperature dependence, changing from 9 to 13 nm with increasing temperature. Lastly, these results have important implications for understanding and predicting radiation damage in SiC and for the development of radiation-resistant materials via interface-mediated defect reactions.

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Goldstein, Bernard; Dresner, Joseph; Szostak, Daniel J.

1983-07-12

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon which has a significantly small minority carrier diffusion length using the constant-magnitude surface-photovoltage (SPV) method. An unmodulated illumination provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV. A vibrating Kelvin method-type probe electrode couples the SPV to a measurement system. The operating optical wavelength of an adjustable monochromator to compensate for the wavelength dependent sensitivity of a photodetector is selected to measure the illumination intensity (photon flux) on the silicon. Measurements of the relative photon flux for a plurality of wavelengths are plotted against the reciprocal of the optical absorption coefficient of the material. A linear plot of the data points is extrapolated to zero intensity. The negative intercept value on the reciprocal optical coefficient axis of the extrapolated linear plot is the diffusion length of the minority carriers.

Length of intact plasma membrane determines the diffusion properties of cellular water.

PubMed

Eida, Sato; Van Cauteren, Marc; Hotokezaka, Yuka; Katayama, Ikuo; Sasaki, Miho; Obara, Makoto; Okuaki, Tomoyuki; Sumi, Misa; Nakamura, Takashi

2016-01-11

Molecular diffusion in a boundary-free medium depends only on the molecular size, the temperature, and medium viscosity. However, the critical determinant of the molecular diffusion property in inhomogeneous biological tissues has not been identified. Here, using an in vitro system and a high-resolution MR imaging technique, we show that the length of the intact plasma membrane is a major determinant of water diffusion in a controlled cellular environment and that the cell perimeter length (CPL) is sufficient to estimate the apparent diffusion coefficient (ADC) of water in any cellular environment in our experimental system (ADC = -0.21 × CPL + 1.10). We used this finding to further explain the different diffusion kinetics of cells that are dying via apoptotic or non-apoptotic cell death pathways exhibiting characteristic changes in size, nuclear and cytoplasmic architectures, and membrane integrity. These results suggest that the ADC value can be used as a potential biomarker for cell death.

Length of intact plasma membrane determines the diffusion properties of cellular water

PubMed Central

Eida, Sato; Van Cauteren, Marc; Hotokezaka, Yuka; Katayama, Ikuo; Sasaki, Miho; Obara, Makoto; Okuaki, Tomoyuki; Sumi, Misa; Nakamura, Takashi

2016-01-01

Molecular diffusion in a boundary-free medium depends only on the molecular size, the temperature, and medium viscosity. However, the critical determinant of the molecular diffusion property in inhomogeneous biological tissues has not been identified. Here, using an in vitro system and a high-resolution MR imaging technique, we show that the length of the intact plasma membrane is a major determinant of water diffusion in a controlled cellular environment and that the cell perimeter length (CPL) is sufficient to estimate the apparent diffusion coefficient (ADC) of water in any cellular environment in our experimental system (ADC = −0.21 × CPL + 1.10). We used this finding to further explain the different diffusion kinetics of cells that are dying via apoptotic or non-apoptotic cell death pathways exhibiting characteristic changes in size, nuclear and cytoplasmic architectures, and membrane integrity. These results suggest that the ADC value can be used as a potential biomarker for cell death. PMID:26750342

Leapfrog Diffusion Mechanism for One-Dimensional Chains on Missing-Row Reconstructed Surfaces

NASA Astrophysics Data System (ADS)

Montalenti, F.; Ferrando, R.

1999-02-01

We analyze the in-channel diffusion of dimers and longer n-adatom chains on Au and Pt (110) \\(1×2\\) surfaces by molecular dynamics simulations. From our calculations it arises that, on the missing-row reconstructed surface, a novel diffusion process, called leapfrog, dominates over concerted jumps, thus becoming the most frequent diffusion mechanism.

Effect of short wavelength illumination on the characteristic bulk diffusion length in ribbon silicon solar cells

NASA Technical Reports Server (NTRS)

Ho, C. T.; Mathias, J. D.

1981-01-01

The influence of short wavelength light on the characteristic bulk minority carrier diffusion length of the ribbon silicon photovoltaic cell has been investigated. We have measured the intensity and wavelength dependence of the diffusion length in an EFG ribbon cell, and compared it with a standard Czochralski grown silicon cell. While the various short wavelength illuminations have shown no influence on the diffusion length in the CZ cell, the diffusion lengths in the ribbon cell exhibit a strong dependence on the volume generation rate as well as on the wavelength of the superimposed lights. We have concluded that the trap-filling phenomenon at various depths in the bulk neutral region of the cell is consistent with the experimental observation.

Giant magnetic anisotropy of rare-earth adatoms and dimers adsorbed by graphene oxide.

PubMed

Zhang, Kai-Cheng; Li, Yong-Feng; Liu, Yong; Zhu, Yan; Shi, Li-Bin

2017-05-24

Nowadays, transition-metal adatoms and dimers with giant magnetic anisotropy have attracted much attention due to their potential applications in data storage, spintronics and quantum computations. Using density-functional calculations, we investigated the magnetic anisotropy of the rare-earth adatoms and dimers adsorbed by graphene oxide. Our calculations reveal that the adatoms of Tm, Er and Sm possess giant magnetic anisotropy, typically larger than 40 meV. When the dimers of (Tm,Er,Sm)-Ir are adsorbed onto graphene oxide, the magnetic anisotropy even exceeds 200 meV. The magnetic anisotropy can be tuned by the external electric field as well as the environment.

Determination of axial and lateral exciton diffusion length in GaN by electron energy dependent cathodoluminescence

NASA Astrophysics Data System (ADS)

Hocker, Matthias; Maier, Pascal; Jerg, Lisa; Tischer, Ingo; Neusser, Gregor; Kranz, Christine; Pristovsek, Markus; Humphreys, Colin J.; Leute, Robert A. R.; Heinz, Dominik; Rettig, Oliver; Scholz, Ferdinand; Thonke, Klaus

2016-08-01

We demonstrate the application of low-temperature cathodoluminescence (CL) with high lateral, depth, and spectral resolution to determine both the lateral (i.e., perpendicular to the incident primary electron beam) and axial (i.e., parallel to the electron beam) diffusion length of excitons in semiconductor materials. The lateral diffusion length in GaN is investigated by the decrease of the GaN-related luminescence signal when approaching an interface to Ga(In)N based quantum well stripes. The axial diffusion length in GaN is evaluated from a comparison of the results of depth-resolved CL spectroscopy (DRCLS) measurements with predictions from Monte Carlo simulations on the size and shape of the excitation volume. The lateral diffusion length was found to be (95 ± 40) nm for nominally undoped GaN, and the axial exciton diffusion length was determined to be (150 ± 25) nm. The application of the DRCLS method is also presented on a semipolar (11 2 ¯ 2 ) sample, resulting in a value of (70 ± 10) nm in p-type GaN.

Well-Ordered In Adatoms at the In 2 O 3 ( 111 ) Surface Created by Fe Deposition

DOE PAGES

Wagner, Margareta; Lackner, Peter; Seiler, Steffen; ...

2016-11-11

Metal deposition on oxide surfaces usually results in adatoms, clusters, or islands of the deposited material, where defects in the surface often act as nucleation centers. An alternate configuration is reported. Afterwards the vapor deposition of Fe on the In 2O 3(111) surface at room temperature, ordered adatoms are observed with scanning tunneling microscopy (STM). These are identical to the In adatoms that form when the sample is reduced by heating in ultrahigh vacuum. Our density functional theory (DFT) calculations confirm that Fe interchanges with In in the topmost layer, pushing the excess In atoms to the surface where theymore » arrange as a well-ordered adatom array.« less

Metal Adatoms and Clusters on Ultrathin Zirconia Films

PubMed Central

2016-01-01

Nucleation and growth of transition metals on zirconia has been studied by scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Since STM requires electrical conductivity, ultrathin ZrO2 films grown by oxidation of Pt3Zr(0001) and Pd3Zr(0001) were used as model systems. DFT studies were performed for single metal adatoms on supported ZrO2 films as well as the (1̅11) surface of monoclinic ZrO2. STM shows decreasing cluster size, indicative of increasing metal–oxide interaction, in the sequence Ag < Pd ≈ Au < Ni ≈ Fe. Ag and Pd nucleate mostly at steps and domain boundaries of ZrO2/Pt3Zr(0001) and form three-dimensional clusters. Deposition of low coverages of Ni and Fe at room temperature leads to a high density of few-atom clusters on the oxide terraces. Weak bonding of Ag to the oxide is demonstrated by removing Ag clusters with the STM tip. DFT calculations for single adatoms show that the metal–oxide interaction strength increases in the sequence Ag < Au < Pd < Ni on monoclinic ZrO2, and Ag ≈ Au < Pd < Ni on the supported ultrathin ZrO2 film. With the exception of Au, metal nucleation and growth on ultrathin zirconia films follow the usual rules: More reactive (more electropositive) metals result in a higher cluster density and wet the surface more strongly than more noble metals. These bind mainly to the oxygen anions of the oxide. Au is an exception because it can bind strongly to the Zr cations. Au diffusion may be impeded by changing its charge state between −1 and +1. We discuss differences between the supported ultrathin zirconia films and the surfaces of bulk ZrO2, such as the possibility of charge transfer to the substrate of the films. Due to their large in-plane lattice constant and the variety of adsorption sites, ZrO2{111} surfaces are more reactive than many other oxygen-terminated oxide surfaces. PMID:27213024

Clustering on Magnesium Surfaces - Formation and Diffusion Energies.

PubMed

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and [Formula: see text]. In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a [Formula: see text], clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface [Formula: see text] is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich-Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.

Role of solvent in metal-on-metal surface diffusion: A case for rational solvent selection for materials synthesis

NASA Astrophysics Data System (ADS)

Imandi, Venkataramana; Jagannath, Mantha Sai Pavan; Chatterjee, Abhijit

2018-09-01

The effect of solvent on diffusion at metal surfaces is poorly understood despite its importance to morphological evolution during materials processing, corrosion and catalysis. In this article, we probe the metal-solvent interfacial structure, effective nature of interactions and dynamics when a solvent is in contact with a metal using a novel accelerated molecular dynamics simulation technique called temperature programmed molecular dynamics (TPMD). TPMD simulations reveal that surface diffusion of metal-on-metal can be made to vary over orders-of-magnitude by tuning the metal-solvent interaction. Ultimately, the solvent can have an indirect effect on diffusion. As the solvent tugs at the metal surface the separation between the adsorbed metal atom (adatom) and the surface layer can be modulated via metal-solvent interactions. The resulting adatom-surface separation can cause stronger/weaker binding of the adatom to the metal surface, which in turn results in the observed slower/enhanced diffusion in the presence of solvent. We believe this effect is ubiquitous in pure metal and metal alloys and in principle one could rationally select solvent to control the material structural evolution. Implications on materials synthesis are discussed in the context of formation of nanoporous materials.

Thirty years since diffuse sound reflection by maximum length

NASA Astrophysics Data System (ADS)

Cox, Trevor J.; D'Antonio, Peter

2005-09-01

This year celebrates the 30th anniversary of Schroeder's seminal paper on sound scattering from maximum length sequences. This paper, along with Schroeder's subsequent publication on quadratic residue diffusers, broke new ground, because they contained simple recipes for designing diffusers with known acoustic performance. So, what has happened in the intervening years? As with most areas of engineering, the room acoustic diffuser has been greatly influenced by the rise of digital computing technologies. Numerical methods have become much more powerful, and this has enabled predictions of surface scattering to greater accuracy and for larger scale surfaces than previously possible. Architecture has also gone through a revolution where the forms of buildings have become more extreme and sculptural. Acoustic diffuser designs have had to keep pace with this to produce shapes and forms that are desirable to architects. To achieve this, design methodologies have moved away from Schroeder's simple equations to brute force optimization algorithms. This paper will look back at the past development of the modern diffuser, explaining how the principles of diffuser design have been devised and revised over the decades. The paper will also look at the present state-of-the art, and dreams for the future.

Estimating the spin diffusion length and the spin Hall angle from spin pumping induced inverse spin Hall voltages

NASA Astrophysics Data System (ADS)

Roy, Kuntal

2017-11-01

There exists considerable confusion in estimating the spin diffusion length of materials with high spin-orbit coupling from spin pumping experiments. For designing functional devices, it is important to determine the spin diffusion length with sufficient accuracy from experimental results. An inaccurate estimation of spin diffusion length also affects the estimation of other parameters (e.g., spin mixing conductance, spin Hall angle) concomitantly. The spin diffusion length for platinum (Pt) has been reported in the literature in a wide range of 0.5-14 nm, and in particular it is a constant value independent of Pt's thickness. Here, the key reasonings behind such a wide range of reported values of spin diffusion length have been identified comprehensively. In particular, it is shown here that a thickness-dependent conductivity and spin diffusion length is necessary to simultaneously match the experimental results of effective spin mixing conductance and inverse spin Hall voltage due to spin pumping. Such a thickness-dependent spin diffusion length is tantamount to the Elliott-Yafet spin relaxation mechanism, which bodes well for transitional metals. This conclusion is not altered even when there is significant interfacial spin memory loss. Furthermore, the variations in the estimated parameters are also studied, which is important for technological applications.

Changes in diffusion path length with old age in diffuse optical tomography

NASA Astrophysics Data System (ADS)

Bonnéry, Clément; Leclerc, Paul-Olivier; Desjardins, Michèle; Hoge, Rick; Bherer, Louis; Pouliot, Philippe; Lesage, Frédéric

2012-05-01

Diffuse, optical near infrared imaging is increasingly being used in various neurocognitive contexts where changes in optical signals are interpreted through activation maps. Statistical population comparison of different age or clinical groups rely on the relative homogeneous distribution of measurements across subjects in order to infer changes in brain function. In the context of an increasing use of diffuse optical imaging with older adult populations, changes in tissue properties and anatomy with age adds additional confounds. Few studies investigated these changes with age. Duncan et al. measured the so-called diffusion path length factor (DPF) in a large population but did not explore beyond the age of 51 after which physiological and anatomical changes are expected to occur [Pediatr. Res. 39(5), 889-894 (1996)]. With increasing interest in studying the geriatric population with optical imaging, we studied changes in tissue properties in young and old subjects using both magnetic resonance imaging (MRI)-guided Monte-Carlo simulations and time-domain diffuse optical imaging. Our results, measured in the frontal cortex, show changes in DPF that are smaller than previously measured by Duncan et al. in a younger population. The origin of these changes are studied using simulations and experimental measures.

Single Silver Adatoms on Nanostructured Manganese Oxide Surfaces: Boosting Oxygen Activation for Benzene Abatement.

PubMed

Chen, Yaxin; Huang, Zhiwei; Zhou, Meijuan; Ma, Zhen; Chen, Jianmin; Tang, Xingfu

2017-02-21

The involvement of a great amount of active oxygen species is a crucial requirement for catalytic oxidation of benzene, because complete mineralization of one benzene molecule needs 15 oxygen atoms. Here, we disperse single silver adatoms on nanostructured hollandite manganese oxide (HMO) surfaces by using a thermal diffusion method. The single-atom silver catalyst (Ag 1 /HMO) shows high catalytic activity in benzene oxidation, and 100% conversion is achieved at 220 °C at a high space velocity of 23 000 h -1 . The Mars-van Krevelen mechanism is valid in our case as the reaction orders for both benzene and O 2 approach one, according to reaction kinetics data. Data from H 2 temperature-programmed reduction and O core-level X-ray photoelectron spectra (XPS) reveal that Ag 1 /HMO possesses a great amount of active surface lattice oxygen available for benzene oxidation. Valence-band XPS and density functional theoretical calculations demonstrate that the single Ag adatoms have the upshifted 4d orbitals, thus facilitating the activation of gaseous oxygen. Therefore, the excellent activation abilities of Ag 1 /HMO toward both surface lattice oxygen and gaseous oxygen account for its high catalytic activity in benzene oxidation. This work may assist with the rational design of efficient metal-oxide catalysts for the abatement of volatile organic compounds such as benzene.

Simulation study of temperature-dependent diffusion behaviors of Ag/Ag(001) at low substrate temperature

NASA Astrophysics Data System (ADS)

Cai, Danyun; Mo, Yunjie; Feng, Xiaofang; He, Yingyou; Jiang, Shaoji

2017-06-01

In this study, a model based on the First Principles calculations and Kinetic Monte Carlo simulation were established to study the growth characteristic of Ag thin film at low substrate temperature. On the basis of the interaction between the adatom and nearest-neighbor atoms, some simplifications and assumptions were made to categorize the diffusion behaviors of Ag adatoms on Ag(001). Then the barriers of all possible diffusion behaviors were calculated using the Climbing Image Nudged Elastic Band method (CI-NEB). Based on the Arrhenius formula, the morphology variation, which is attributed to the surface diffusion behaviors during the growth, was simulated with a temperature-dependent KMC model. With this model, a non-monotonic relation between the surface roughness and the substrate temperature (decreasing from 300 K to 100 K) were discovered. The analysis of the temperature dependence on diffusion behaviors presents a theoretical explanation of diffusion mechanism for the non-monotonic variation of roughness at low substrate temperature.

Clustering on Magnesium Surfaces – Formation and Diffusion Energies

DOE PAGES

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and {more » $$\\bar{1}$$011} . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a {$$\\bar{1}$$011} , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface {$$\\bar{1}$$011} is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. FInally, adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.« less

Clustering on Magnesium Surfaces – Formation and Diffusion Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chu, Haijian; Huang, Hanchen; Wang, Jian

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and {more » $$\\bar{1}$$011} . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a {$$\\bar{1}$$011} , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface {$$\\bar{1}$$011} is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. FInally, adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.« less

Determination of carrier diffusion length in p- and n-type GaN

NASA Astrophysics Data System (ADS)

Hafiz, Shopan; Metzner, Sebastian; Zhang, Fan; Monavarian, Morteza; Avrutin, Vitaliy; Morkoç, Hadis; Karbaum, Christopher; Bertram, Frank; Christen, Jürgen; Gil, Bernard; Özgür, Ümit

2014-03-01

Diffusion lengths of photo-excited carriers along the c-direction were determined from photoluminescence (PL) measurements in p- and n-type GaN epitaxial layers grown on c-plane sapphire by metal-organic chemical vapor deposition. The investigated samples incorporate a 6 nm thick In0.15Ga0.85N active layer capped with either 500 nm p- GaN or 1300 nm n-GaN. The top GaN layers were etched in steps and PL from the InGaN active region and the underlying layers was monitored as a function of the top GaN thickness upon photogeneration near the surface region by above bandgap excitation. Taking into consideration the absorption in the active and underlying layers, the diffusion lengths at 295 K and at 15 K were measured to be about 92 ± 7 nm and 68 ± 7 nm for Mg-doped p-type GaN and 432 ± 30 nm and 316 ± 30 nm for unintentionally doped n-type GaN, respectively. Cross-sectional cathodoluminescence line-scan measurement was performed on a separate sample and the diffusion length in n-type GaN was measured to be 280 nm.

Stabilizing Single Ni Adatoms on a Two-Dimensional Porous Titania Overlayer at the SrTiO3(110) Surface

PubMed Central

2014-01-01

Nickel vapor-deposited on the SrTiO3(110) surface was studied using scanning tunneling microscopy, photoemission spectroscopy (PES), and density functional theory calculations. This surface forms a (4 × 1) reconstruction, composed of a 2-D titania structure with periodic six- and ten-membered nanopores. Anchored at these nanopores, Ni single adatoms are stabilized at room temperature. PES measurements show that the Ni adatoms create an in-gap state located at 1.9 eV below the conduction band minimum and induce an upward band bending. Both experimental and theoretical results suggest that Ni adatoms are positively charged. Our study produces well-dispersed single-adatom arrays on a well-characterized oxide support, providing a model system to investigate single-adatom catalytic and magnetic properties. PMID:25177410

Submonolayer Ag films on Fe(100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics

DOE PAGES

Li, Wei; Huang, Li; Evans, James W.; ...

2016-04-11

Epitaxial growth of Ag on Fe(100) and postdeposition relaxation have been studied in several experiments. We provide a first-principles density functional theory analysis of key adatom interaction energies and diffusion barriers controlling growth and relaxation kinetics for the submonolayer regime, as these have not been assessed previously. A cluster expansion approach is used to obtain an extensive set of conventional lateral interactions between adatoms on fourfold hollow adsorption sites. We find robust oscillatory decay of pair interactions with increasing separation, and of trio interactions with increasing perimeter length. First- and second-nearest-neighbor pair interactions, as well as compact linear and bentmore » trio interactions, dominate. The adatom terrace diffusion barrier is estimated to be E d ≈ 0.39 eV. We also provide a limited analysis of unconventional interactions for which one adatom is at the bridge-site transition state for hopping and one or more others are at fourfold hollow sites. Furthermore, energy barriers for diffusion along island edges can be determined with the aid of both conventional and unconventional interactions.« less

Effects of adatom and gas molecule adsorption on the physical properties of tellurene: a first principles investigation.

PubMed

Wang, Xiao Hua; Wang, Da Wei; Yang, Ai Jun; Koratkar, Nikhil; Chu, Ji Feng; Lv, Pin Lei; Rong, Ming Zhe

2018-02-07

Tellurene is a new member of the two-dimensional (2D) materials' family, whose existence has been recently confirmed by first principles calculation and experimental work. Tellurene is also the first 2D mono-elemental material of group-VI predicted by scientists, and investigations of its basic properties are still in their infancy. In this study, we use first principles calculation based on density functional theory to investigate the adsorption of nineteen typical adatoms (Li, Na, K, Ca, Fe, Co, Ni, Cu, Zn, Ag, Au, Pd, Pt, B, N, O, Si, Cl, and Al), and five typical gas molecules (H 2 , O 2 , H 2 O, NO 2 , and NH 3 ) on α-phase as well as β-phase tellurene sheets. Our calculations shows that most adatoms are chemisorbed on tellurene sheets with large adsorption energies. Moreover, some of the adatoms are observed to give rise to distinct structural deformations and even local reconstructions. We report that a variety of electronic states are induced by the adatoms, which implies that different electronic structures can be engineered by the adsorption of adatoms. In fact, n-type doping, p-type doping, half-metal, and spin-gapless semiconductor features can be acquired by doping adatoms on tellurene sheets. Our calculations also show that the five gas molecules are all physisorbed on tellurene sheets, and no splitting behaviors are observed. Therefore, the adsorption of the five gas molecules has a weak effect on the electronic properties of tellurene. To conclude, our results indicate that adatom engineering may be used to greatly expand the potential applications of 2D tellurene.

Oxidation-induced spin reorientation in Co adatoms and CoPd dimers on Ni/Cu(100)

NASA Astrophysics Data System (ADS)

Chen, K.; Beeck, T.; Fiedler, S.; Baev, I.; Wurth, W.; Martins, M.

2016-04-01

Ultrasmall magnetic clusters and adatoms are of strong current interest because of their possible use in future technological applications. Here, we demonstrate that the magnetic coupling between the adsorbates and the substrate can be significantly changed through oxidation. The magnetic properties of Co adatoms and CoPd dimers deposited on a remanently magnetized Ni/Cu(100) substrate have been investigated by x-ray absorption and x-ray magnetic circular dichroism spectroscopy at the Co L2 ,3 edges. Using spectral differences, pure and oxidized components are distinguished, and their respective magnetic moments are determined. The Co adatoms and the CoPd dimers are coupled ferromagnetically to the substrate, while their oxides, Co-O and CoPd-O, are coupled antiferromagnetically to the substrate. Along with the spin reorientation from the pure to the oxidized state, the magnetic moment of the adatom is highly reduced from Co to Co-O. In contrast, the magnetic moment of the dimer is of similar order for CoPd and CoPd-O.

Diffusion length variation in 0.5- and 3-MeV-proton-irradiated, heteroepitaxial indium phosphide solar cells

NASA Technical Reports Server (NTRS)

Jain, Raj K.; Weinberg, Irving; Flood, Dennis J.

1993-01-01

Indium phosphide (InP) solar cells are more radiation resistant than gallium arsenide (GaAs) and silicon (Si) solar cells, and their growth by heteroepitaxy offers additional advantages leading to the development of light weight, mechanically strong, and cost-effective cells. Changes in heteroepitaxial InP cell efficiency under 0.5- and 3-MeV proton irradiations have been explained by the variation in the minority-carrier diffusion length. The base diffusion length versus proton fluence was calculated by simulating the cell performance. The diffusion length damage coefficient, K(sub L), was also plotted as a function of proton fluence.

Metal adatoms generated by the co-play of melamine assembly and subsequent CO adsorption.

PubMed

Wang, Li; Chen, Qiwei; Shi, Hong; Liu, Huihui; Ren, Xinguo; Wang, Bing; Wu, Kai; Shao, Xiang

2016-01-28

Molecular self-assembly films are expected to tailor the surface process by the periodic nanostructures and add-on functional groups. In this work, a molecular network of melamine with featured pores of subnanometer size is prepared on the Au(111) surface, and is found to be able to trap the gold adatoms and concomitant single vacancies generated under the impingement of CO molecules at room temperature. DFT calculations suggest that the strong CO-Au adatom interaction as well as the high adhesion of the Au adatom inside the melamine pore could well be the driving force behind such process. This study not only sheds light onto the interactions between gasses and the metal surface that is covered by molecular self-assembly films, but also provides a novel route to manipulate the monoatomic surface species which is of catalytic interest.

Cooper pair induced frustration and nematicity of two-dimensional magnetic adatom lattices

NASA Astrophysics Data System (ADS)

Schecter, Michael; Syljuâsen, Olav F.; Paaske, Jens

2018-05-01

We propose utilizing the Cooper pair to induce magnetic frustration in systems of two-dimensional (2D) magnetic adatom lattices on s -wave superconducting surfaces. The competition between singlet electron correlations and the RKKY coupling is shown to lead to a variety of hidden-order states that break the point-group symmetry of the 2D adatom lattice at finite temperature. The phase diagram is constructed using a newly developed effective bond theory [M. Schecter et al., Phys. Rev. Lett. 119, 157202 (2017), 10.1103/PhysRevLett.119.157202], and exhibits broad regions of long-range vestigial nematic order.

Measurement of N-Type 6H SiC Minority-Carrier Diffusion Lengths by Electron Bombardment of Schottky Barriers

NASA Technical Reports Server (NTRS)

Hubbard, S. M.; Tabib-Azar, M.; Balley, S.; Rybickid, G.; Neudeck, P.; Raffaelle, R.

2004-01-01

Minority-Carrier diffusion lengths of n-type 6H-SiC were measured using the electron-beam induced current (EBIC) technique. Experimental values of primary beam current, EBIC, and beam voltage were obtained for a variety of SIC samples. This data was used to calculate experimental diode efficiency vs. beam voltage curves. These curves were fit to theoretically calculated efficiency curves, and the diffusion length and metal layer thickness were extracted. The hole diffusion length in n-6H SiC ranged from 0.93 +/- 0.15 microns.

Diffusion lengths in irradiated N/P InP-on-Si solar cells

NASA Technical Reports Server (NTRS)

Wojtczuk, Steven; Colerico, Claudia; Summers, Geoffrey P.; Walters, Robert J.; Burke, Edward A.

1996-01-01

Indium phosphide (InP) solar cells were made on silicon (Si) wafers (InP/Si) by to take advantage of both the radiation-hardness properties of the InP solar cell and the light weight and low cost of Si wafers. The InP/Si cell application is for long duration and/or high radiation orbit space missions. Spire has made N/P InP/Si cells of sizes up to 2 cm by 4 cm with beginning-of-life (BOL) AM0 efficiencies over 13% (one-sun, 28C). These InP/Si cells have higher absolute efficiency and power density after a high radiation dose than gallium arsenide (GaAs) or silicon (Si) solar cells after a fluence of about 2e15 1 MeV electrons/sq. cm. In this work, we investigate the minority carrier (electron) base diffusion lengths in the N/P InP/Si cells. A quantum efficiency model was constructed for a 12% BOL AM0 N/P InP/Si cell which agreed well with the absolutely measured quantum efficiency and the sun-simulator measured AM0 photocurrent (30.1 mA/sq. cm). This model was then used to generate a table of AM0 photocurrents for a range of base diffusion lengths. AM0 photocurrents were then measured for irradiations up to 7.7e16 1 MeV electrons/sq. cm (the 12% BOL cell was 8% after the final irradiation). By comparing the measured photocurrents with the predicted photocurrents, base diffusion lengths were assigned at each fluence level. A damage coefficient K of 4e-8 and a starting (unirradiated) base electron diffusion length of 0.8 microns fits the data well. The quantum efficiency was measured again at the end of the experiment to verify that the photocurrent predicted by the model (25.5 mA/sq. cm) agreed with the simulator-measured photocurrent after irradiation (25.7 mA/sq. cm).

Effect of Crystal Defects on Minority Carrier Diffusion Length in 6H SiC Measured Using the Electron Beam Induced Current Method

NASA Technical Reports Server (NTRS)

Tabib-Azar, Massood

1997-01-01

We report values of minority carrier diffusion length in n-type 6H SiC measured using a planar Electron Beam Induced Current (EBIC) method. Values of hole diffusion length in defect free regions of n-type 6H SiC, with a doping concentration of 1.7El7 1/cu cm, ranged from 1.46 microns to 0.68 microns. We next introduce a novel variation of the planar method used above. This 'planar mapping' technique measured diffusion length along a linescan creating a map of diffusion length versus position. This map is then overlaid onto the EBIC image of the corresponding linescan, allowing direct visualization of the effect of defects on minority carrier diffusion length. Measurements of the above n-type 6H SiC resulted in values of hole diffusion length ranging from 1.2 micron in defect free regions to below 0.1 gm at the center of large defects. In addition, measurements on p-type 6H SiC resulted in electron diffusion lengths ranging from 1.42 micron to 0.8 micron.

Interpretation of scanning electron microscope measurements of minority carrier diffusion lengths in semiconductors

NASA Technical Reports Server (NTRS)

Flat, A.; Milnes, A. G.

1978-01-01

In scanning electron microscope (SEM) injection measurements of minority carrier diffusion lengths some uncertainties of interpretation exist when the response current is nonlinear with distance. This is significant in epitaxial layers where the layer thickness is not large in relation to the diffusion length, and where there are large surface recombination velocities on the incident and contact surfaces. An image method of analysis is presented for such specimens. A method of using the results to correct the observed response in a simple convenient way is presented. The technique is illustrated with reference to measurements in epitaxial layers of GaAs. Average beam penetration depth may also be estimated from the curve shape.

Diffusion of isolated DNA molecules: dependence on length and topology.

PubMed

Robertson, Rae M; Laib, Stephan; Smith, Douglas E

2006-05-09

The conformation and dynamics of circular polymers is a subject of considerable theoretical and experimental interest. DNA is an important example because it occurs naturally in different topological states, including linear, relaxed circular, and supercoiled circular forms. A fundamental question is how the diffusion coefficients of isolated polymers scale with molecular length and how they vary for different topologies. Here, diffusion coefficients D for relaxed circular, supercoiled, and linear DNA molecules of length L ranging from approximately 6 to 290 kbp were measured by tracking the Brownian motion of single molecules. A topology-independent scaling law D approximately L(-nu) was observed with nu(L) = 0.571 +/- 0.014, nu(C) = 0.589 +/- 0.018, and nu(S) = 0.571 +/- 0.057 for linear, relaxed circular, and supercoiled DNA, respectively, in good agreement with the scaling exponent of nu congruent with 0.588 predicted by renormalization group theory for polymers with significant excluded volume interactions. Our findings thus provide evidence in support of several theories that predict an effective diameter of DNA much greater than the Debye screening length. In addition, the measured ratio D(Circular)/D(Linear) = 1.32 +/- 0.014 was closer to the value of 1.45 predicted by using renormalization group theory than the value of 1.18 predicted by classical Kirkwood hydrodynamic theory and agreed well with a value of 1.31 predicted when incorporating a recently proposed expression for the radius of gyration of circular polymers into the Zimm model.

Path-length-resolved dynamic light scattering in highly scattering random media: The transition to diffusing wave spectroscopy

NASA Astrophysics Data System (ADS)

Bizheva, Kostadinka K.; Siegel, Andy M.; Boas, David A.

1998-12-01

We used low coherence interferometry to measure Brownian motion within highly scattering random media. A coherence gate was applied to resolve the optical path-length distribution and to separate ballistic from diffusive light. Our experimental analysis provides details on the transition from single scattering to light diffusion and its dependence on the system parameters. We found that the transition to the light diffusion regime occurs at shorter path lengths for media with higher scattering anisotropy or for larger numerical aperture of the focusing optics.

On the diffusion and self-trapping of surface dimers

NASA Astrophysics Data System (ADS)

Kappus, W.

The theory of elastic interactions between surface atoms which are caused by substrate strains is applied to the interaction of dimers on the (211) surface of tungsten. From the comparison of theoretical and experimental interactions which were derived from the diffusion behaviour of dimers, conclusions are drawn on the nature of the adatom-substrate bond.

On the diffusion and self-trapping of surface dimers

NASA Astrophysics Data System (ADS)

Kappus, W.

1982-03-01

The theory of elastic interactions between surface atoms which are caused by substrate strains is applied to the interaction of dimers on the (211) surface of tungsten. From the comparison of theoretical and experimental interactions which were derived from the diffusion behaviour of dimers, conclusions are drawn on the nature of the adatom-substrate bond.

Prediction of an Apparent Flame Length in a Co-Axial Jet Diffusion Flame Combustor.

DTIC Science & Technology

1983-04-01

This report is comprised of two parts. In Part I a predictive model for an apparent flame length in a co-axial jet diffusion flame combustor is...Overall mass transfer coefficient, evaluated from an empirically developed correlation, is employed to predict total flame length . Comparison of the...experimental and predicted data on total flame length shows a reasonable agreement within sixteen percent over the investigated air and fuel flow rate

Measurement of Minority Charge Carrier Diffusion Length in Gallium Nitride Nanowires Using Electron Beam Induced Current (EBIC)

DTIC Science & Technology

2009-12-01

MINORITY CHARGE CARRIER DIFFUSION LENGTH IN GALLIUM NITRIDE NANOWIRES USING ELECTRON BEAM INDUCED CURRENT (EBIC) by Chiou Perng Ong December... Gallium Nitride Nanowires Using Electron Beam Induced Current (EBIC) 6. AUTHOR(S) Ong, Chiou Perng 5. FUNDING NUMBERS DMR 0804527 7. PERFORMING...CARRIER DIFFUSION LENGTH IN GALLIUM NITRIDE NANOWIRES USING ELECTRON BEAM INDUCED CURRENT (EBIC) Chiou Perng Ong Major, Singapore Armed Forces B

Length distributions of nanowires: Effects of surface diffusion versus nucleation delay

NASA Astrophysics Data System (ADS)

Dubrovskii, Vladimir G.

2017-04-01

It is often thought that the ensembles of semiconductor nanowires are uniform in length due to the initial organization of the growth seeds such as lithographically defined droplets or holes in the substrate. However, several recent works have already demonstrated that most nanowire length distributions are broader than Poissonian. Herein, we consider theoretically the length distributions of non-interacting nanowires that grow by the material collection from the entire length of their sidewalls and with a delay of nucleation of the very first nanowire monolayer. The obtained analytic length distribution is controlled by two parameters that describe the strength of surface diffusion and the nanowire nucleation rate. We show how the distribution changes from the symmetrical Polya shape without the nucleation delay to a much broader and asymmetrical one for longer delays. In the continuum limit (for tall enough nanowires), the length distribution is given by a power law times an incomplete gamma-function. We discuss interesting scaling properties of this solution and give a recipe for analyzing and tailoring the experimental length histograms of nanowires which should work for a wide range of material systems and growth conditions.

A Theoretical Study of Bulk and Surface Diffusion Processes for Semiconductor Materials Using First Principles Calculations

NASA Astrophysics Data System (ADS)

Roehl, Jason L.

Diffusion of point defects on crystalline surfaces and in their bulk is an important and ubiquitous phenomenon affecting film quality, electronic properties and device functionality. A complete understanding of these diffusion processes enables one to predict and then control those processes. Such understanding includes knowledge of the structural, energetic and electronic properties of these native and non-native point defect diffusion processes. Direct experimental observation of the phenomenon is difficult and microscopic theories of diffusion mechanisms and pathways abound. Thus, knowing the nature of diffusion processes, of specific point defects in given materials, has been a challenging task for analytical theory as well as experiment. The recent advances in computing technology have been a catalyst for the rise of a third mode of investigation. The advent of tremendous computing power, breakthroughs in algorithmic development in computational applications of electronic density functional theory now enables direct computation of the diffusion process. This thesis demonstrates such a method applied to several different examples of point defect diffusion on the (001) surface of gallium arsenide (GaAs) and the bulk of cadmium telluride (CdTe) and cadmium sulfide (CdS). All results presented in this work are ab initio, total-energy pseudopotential calculations within the local density approximation to density-functional theory. Single particle wavefunctions were expanded in a plane-wave basis and reciprocal space k-point sampling was achieved by Monkhorst-Pack generated k-point grids. Both surface and bulk computations employed a supercell approach using periodic boundary conditions. Ga adatom adsorption and diffusion processes were studied on two reconstructions of the GaAs(001) surface including the c(4x4) and c(4x4)-heterodimer surface reconstructions. On the GaAs(001)- c(4x4) surface reconstruction, two distinct sets of minima and transition sites were

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Moore, Arnold R.

1984-01-01

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon which has a significantly small minority carrier diffusion length using the constant magnitude surface-photovoltage (SPV) method. Steady or modulated illumination at several wavelengths provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV for each wavelength. A drop of a transparent electrolyte solution containing redox couples (preferably quinhydrone) having an oxidation-reduction potential (E) in the order of +0.6 to -1.65 volts couples the SPV to a measurement system. The drop of redox couple solution functions to create a liquid Schottky barrier at the surface of the material. Illumination light is passed through a transparent rod supported over the surface and through the drop of transparent electrolyte. The drop is held in the gap between the rod and the surface. Steady red light is also used as an optical bias to reduce deleterious space-charge effects that occur in amorphous silicon.

Direct determination of minority carrier diffusion lengths at axial GaAs nanowire p-n junctions.

PubMed

Gutsche, Christoph; Niepelt, Raphael; Gnauck, Martin; Lysov, Andrey; Prost, Werner; Ronning, Carsten; Tegude, Franz-Josef

2012-03-14

Axial GaAs nanowire p-n diodes, possibly one of the core elements of future nanowire solar cells and light emitters, were grown via the Au-assisted vapor-liquid-solid mode, contacted by electron beam lithography, and investigated using electron beam induced current measurements. The minority carrier diffusion lengths and dynamics of both, electrons and holes, were determined directly at the vicinity of the p-n junction. The generated photocurrent shows an exponential decay on both sides of the junction and the extracted diffusion lengths are about 1 order of magnitude lower compared to bulk material due to surface recombination. Moreover, the observed strong diameter-dependence is well in line with the surface-to-volume ratio of semiconductor nanowires. Estimating the surface recombination velocities clearly indicates a nonabrupt p-n junction, which is in essential agreement with the model of delayed dopant incorporation in the Au-assisted vapor-liquid-solid mechanism. Surface passivation using ammonium sulfide effectively reduces the surface recombination and thus leads to higher minority carrier diffusion lengths. © 2012 American Chemical Society

Cluster Nucleation and Growth from a Highly Supersaturated Adatom Phase: Silver on Magnetite

PubMed Central

2014-01-01

The atomic-scale mechanisms underlying the growth of Ag on the (√2×√2)R45°-Fe3O4(001) surface were studied using scanning tunneling microscopy and density functional theory based calculations. For coverages up to 0.5 ML, Ag adatoms populate the surface exclusively; agglomeration into nanoparticles occurs only with the lifting of the reconstruction at 720 K. Above 0.5 ML, Ag clusters nucleate spontaneously and grow at the expense of the surrounding material with mild annealing. This unusual behavior results from a kinetic barrier associated with the (√2×√2)R45° reconstruction, which prevents adatoms from transitioning to the thermodynamically favorable 3D phase. The barrier is identified as the large separation between stable adsorption sites, which prevents homogeneous cluster nucleation and the instability of the Ag dimer against decay to two adatoms. Since the system is dominated by kinetics as long as the (√2×√2)R45° reconstruction exists, the growth is not well described by the traditional growth modes. It can be understood, however, as the result of supersaturation within an adsorption template system. PMID:24945923

Magnetic adatoms in two and four terminal graphene nanoribbons: A comparison between their spin polarized transport

NASA Astrophysics Data System (ADS)

Ganguly, Sudin; Basu, Saurabh

2018-04-01

We study the charge and spin transport in two and four terminal graphene nanoribbons (GNR) decorated with random distribution of magnetic adatoms. The inclusion of the magnetic adatoms generates only the z-component of the spin polarized conductance via an exchange bias in the absence of Rashba spin-orbit interaction (SOI), while in presence of Rashba SOI, one is able to create all the three (x, y and z) components. This has important consequences for possible spintronic applications. The charge conductance shows interesting behaviour near the zero of the Fermi energy. Where in presence of magnetic adatoms the familiar plateau at 2e2 / h vanishes, thereby transforming a quantum spin Hall insulating phase to an ordinary insulator. The local charge current and the local spin current provide an intuitive idea on the conductance features of the system. We found that, the local charge current is independent of Rashba SOI, while the three components of the local spin currents are sensitive to Rashba SOI. Moreover the fluctuations of the spin polarized conductance are found to be useful quantities as they show specific trends, that is, they enhance with increasing adatom densities. A two terminal GNR device seems to be better suited for possible spintronic applications.

Electronic transport in the quantum spin Hall state due to the presence of adatoms in graphene

NASA Astrophysics Data System (ADS)

Lima, Leandro; Lewenkopf, Caio

Heavy adatoms, even at low concentrations, are predicted to turn a graphene sheet into a topological insulator with substantial gap. The adatoms mediate the spin-orbit coupling that is fundamental to the quantum spin Hall effect. The adatoms act as local spin-orbit scatterer inducing hopping processes between distant carbon atoms giving origin to transverse spin currents. Although there are effective models that describe spectral properties of such systems with great detail, quantitative theoretical work for the transport counterpart is still lacking. We developed a multiprobe recursive Green's function technique with spin resolution to analyze the transport properties for large geometries. We use an effective tight-binding Hamiltonian to describe the problem of adatoms randomly placed at the center of the honeycomb hexagons, which is the case for most transition metals. Our choice of current and voltage probes is favorable to experiments since it filters the contribution of only one spin orientation, leading to a quantized spin Hall conductance of e2 / h . We also discuss the electronic propagation in the system by imaging the local density of states and the electronic current densities. The authors acknowledge the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.

Diffusion length variation and proton damage coefficients for InP/In(x)Ga(1-x)As/GaAs solar cells

NASA Technical Reports Server (NTRS)

Jain, R. K.; Weinberg, I.; Flood, D. J.

1993-01-01

Indium phosphide solar cells are more radiation resistant than gallium arsenide and silicon solar cells, and their growth by heteroepitaxy offers additional advantages leading to the development of lighter, mechanically strong and cost-effective cells. Changes in heteroepitaxial InP cell efficiency under 0.5 and 3 MeV proton irradiations are explained by the variation in the minority-carrier diffusion length. The base diffusion length versus proton fluence is calculated by simulating the cell performance. The diffusion length damage coefficient K(L) is plotted as a function of proton fluence.

Supercurrent as a probe for topological superconductivity in magnetic adatom chains

NASA Astrophysics Data System (ADS)

Mohanta, Narayan; Kampf, Arno P.; Kopp, Thilo

2018-06-01

A magnetic adatom chain, proximity coupled to a conventional superconductor with spin-orbit coupling, exhibits locally an odd-parity, spin-triplet pairing amplitude. We show that the singlet-triplet junction, thus formed, leads to a net spin accumulation in the near vicinity of the chain. The accumulated spins are polarized along the direction of the local d vector for triplet pairing and generate an enhanced persistent current flowing around the chain. The spin polarization and the "supercurrent" reverse their directions beyond a critical exchange coupling strength at which the singlet superconducting order changes its sign on the chain. The current is strongly enhanced in the topological superconducting regime where Majorana bound states appear at the chain ends. The current and the spin profile offer alternative routes to characterize the topological superconducting state in adatom chains and islands.

Anomalous diffusion of single metal atoms on a graphene oxide support

DOE PAGES

Furnival, Tom; Leary, Rowan K.; Tyo, Eric C.; ...

2017-04-21

Recent studies of single-atom catalysts open up the prospect of designing exceptionally active and environmentally efficient chemical processes. The stability and durability of such catalysts is governed by the strength with which the atoms are bound to their support and their diffusive behaviour. Here we use aberration-corrected STEM to image the diffusion of single copper adatoms on graphene oxide. As a result, we discover that individual atoms exhibit anomalous diffusion as a result of spatial and energetic disorder inherent in the support, and interpret the origins of this behaviour to develop a physical picture for the surface diffusion of singlemore » metal atoms.« less

Electron-hole diffusion lengths >175 μm in solution-grown CH 3NH 3PbI 3 single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan

Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH 3NH 3PbI 3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH 3NH 3PbI 3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm –2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smallermore » trap densities in the single crystals than in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH 3NH 3PbI 3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

Electron-hole diffusion lengths >175 μm in solution-grown CH 3NH 3PbI 3 single crystals

DOE PAGES

Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan; ...

2015-02-27

Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH 3NH 3PbI 3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH 3NH 3PbI 3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm –2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smallermore » trap densities in the single crystals than in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH 3NH 3PbI 3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

Electronic structure and magnetic properties of Dy adatom on Ir surface

NASA Astrophysics Data System (ADS)

Shick, A. B.; Lichtenstein, A. I.

2018-05-01

The electronic structure and magnetism of individual Dy atom adsorbed on the (1 1 1) surface of Ir is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model (DFT + HIA). The Dy3+ adatom is found magnetic with the magnetic moment of 9.35μB in the external magnetic field. The spin and orbital magnetic moments, and their ratio are evaluated, and compared with the X-ray magnetic circular dichroism data. The positive magnetic anisotropy energy of ≈ 1.3 meV determines the out-of-plane orientation of the Dy adatom magnetic moment. The role of 5d-4f interorbital exchange polarization in modification of the 4f shell energy spectrum is emphasized. We predict the Dy magnetization to drop by the factor of three with switching off the external magnetic field.

Interaction between adatoms on surfaces: Application to the system H/Ni(111)

NASA Astrophysics Data System (ADS)

Muscat, J. P.; Newns, D. M.

1981-04-01

The interaction of adatoms on a metal surface is looked at from a novel viewpoint, using the techniques of the embedded cluster model of chemisorption. Application is made to the problem of two hydrogen atoms on a free electron surface with simple derivation of the well known R-5 asymptotic behaviour for the interaction, at large inter-adatom distances R, compared to the corresponding R-3 behaviour for two impurities in a bulk free electron gas. Application of the free electron model to the case of H/Ni(111) does not reproduce the experimental observation of formation of a graphitic structure on the surface. Inclusion of the l = 2 nickel muffin tins corrects for this anomaly, and is seen to favour the formation of the above mentioned structure.

Diffusion lengths in irradiated N/P InP-on-Si solar cells

NASA Technical Reports Server (NTRS)

Wojtczuk, Steven; Colerico, Claudia; Summers, Geoffrey P.; Walters, Robert J.; Burke, Edward A.

1995-01-01

Indium phosphide (InP) solar cells are being made on silicon (Si) wafers (InP/Si) to take advantage of both the radiation-hardness properties of the InP solar cell and the light weight and low cost of Si wafers compared to InP or germanium (Ge) wafers. The InP/Si cell application is for long duration and/or high radiation orbit space missions. InP/Si cells have higher absolute efficiency after a high radiation dose than gallium arsenide (GaAs) or silicon (Si) solar cells. In this work, base electron diffusion lengths in the N/P cell are extracted from measured AM0 short-circuit photocurrent at various irradiation levels out to an equivalent 1 MeV fluence of 1017 1 MeV electrons/sq cm for a 1 sq cm 12% BOL InP/Si cell. These values are then checked for consistency by comparing measured Voc data with a theoretical Voc model that includes a dark current term that depends on the extracted diffusion lengths.

Hetero-diffusion of Au epitaxy on stepped Ag(110) surface: Study of the jump rate and diffusion coefficient

NASA Astrophysics Data System (ADS)

Benlattar, M.; El koraychy, E.; Kotri, A.; Mazroui, M.

2017-12-01

We have used molecular dynamics simulations combined with an interatomic potential derived from the embedded atom method, to investigate the hetero-diffusion of Au adatom near a stepped Ag(110) surface with the height of one monoatomic layer. The activation energies for different diffusion processes, which occur on the terrace and near the step edge, are calculated both by molecular statics and molecular dynamics simulations. Static energies are found by the drag method, whereas the dynamic barriers are computed at high temperature from the Arrhenius plots. Our numerical results reveal that the jump process requires very high activation energy compared to the exchange process either on the terrace or near the step edge. In this work, other processes, such as upward and downward diffusion at step edges, have also been discussed.

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media

NASA Technical Reports Server (NTRS)

Mair, R. W.; Sen, P. N.; Hurlimann, M. D.; Patz, S.; Cory, D. G.; Walsworth, R. L.

2002-01-01

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Pade approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Pade interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Pade length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter. c. 2002 Elsevier Sciences (USA).

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media.

PubMed

Mair, R W; Sen, P N; Hürlimann, M D; Patz, S; Cory, D G; Walsworth, R L

2002-06-01

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Padé approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Padé interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Padé length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter. c. 2002 Elsevier Sciences (USA).

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Moore, Arnold R.

1984-02-21

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon, which has a significantly small minority carrier diffusion length using the constant magnitude surface-photovoltage (SPV) method. Steady or modulated illumination at several wavelengths provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV for each wavelength. A probe electrode immersed in an electrolyte solution containing redox couples (preferably quinhydrone) having an oxidation-reduction potential (E) in the order of +0.6 to -1.65 volts couples the SPV to a measurement system. The redox couple solution functions to create a liquid Schottky barrier at the surface of the material. The Schottky barrier is contacted by merely placing the probe in the solution. The redox solution is placed over and in contact with the material to be tested and light is passed through the solution to generate the SPV. To compensate for colored redox solutions a portion of the redox solution not over the material is also illuminated for determining the color compensated light intensity. Steady red light is also used as an optical bias to reduce deleterious space-charge effects that occur in amorphous silicon.

Face specificity and the role of metal adatoms in molecular reorientation at surfaces

NASA Astrophysics Data System (ADS)

Perry, C. C.; Haq, S.; Frederick, B. G.; Richardson, N. V.

1998-07-01

Using reflection absorption infrared spectroscopy (RAIRS), the coverage-dependent reorientation of the benzoate species on the (110) and (111) faces of copper is compared and contrasted. Whereas on Cu(110) benzoate reorients from a flat-lying to an upright orientation with increasing coverage, on Cu(111), at all coverages, benzoate is aligned normal to the surface. The formation of periodic, flat-lying copper-benzoate structures has been attributed to the availability of metal adatoms, which differs dramatically between the (111) and (110) faces. We discuss the face specificity of molecular orientation by comparing calculated formation energies of adatom vacancies from ledges and kink sites on (100), (110) and (111) faces. Further support for this model is given by the evaporation of sodium, either by pre- or post-dosing, onto low-coverage benzoate/Cu(111), which induces benzoate to convert from a perpendicular to a parallel orientation. Likewise, coevaporation of Cu while dosing benzoic acid onto the Cu(111) surface also results in a majority of flat-lying benzoate species. Finally, for adsorption on the p(2×1)O/Cu(110) reconstruction, benzoate occurs only as the upright species, which is consistent with reducing the copper mobility and availability on the (110) face. We therefore suggest the possible role of metal adatoms as a new mechanism in controlling adsorbate orientation and therefore face specificity in surface reactions.

Surface diffusion of In on Ge(111) studied by optical second harmonic microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suni, I.I.; Seebauer, E.G.

Surface diffusion of In on Ge(111) has been measured by optical second harmonic microscopy. This technique employs surface second harmonic generation to directly image submonolayer surface concentration profiles. The coverage dependence of the diffusivity [ital D] can then be obtained from a Boltzmann--Matano analysis. In the coverage range 0.1[lt][theta][lt]0.48, the activation energy [ital E][sub diff] decreased with increasing coverage, ranging from 31 kcal/mol at [theta]=0.1 to 23 kcal/mol at [theta]=0.48. Over the same coverage range, the pre-exponential factor [ital D][sub 0] decreased from 5[times]10[sup 2] to 1[times]10[sup [minus]1] cm[sup 2]/s. This gradual change reflects a change in diffusion mechanism arisingmore » from the disordered nature of the Ge(111) surface. At low coverages, In adatoms sink into the top layer of Ge, and diffusion is dominated by thermal formation of adatom-vacancy pairs. At high coverages, diffusion occurs by normal site-to-site hopping. The gradual change in diffusion parameters with coverage was interrupted by an apparent phase transition at [theta]=0.16. At this point, both [ital E][sub diff] and [ital D][sub 0] peaked sharply at 41 kcal/mol and 6[times]10[sup 5] cm[sup 2]/s, respectively. The desorption energy [ital E][sub des] was measured by temperature programmed desorption. [ital E][sub des] decreased from 60 kcal/mol at submonolayer coverages to 55 kcal/mol at multilayer coverages.« less

Effect of adatom deposition on surface magnetism and exchange coupling parameter in (0001) SmCo{sub 5} slabs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Selva Chandrasekaran, S.; Murugan, P., E-mail: murugan@cecri.res.in; Saravanan, P.

2015-04-07

First principles calculations are performed on 3d-transition metal atom deposited (0001) surface of SmCo{sub 5} to understand the magnetic properties and the improvement of Curie temperature (T{sub c}). Various atomic sites are examined to identify the energetically feasible adsorption of adatom and it is found that the void site of Co-rich (0001) SmCo{sub 5} surface is the most favourable one to deposit. The surface magnetic moments of various adatom deposited SmCo{sub 5} surfaces are larger than the clean surface except for Cu and Zn. Eventually, the surface exchange coupling of clean and adatom deposited surface is found to increase formore » Mn, Fe, Co, Ni, and Cu deposited surfaces and this improvement results in the increase in T{sub c} of SmCo{sub 5} slab.« less

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moore, A.R.

1984-02-21

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon, which has a significantly small minority carrier diffusion length using the constant magnitude surface-photovoltage (SPV) method. Steady or modulated illumination at several wavelengths provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPB for each wavelength. A probe electrode immersed in an electrolyte solution containing redox couples (preferably quinhydrone) having an oxidation-reduction potential (E) in the order of +0.6 to -1.65 voltsmore » couples the SPV to a measurement system. The redox couple solution functions to create a liquid Schottky barrier at the surface of the material. The Schottky barrier is contacted by merely placing the probe in the solution. The redox solution is placed over and in contact with the material to be tested and light is passed through the solution to generate the SPV. To compensate for colored redox solutions a portion of the redox solution not over the material is also illuminated for determining the color compensated light intensity. Steady red light is also used as an optical bias to reduce deleterious space-charge effects that occur in amorphous silicon.« less

In and Si adatoms on Si(111)5×2-Au : Scanning tunneling microscopy and first-principles density functional calculations

NASA Astrophysics Data System (ADS)

Stępniak, A.; Nita, P.; Krawiec, M.; Jałochowski, M.

2009-09-01

Structural properties of monatomic indium chains on Si(111)5×2-Au surface are investigated by scanning tunneling microscopy (STM) and first-principles density functional calculations (DFT). The STM topography data show that submonolayer coverage of indium leads to a well-ordered chain structure with the same periodicity as the Si adatoms form on Si(111)5×2-Au surface. Bias-dependent STM topography and spectroscopy reveal two different mechanisms of In-atoms adsorption on the surface: bonding to Si adatoms and substitution for Si atoms in the adatom positions. Those mechanisms are further corroborated by DFT calculations. The obtained structural model of In-modified Si(111)5×2-Au surface remains in good agreement with the experimental data.

Strongly extended diffusion length for the nonequilibrium magnons in Y 3 F e 5 O 12 by photoexcitation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, S. H.; Li, G.; Guo, E. J.

Y 3Fe 5O 12 (YIG) is known for its long magnon diffusion length. Although it has the known lowest damping rate, an even longer diffusion distance is still highly desired since it may lead to a much more efficient information transmission and processing. While most of previous works focused on the generation and detection of magnons in YIG, here we demonstrate how to depress the damping rate during the diffusion of magnon. By selectively exciting the spin state transition of the Fe ions in YIG, we successfully increase magnon diffusion length by one order of magnitude, i.e., from the previousmore » reported ~10 μm up to ~156 μm (for the sample prepared by liquid phase epitaxy) and ~180 μm (for the sample prepared by pulsed laser deposition) at room temperature. The diffusion length, determined by nonlocal geometry, is ~30 μm for the magnons induced by visible light and above 150 μm for the laser of 980 nm. In addition to thermal gradient, light excitation affects the electron configuration of the Fe 3+ ion in YIG. Long-wavelength laser is more effective since it causes a transition of the Fe 3+ ions in FeO 6 octahedron from a high spin to a low spin state and thus causes a magnon softening which favors a long-distance diffusion. Furthermore, the present work paves the way toward an efficient tuning of magnon transport which is crucially important for magnon spintronics.« less

Strongly extended diffusion length for the nonequilibrium magnons in Y 3 F e 5 O 12 by photoexcitation

DOE PAGES

Wang, S. H.; Li, G.; Guo, E. J.; ...

2018-05-09

Y 3Fe 5O 12 (YIG) is known for its long magnon diffusion length. Although it has the known lowest damping rate, an even longer diffusion distance is still highly desired since it may lead to a much more efficient information transmission and processing. While most of previous works focused on the generation and detection of magnons in YIG, here we demonstrate how to depress the damping rate during the diffusion of magnon. By selectively exciting the spin state transition of the Fe ions in YIG, we successfully increase magnon diffusion length by one order of magnitude, i.e., from the previousmore » reported ~10 μm up to ~156 μm (for the sample prepared by liquid phase epitaxy) and ~180 μm (for the sample prepared by pulsed laser deposition) at room temperature. The diffusion length, determined by nonlocal geometry, is ~30 μm for the magnons induced by visible light and above 150 μm for the laser of 980 nm. In addition to thermal gradient, light excitation affects the electron configuration of the Fe 3+ ion in YIG. Long-wavelength laser is more effective since it causes a transition of the Fe 3+ ions in FeO 6 octahedron from a high spin to a low spin state and thus causes a magnon softening which favors a long-distance diffusion. Furthermore, the present work paves the way toward an efficient tuning of magnon transport which is crucially important for magnon spintronics.« less

Strongly extended diffusion length for the nonequilibrium magnons in Y3F e5O12 by photoexcitation

NASA Astrophysics Data System (ADS)

Wang, S. H.; Li, G.; Guo, E. J.; Zhao, Y.; Wang, J. Y.; Zou, L. K.; Yan, H.; Cai, J. W.; Zhang, Z. T.; Wang, M.; Tian, Y. Y.; Zheng, X. L.; Sun, J. R.; Jin, K. X.

2018-05-01

Y3F e5O12 (YIG) is known for its long magnon diffusion length. Although it has the known lowest damping rate, an even longer diffusion distance is still highly desired since it may lead to a much more efficient information transmission and processing. While most of previous works focused on the generation and detection of magnons in YIG, here we demonstrate how to depress the damping rate during the diffusion of magnon. By selectively exciting the spin state transition of the Fe ions in YIG, we successfully increase magnon diffusion length by one order of magnitude, i.e., from the previous reported ˜10 μm up to ˜156 μm (for the sample prepared by liquid phase epitaxy) and ˜180 μm (for the sample prepared by pulsed laser deposition) at room temperature. The diffusion length, determined by nonlocal geometry, is ˜30 μm for the magnons induced by visible light and above 150 μm for the laser of 980 nm. In addition to thermal gradient, light excitation affects the electron configuration of the F e3 + ion in YIG. Long-wavelength laser is more effective since it causes a transition of the F e3 + ions in Fe O6 octahedron from a high spin to a low spin state and thus causes a magnon softening which favors a long-distance diffusion. The present work paves the way toward an efficient tuning of magnon transport which is crucially important for magnon spintronics.

Effective optical path length for tandem diffuse cubic cavities as gas absorption cell

NASA Astrophysics Data System (ADS)

Yu, J.; Gao, Q.; Zhang, Y. G.; Zhang, Z. G.; Wu, S. H.

2014-12-01

Tandem diffuse cubic cavities designed by connecting two single diffuse cubic-shaped cavities, A and B, with an aperture (port fraction fap) in the middle of the connecting baffle was developed as a gas absorption cell. The effective optical path length (EOPL) was evaluated by comparing the oxygen absorption signal in the cavity and in air based on tunable diode laser absorption spectroscopy (TDLAS). Experimental results manifested an enhancement of EOPL for the tandem diffuse cubic cavities as the decrease of fap and can be expressed as the sum of EOPL of two single cubic cavities at fap < 0.01, which coincided well with theoretical analysis. The simulating EOPL was smaller than experimental results at fap > 0.01, which indicated that back scattering light from cavity B to cavity A cannot be ignored at this condition.

Anisotropic Surface State Mediated RKKY Interaction Between Adatoms on a Hexagonal Lattice

NASA Astrophysics Data System (ADS)

Einstein, Theodore; Patrone, Paul

2012-02-01

Motivated by recent numerical studies of Ag on Pt(111), we derive a far-field expression for the RKKY interaction mediated by surface states on a (111) FCC surface, considering the effect of anisotropy in the Fermi edge. The main contribution to the interaction comes from electrons whose Fermi velocity vF is parallel to the vector R connecting the interacting adatoms; we show that in general, the corresponding Fermi wave-vector kF is not parallel to R. The interaction is oscillatory; the amplitude and wavelength of oscillations have angular dependence arising from the anisotropy of the surface state band structure. The wavelength, in particular, is determined by the component of the aforementioned kF that is parallel to R. Our analysis is easily generalized to other systems. For Ag on Pt(111), our results indicate that the RKKY interaction between pairs of adatoms should be nearly isotropic and so cannot account for the anisotropy found in the studies motivating our work.

Surface diffusion in homoepitaxial SrTiO3 thin films

NASA Astrophysics Data System (ADS)

Woo, Chang-Su; Chu, Kanghyun; Song, Jong-Hyun; Yang, Chan-Ho; Charm Lab Team; Nano Spintronics Lab Collaboration

The development of growth techniques such as molecular beam epitaxy (MBE) and pulsed laser deposition (PLD) has facilitated growths of complex oxide thin films at the atomic level .... Systematic studies on surface diffusion process of adatoms using theoretical and experimental methods allow us to understand growth mechanism enabling atomically flat thin film surface. In this presentation, we introduce the synthesis of homoepitaxial SrTiO3 thin films using a PLD equipped with reflection of high energy electron diffraction (RHEED). We determine the surface diffusion time as a function of growth temperature and extract the activation energy of diffusion on the surface by in-situ monitoring the RHEED intensity recovery during the film deposition. From the extracted experimental results, we discuss the microscopic mechanism of the diffusion process

Minority carrier diffusion length and edge surface-recombination velocity in InP

NASA Technical Reports Server (NTRS)

Hakimzadeh, Roshanak; Bailey, Sheila G.

1993-01-01

A scanning electron microscope was used to obtain the electron-beam-induced current (EBIC) profiles in InP specimens containing a Schottky barrier perpendicular to the scanned (edge) surface. An independent technique was used to measure the edge surface-recombination velocity. These values were used in a fit of the experimental EBIC data with a theoretical expression for normalized EBIC (Donolato, 1982) to obtain the electron (minority carrier) diffusion length.

Diffusion length measurements of thin GaAs solar cells by means of energetic electrons

NASA Technical Reports Server (NTRS)

Vonross, O.

1980-01-01

A calculation of the short circuit current density (j sub sc) of a thin GaAs solar cell induced by fast electrons is presented. It is shown that in spite of the disparity in thickness between the N-type portion of the junction and the P-type portion of the junction, the measurement of the bulk diffusion length L sub p of the N-type part of the junction is seriously hampered due to the presence of a sizable contribution to the j sub sc from the P-type region of the junction. Corrections of up to 50% had to be made in order to interpret the data correctly. Since these corrections were not amenable to direct measurements it is concluded that the electron beam method for the determination of the bulk minority carrier diffusion length, which works so well for Si solar cells, is a poor method when applied to thin GaAs cells.

Ordering and interactions between Cl adatoms on Cu(111) and their influence on the local electronic properties as measured by STM and STS

NASA Astrophysics Data System (ADS)

Torsney, Samuel; Naydenov, Borislav; Boland, John J.

2017-12-01

We present a scanning tunneling microscopy/spectroscopy study of compressed Cl adlayers on Cu(111) under ultrahigh-vacuum conditions. We describe a rational scheme to assign Cl adatoms to different surface sites. The dominant electronic state visible in scanning tunneling spectroscopy (STS) corresponds to an antibonding interaction between the Cl adlayer and the copper surface. This state was observed to be 200 meV higher in energy at hcp sites compared to fcc sites, and it is attributed to the greater charge transfer to Cl adatoms at hcp sites. Although there was no STS signature associated with bridging sites, the presence of bridging Cl adatoms along the periphery of fcc domains caused a shift in the energy of the interface state in the latter. These results shed important light on the ordering and interaction between Cl adatoms on Cu(111) and their influence of the local electronic structure of the surface.

Chiral magnetism of magnetic adatoms generated by Rashba electrons

NASA Astrophysics Data System (ADS)

Bouaziz, Juba; dos Santos Dias, Manuel; Ziane, Abdelhamid; Benakki, Mouloud; Blügel, Stefan; Lounis, Samir

2017-02-01

We investigate long-range chiral magnetic interactions among adatoms mediated by surface states spin-splitted by spin-orbit coupling. Using the Rashba model, the tensor of exchange interactions is extracted wherein a thepseudo-dipolar interaction is found, in addition to the usual isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction. We find that, despite the latter interaction, collinear magnetic states can still be stabilized by the pseudo-dipolar interaction. The interadatom distance controls the strength of these terms, which we exploit to design chiral magnetism in Fe nanostructures deposited on a Au(111) surface. We demonstrate that these magnetic interactions are related to superpositions of the out-of-plane and in-plane components of the skyrmionic magnetic waves induced by the adatoms in the surrounding electron gas. We show that, even if the interatomic distance is large, the size and shape of the nanostructures dramatically impacts on the strength of the magnetic interactions, thereby affecting the magnetic ground state. We also derive an appealing connection between the isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction, which relates the latter to the first-order change of the former with respect to spin-orbit coupling. This implies that the chirality defined by the direction of the Dzyaloshinskii-Moriya vector is driven by the variation of the isotropic exchange interaction due to the spin-orbit interaction.

Fano-shaped impurity spectral density, electric-field-induced in-gap state, and local magnetic moment of an adatom on trilayer graphene

NASA Astrophysics Data System (ADS)

Zhang, Zu-Quan; Li, Shuai; Lü, Jing-Tao; Gao, Jin-Hua

2017-08-01

Recently, the existence of local magnetic moment in a hydrogen adatom on graphene was confirmed experimentally [González-Herrero et al., Science 352, 437 (2016), 10.1126/science.aad8038]. Inspired by this breakthrough, we theoretically investigate the top-site adatom on trilayer graphene (TLG) by solving the Anderson impurity model via self-consistent mean field method. The influence of the stacking order, the adsorption site, and external electric field are carefully considered. We find that, due to its unique electronic structure, the situation of TLG is drastically different from that of the monolayer graphene. First, the adatom on rhombohedral stacked TLG (r-TLG) can have a Fano-shaped impurity spectral density, instead of the normal Lorentzian-like one, when the impurity level is around the Fermi level. Second, the impurity level of the adatom on r-TLG can be tuned into an in-gap state by an external electric field, which strongly depends on the direction of the applied electric field and can significantly affect the local magnetic moment formation. Finally, we systematically calculate the impurity magnetic phase diagrams, considering various stacking orders, adsorption sites, doping, and electric field. We show that, because of the in-gap state, the impurity magnetic phase of r-TLG will obviously depend on the direction of the applied electric field as well. All our theoretical results can be readily tested in experiment, and may give a comprehensive understanding about the local magnetic moment of an adatom on TLG.

Theoretical investigation of structures and energetics of sodium adatom and its dimer on graphene: DFT study

NASA Astrophysics Data System (ADS)

Kaur, Gagandeep; Gupta, Shuchi; Rani, Pooja; Dharamvir, Keya

2015-11-01

Extensive ab initio calculations have been performed to study the energetics of a sodium (Na) atom and its dimer adsorbed on graphene using the SIESTA package Soler et al. (2002) [1] which works within a DFT(density functional theory)-GGA (generalized gradient approximation) pseudopotential framework. The adsorption energy, geometry, charge transfer, ionization potential and density of states (DOS), partial density states (PDOS) of adatom/dimer-graphene system have been calculated. After considering various sites for adsorption of Na on graphene, the center of a hexagonal ring of carbon atoms is found to be the preferred site of adsorption while the Na2 dimer prefers to rest parallel to the graphene sheet. We find insignificant energy differences among adsorption configurations involving different possible sites in parallel orientation, which implies high mobility of the dimer on the graphene sheet. We also notice only a slight distortion of the graphene sheet perpendicular to its plane upon adatom adsorption. However, some lateral displacements seen are more perceptible. Summary The adsorption energy, geometry, charge transfer, ionization potential and density of states (DOS) and PDOS of adatom/dimer-graphene system have been calculated using SIESTA package Soler et al. (2002) [1] which works within a DFT(density functional theory)-GGA (generalized gradient approximation) pseudopotential framework. Preferred site for adsorption of a sodium atom on graphene is the hollow site. For the Na dimer adsorption, we found that horizontal orientation is favored over the vertical one. From DOS plots, it is clear that graphene's states are nearly unaffected by the adsorption of Na adatom and Interaction between sodium and graphene is predominantly ionic

Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten

DOE PAGES

Hammond, Karl D.; Wirth, Brian D.

2014-10-09

Here, we present atomistic simulations that show the effect of surface orientation on helium depth distributions and surface feature formation as a result of low-energy helium plasma exposure. We find a pronounced effect of surface orientation on the initial depth of implanted helium ions, as well as a difference in reflection and helium retention across different surface orientations. Our results indicate that single helium interstitials are sufficient to induce the formation of adatom/substitutional helium pairs under certain highly corrugated tungsten surfaces, such as {1 1 1}-orientations, leading to the formation of a relatively concentrated layer of immobile helium immediately belowmore » the surface. The energies involved for helium-induced adatom formation on {1 1 1} and {2 1 1} surfaces are exoergic for even a single adatom very close to the surface, while {0 0 1} and {0 1 1} surfaces require two or even three helium atoms in a cluster before a substitutional helium cluster and adatom will form with reasonable probability. This phenomenon results in much higher initial helium retention during helium plasma exposure to {1 1 1} and {2 1 1} tungsten surfaces than is observed for {0 0 1} or {0 1 1} surfaces and is much higher than can be attributed to differences in the initial depth distributions alone. Lastly, the layer thus formed may serve as nucleation sites for further bubble formation and growth or as a source of material embrittlement or fatigue, which may have implications for the formation of tungsten “fuzz” in plasma-facing divertors for magnetic-confinement nuclear fusion reactors and/or the lifetime of such divertors.« less

Diffusion length of non-equilibrium minority charge carriers in β-Ga2O3 measured by electron beam induced current

NASA Astrophysics Data System (ADS)

Yakimov, E. B.; Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.; Yang, Jiancheng; Ren, F.; Yang, Gwangseok; Kim, Jihyun; Pearton, S. J.

2018-05-01

The spatial distribution of electron-hole pair generation in β-Ga2O3 as a function of scanning electron microscope (SEM) beam energy has been calculated by a Monte Carlo method. This spatial distribution is then used to obtain the diffusion length of charge carriers in high-quality epitaxial Ga2O3 films from the dependence of the electron beam induced current (EBIC) collection efficiency on the accelerating voltage of a SEM. The experimental results show, contrary to earlier theory, that holes are mobile in β-Ga2O3 and to a large extent determine the diffusion length of charge carriers. Diffusion lengths in the range 350-400 nm are determined for the as-grown Ga2O3, while processes like exposing the samples to proton irradiation essentially halve this value, showing the role of point defects in controlling minority carrier transport. The pitfalls related to using other popular EBIC-based methods assuming a point-like excitation function are demonstrated. Since the point defect type and the concentration in currently available Ga2O3 are dependent on the growth method and the doping concentration, accurate methods of diffusion length determination are critical to obtain quantitative comparisons of material quality.

Anomalous X-Ray yields under surface wave resonance during reflection high energy electron diffraction and adatom site determination

PubMed

Yamanaka; Ino

2000-05-08

In L x-ray emissions from a Si(111)-sqrt[3]xsqrt[3]-In surface induced by electron beam irradiation were measured as functions of the incident glancing angle. Under surface wave resonance conditions, anomalous x-ray intensities were clearly observed. Using dynamical calculations, these intensities are well explained as changes in density of the electron wave field at adatom positions. From these intensities, the adatom site was analyzed, and it was found that the T4 model is better than the H3 model.

Transition from compact to porous films in deposition with temperature-activated diffusion.

PubMed

di Caprio, Dung; Aarão Reis, F D A

2015-07-01

We study a thin-film growth model with temperature activated diffusion of adsorbed particles, allowing for the formation of overhangs and pores, but without detachment of adatoms or clusters from the deposit. Simulations in one-dimensional substrates are performed for several values of the diffusion-to-deposition ratio R of adatoms with a single bond and of the detachment probability ε per additional nearest neighbor, respectively, with activation energies are E(s) and E(b). If R and ε independently vary, regimes of low and high porosity are separated at 0.075≤ε(c)≤0.09, with vanishingly small porosity below that point and finite porosity for larger ε. Alternatively, for fixed values of E(s) and E(b) and varying temperature, the porosity has a minimum at T(c), and a nontrivial regime in which it increases with temperature is observed above that point. This is related to the large mobility of adatoms, resembling features of equilibrium surface roughening. In this high-temperature region, the deposit has the structure of a critical percolation cluster due to the nondesorption. The pores are regions enclosed by blobs of the corresponding percolating backbone, thus the distribution of pore size s is expected to scale as s(-τ̃) with τ̃≈1.45, in reasonable agreement with numerical estimates. Roughening of the outer interface of the deposits suggests Villain-Lai-Das Sarma scaling below the transition. Above the transition, the roughness exponent α≈0.35 is consistent with the percolation backbone structure via the relation α=2-d(B), where d(B) is the backbone fractal dimension.

A computational ab initio study of surface diffusion of sulfur on the CdTe (111) surface

NASA Astrophysics Data System (ADS)

Naderi, Ebadollah; Ghaisas, S. V.

2016-08-01

In order to discern the formation of epitaxial growth of CdS shell over CdTe nanocrystals, kinetics related to the initial stages of the growth of CdS on CdTe is investigated using ab-initio methods. We report diffusion of sulfur adatom on the CdTe (111) A-type (Cd-terminated) and B-type (Te-terminated) surfaces within the density functional theory (DFT). The barriers are computed by applying the climbing Nudge Elastic Band (c-NEB) method. From the results surface hopping emerges as the major mode of diffusion. In addition, there is a distinct contribution from kick-out type diffusion in which a CdTe surface atom is kicked out from its position and is replaced by the diffusing sulfur atom. Also, surface vacancy substitution contributes to the concomitant dynamics. There are sites on the B- type surface that are competitively close in terms of the binding energy to the lowest energy site of epitaxy on the surface. The kick-out process is more likely for B-type surface where a Te atom of the surface is displaced by a sulfur adatom. Further, on the B-type surface, subsurface migration of sulfur is indicated. Furthermore, the binding energies of S on CdTe reveal that on the A-type surface, epitaxial sites provide relatively higher binding energies and barriers than on B-type.

A computational ab initio study of surface diffusion of sulfur on the CdTe (111) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Naderi, Ebadollah, E-mail: enaderi42@gmail.com; Ghaisas, S. V.

2016-08-15

In order to discern the formation of epitaxial growth of CdS shell over CdTe nanocrystals, kinetics related to the initial stages of the growth of CdS on CdTe is investigated using ab-initio methods. We report diffusion of sulfur adatom on the CdTe (111) A-type (Cd-terminated) and B-type (Te-terminated) surfaces within the density functional theory (DFT). The barriers are computed by applying the climbing Nudge Elastic Band (c-NEB) method. From the results surface hopping emerges as the major mode of diffusion. In addition, there is a distinct contribution from kick-out type diffusion in which a CdTe surface atom is kicked outmore » from its position and is replaced by the diffusing sulfur atom. Also, surface vacancy substitution contributes to the concomitant dynamics. There are sites on the B- type surface that are competitively close in terms of the binding energy to the lowest energy site of epitaxy on the surface. The kick-out process is more likely for B-type surface where a Te atom of the surface is displaced by a sulfur adatom. Further, on the B-type surface, subsurface migration of sulfur is indicated. Furthermore, the binding energies of S on CdTe reveal that on the A-type surface, epitaxial sites provide relatively higher binding energies and barriers than on B-type.« less

New adatom model for Si(11) 7X7 and Si(111)Ge 5X5 reconstructed surfaces

NASA Technical Reports Server (NTRS)

Chadi, D. J.

1985-01-01

A new adatom model differing from the conventional model by a reconstruction of the substrate is proposed. The new adatom structure provides an explanation for the 7x7 and 5x5 size of the unit cells seen on annealed Si(111) and Si(111)-Ge surfaces, respectively. The model is consistent with structural information from vacuum-tunneling microscopy. It also provides simple explanations for stacking-fault-type features expected from Rutherford backscattering experiments and for similarities in the LEED and photoemission spectra of 2x1 and 7x7 surfaces.

Charge transfer fluorescence and 34 nm exciton diffusion length in polymers with electron acceptor end traps

DOE PAGES

Zaikowski, Lori; Mauro, Gina; Bird, Matthew; ...

2014-12-22

Photoexcitation of conjugated poly-2,7-(9,9-dihexylfluorene) polyfluorenes with naphthylimide (NI) and anthraquinone (AQ) electron-acceptor end traps produces excitons that form charge transfer states at the end traps. Intramolecular singlet exciton transport to end traps was examined by steady state fluorescence for polyfluorenes of 17 to 127 repeat units in chloroform, dimethylformamide (DMF), tetrahydrofuran (THF), and p-xylene. End traps capture excitons and form charge transfer (CT) states at all polymer lengths and in all solvents. The CT nature of the end-trapped states is confirmed by their fluorescence spectra, solvent and trap group dependence and DFT descriptions. Quantum yields of CT fluorescence are asmore » large as 46%. This strong CT emission is understood in terms of intensity borrowing. Energies of the CT states from onsets of the fluorescence spectra give the depths of the traps which vary with solvent polarity. For NI end traps the trap depths are 0.06 (p-xylene), 0.13 (THF) and 0.19 eV (CHCl 3). For AQ, CT fluorescence could be observed only in p-xylene where the trap depth is 0.27 eV. Quantum yields, emission energies, charge transfer energies, solvent reorganization and vibrational energies were calculated. Fluorescence measurements on chains >100 repeat units indicate that end traps capture ~50% of the excitons, and that the exciton diffusion length L D =34 nm, which is much larger than diffusion lengths reported in polymer films or than previously known for diffusion along isolated chains. As a result, the efficiency of exciton capture depends on chain length, but not on trap depth, solvent polarity or which trap group is present.« less

Characterizing acid diffusion lengths in chemically amplified resists from measurements of deprotection kinetics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patil, Abhijit A.; Pandey, Yogendra Narayan; Doxastakis, Manolis

2014-10-01

The acid-catalyzed deprotection of glassy poly(4-hydroxystyrene-co-tertbutyl acrylate) films was studied with infrared absorbance spectroscopy and stochastic simulations. Experimental data were interpreted with a simple description of subdiffusive acid transport coupled to second-order acid loss. This model predicts key attributes of observed deprotection rates, such as fast reaction at short times, slow reaction at long times, and a nonlinear dependence on acid loading. Fickian diffusion is approached by increasing the post-exposure bake temperature or adding plasticizing agents to the polymer resin. These findings demonstrate that acid mobility and overall deprotection kinetics are coupled to glassy matrix dynamics. To complement the analysismore » of bulk kinetics, acid diffusion lengths were calculated from the anomalous transport model and compared with nanopattern line widths. The consistent scaling between experiments and simulations suggests that the anomalous diffusion model could be further developed into a predictive lithography tool.« less

Determination of charge-carrier diffusion length in the photosensing layer of HgCdTe n-on-p photovoltaic infrared focal plane array detectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vishnyakov, A. V.; Stuchinsky, V. A., E-mail: stuchin@isp.nsc.ru; Brunev, D. V.

2014-03-03

In the present paper, we propose a method for evaluating the bulk diffusion length of minority charge carriers in the photosensing layer of photovoltaic focal plane array (FPA) photodetectors. The method is based on scanning a strip-shaped illumination spot with one of the detector diodes at a low level of photocurrents j{sub ph} being registered; such scanning provides data for subsequent analysis of measured spot-scan profiles within a simple diffusion model. The asymptotic behavior of the effective (at j{sub ph} ≠ 0) charge-carrier diffusion length l{sub d} {sub eff} as a function of j{sub ph} for j{sub ph} → 0 inferred frommore » our experimental data proved to be consistent with the behavior of l{sub d} {sub eff} vs j{sub ph} as predicted by the model, while the obtained values of the bulk diffusion length of minority carriers (electrons) in the p-HgCdTe film of investigated HgCdTe n-on-p FPA photodetectors were found to be in a good agreement with the previously reported carrier diffusion-length values for HgCdTe.« less

First-principles simulations of doping-dependent mesoscale screening of adatoms in graphene

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Corsetti, Fabiano; Wong, Dillon; Crommie, Michael; Lischner, Johannes

Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this phenomenon from theory is challenging because of the need to capture both the local chemistry of the adsorbate-substrate interaction and its complex interplay with the long-range screening response of the substrate. To address this challenge, we have developed a first-principles multi-scale approach that combines linear-scaling density-functional theory, continuum screening theory and large-scale tight-binding simulations. Focussing on the case of a calcium adatom on graphene, we draw comparison between the effect of (i) non-linearity, (ii) intraband and interband transitions, and (iii) the exchange-correlation potential, thus providing insight into the relative importance of these different factors on the screening response. We also determine the charge transfer from the adatom to the graphene substrate (the key parameter used in continuum screening models), showing it to be significantly larger than previous estimates. AM and FC acknowledge support of the EPSRC under Grant EP/J015059/1, and JL under Grant EP/N005244/1.

Diffusion length damage coefficient and annealing studies in proton-irradiated InP

NASA Technical Reports Server (NTRS)

Hakimzadeh, Roshanak; Vargas-Aburto, Carlos; Bailey, Sheila G.; Williams, Wendell

1993-01-01

We report on the measurement of the diffusion length damage coefficient (K(sub L)) and the annealing characteristics of the minority carrier diffusion length (L(sub n)) in Czochralski-grown zinc-doped indium phosphide (InP), with a carrier concentration of 1 x 10(exp l8) cm(exp -3). In measuring K(sub L) irradiations were made with 0.5 MeV protons with fluences ranging from 1 x 10(exp 11) to 3 x 10(exp 13) cm(exp -2). Pre- and post-irradiation electron-beam induced current (EBIC) measurements allowed for the extraction of L(sub n) from which K(sub L) was determined. In studying the annealing characteristics of L(sub n) irradiations were made with 2 MeV protons with fluence of 5 x 10(exp 13) cm(exp -2). Post-irradiation studies of L(sub n) with time at room temperature, and with minority carrier photoinjection and forward-bias injection were carried out. The results showed that recovery under Air Mass Zero (AMO) photoinjection was complete. L(sub n) was also found to recover under forward-bias injection, where recovery was found to depend on the value of the injection current. However, no recovery of L(sub n) after proton irradiation was observed with time at room temperature, in contrast to the behavior of 1 MeV electron-irradiated InP solar cells reported previously.

Possibility of transforming the electronic structure of one species of graphene adatoms into that of another by application of gate voltage: First-principles calculations

NASA Astrophysics Data System (ADS)

Chan, Kevin T.; Lee, Hoonkyung; Cohen, Marvin L.

2011-10-01

Graphene provides many advantages for controlling the electronic structure of adatoms and other adsorbates via gating. Using the projected density of states and charge density obtained from first-principles density-functional periodic supercell calculations, we investigate the possibility of performing “alchemy” of adatoms on graphene, i.e., transforming the electronic structure of one species of adatom into that of another species by application of a gate voltage. Gating is modeled as a change in the number of electrons in the unit cell, with the inclusion of a compensating uniform background charge. Within this model and the generalized gradient approximation to the exchange-correlation functional, we find that such transformations are possible for K, Ca, and several transition-metal adatoms. Gate control of the occupation of the p states of In on graphene is also investigated. The validity of the supercell approximation with uniform compensating charge and the model for exchange and correlation is also discussed.

Substrate Dependent Ad-Atom Migration on Graphene and the Impact on Electron-Beam Sculpting Functional Nanopores.

PubMed

Freedman, Kevin J; Goyal, Gaurav; Ahn, Chi Won; Kim, Min Jun

2017-05-10

The use of atomically thin graphene for molecular sensing has attracted tremendous attention over the years and, in some instances, could displace the use of classical thin films. For nanopore sensing, graphene must be suspended over an aperture so that a single pore can be formed in the free-standing region. Nanopores are typically drilled using an electron beam (e-beam) which is tightly focused until a desired pore size is obtained. E-beam sculpting of graphene however is not just dependent on the ability to displace atoms but also the ability to hinder the migration of ad-atoms on the surface of graphene. Using relatively lower e-beam fluxes from a thermionic electron source, the C-atom knockout rate seems to be comparable to the rate of carbon ad-atom attraction and accumulation at the e-beam/graphene interface (i.e., R knockout ≈ R accumulation ). Working at this unique regime has allowed the study of carbon ad-atom migration as well as the influence of various substrate materials on e-beam sculpting of graphene. We also show that this information was pivotal to fabricating functional graphene nanopores for studying DNA with increased spatial resolution which is attributed to atomically thin membranes.

Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

DOE PAGES

Ackerman, David M.; Evans, James W.

2017-01-19

Here, we perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient D tr(x), at various positions x within themore » pore. D tr(x) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.« less

Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

NASA Astrophysics Data System (ADS)

Ackerman, David M.; Evans, James W.

2017-01-01

We perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient Dtr(x ) , at various positions x within the pore. Dtr(x ) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.

Two Birds with One Stone: Tailoring Singlet Fission for Both Triplet Yield and Exciton Diffusion Length

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Tong; Wan, Yan; Guo, Zhi

2016-06-27

By direct imaging of singlet and triplet populations with ultrafast microscopy, it is shown that the triplet diffusion length and singlet fission yield can be simultaneously optimized for tetracene and its derivatives, making them ideal structures for application in bilayer solar cells.

Surface recombination velocity and diffusion length of minority carriers in heavily doped silicon layers

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Watanabe, M.; Actor, G.

1977-01-01

Quantitative analysis of the electron beam-induced current and the dependence of the effective diffusion length of the minority carriers on the penetration depth of the electron beam were employed for the analysis of the carrier recombination characteristics in heavily doped silicon layers. The analysis is based on the concept of the effective excitation strength of the carriers which takes into consideration all possible recombination sources. Two dimensional mapping of the surface recombination velocity of P-diffused Si layers will be presented together with a three dimensional mapping of minority carrier lifetime in ion implanted Si. Layers heavily doped with As exhibit improved recombination characteristics as compared to those of the layers doped with P.

Diffusion length measurement using the scanning electron microscope. [for silicon solar cell

NASA Technical Reports Server (NTRS)

Weizer, V. G.

1975-01-01

The present work describes a measuring technique employing the scanning electron microscope in which values of the true bulk diffusion length are obtained. It is shown that surface recombination effects can be eliminated through application of highly doped surface field layers. The effects of high injection level and low-high junction current generation are investigated. Results obtained with this technique are compared to those obtained by a penetrating radiation (X-ray) method, and a close agreement is found. The SEM technique is limited to cells that contain a back surface field layer.

Anisotropic surface-state-mediated RKKY interaction between adatoms on a hexagonal lattice

NASA Astrophysics Data System (ADS)

Patrone, Paul N.; Einstein, T. L.

2012-01-01

Motivated by recent numerical studies of Ag on Pt(111), we derive an expression for the RKKY interaction mediated by surface states, considering the effect of anisotropy in the Fermi edge. Our analysis is based on a stationary phase approximation. The main contribution to the interaction comes from electrons whose Fermi velocity vF is parallel to the vector R connecting the interacting adatoms; we show that, in general, the corresponding Fermi wave vector kF is not parallel to R. The interaction is oscillatory; the amplitude and wavelength of oscillations have angular dependence arising from the anisotropy of the surface-state band structure. The wavelength, in particular, is determined by the projection of this kF (corresponding to vF) onto the direction of R. Our analysis is easily generalized to other systems. For Ag on Pt(111), our results indicate that the RKKY interaction between pairs of adatoms should be nearly isotropic and so cannot account for the anisotropy found in the studies motivating our work. However, for metals with surface-state dispersions similar to Be(101¯0), we show that the RKKY interaction should have considerable anisotropy.

Multiple relaxations of the cluster surface diffusion in a homoepitaxial SrTiO3 layer

NASA Astrophysics Data System (ADS)

Woo, Chang-Su; Chu, Kanghyun; Song, Jong-Hyun; Yang, Chan-Ho

2018-03-01

We examine the surface diffusion process of adatomic clusters on a (001)-oriented SrTiO3 single crystal using reflection high energy electron diffraction (RHEED). We find that the recovery curve of the RHEED intensity acquired after a homoepitaxial half-layer growth can be accurately fit into a double exponential function, indicating the existence of two dominant relaxation mechanisms. The characteristic relaxation times at selected growth temperatures are investigated to determine the diffusion activation barriers of 0.67 eV and 0.91 eV, respectively. The Monte Carlo simulation of the cluster hopping model suggests that the decrease in the number of dimeric and trimeric clusters during surface diffusion is the origin of the observed relaxation phenomena.

Minority carrier diffusion lengths and absorption coefficients in silicon sheet material

NASA Technical Reports Server (NTRS)

Dumas, K. A.; Swimm, R. T.

1980-01-01

Most of the methods which have been developed for the measurement of the minority carrier diffusion length of silicon wafers require that the material have either a Schottky or an ohmic contact. The surface photovoltage (SPV) technique is an exception. The SPV technique could, therefore, become a valuable diagnostic tool in connection with current efforts to develop low-cost processes for the production of solar cells. The technique depends on a knowledge of the optical absorption coefficient. The considered investigation is concerned with a reevaluation of the absorption coefficient as a function of silicon processing. A comparison of absorption coefficient values showed these values to be relatively consistent from sample to sample, and independent of the sample growth method.

Derivation of effective fission gas diffusivities in UO2 from lower length scale simulations and implementation of fission gas diffusion models in BISON

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersson, Anders David Ragnar; Pastore, Giovanni; Liu, Xiang-Yang

2014-11-07

This report summarizes the development of new fission gas diffusion models from lower length scale simulations and assessment of these models in terms of annealing experiments and fission gas release simulations using the BISON fuel performance code. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations, continuum models for diffusion of xenon (Xe) in UO 2 were derived for both intrinsic conditions and under irradiation. The importance of the large X eU3O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequencemore » of its high mobility and stability. These models were implemented in the MARMOT phase field code, which is used to calculate effective Xe diffusivities for various irradiation conditions. The effective diffusivities were used in BISON to calculate fission gas release for a number of test cases. The results are assessed against experimental data and future directions for research are outlined based on the conclusions.« less

Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO 2 surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weck, Philippe F.; Kim, Eunja; Biedermann, Grant W.

2015-04-21

In this study, the interaction of Cs adatoms with mono- or bi-layered graphene (MLG and BLG), either free-standing or on a SiO 2 substrate, was investigated using density functional theory. The most stable adsorption sites for Cs are found to be hollow sites on both graphene sheets and graphene-veiled SiO 2(0001). In addition, larger dipole moments are created when a MLG-veiled SiO 2(0001) substrate is used for adsorption of Cs atoms compared to the adsorption on free-standing MLG, due to charge transfer occurring between the MLG and the SiO 2 substrate. For the adsorption of Cs on BLG-veiled SiO 2(0001)more » substrate, these differences are smoothed out and the binding energies corresponding to different sites are nearly degenerate; smaller dipole moments created by the Cs adatoms on BLG compared to MLG are also predicted.« less

Antibonding ground state of adatom molecules in bulk Dirac semimetals

NASA Astrophysics Data System (ADS)

Marques, Y.; Obispo, A. E.; Ricco, L. S.; de Souza, M.; Shelykh, I. A.; Seridonio, A. C.

2017-07-01

The ground state of the diatomic molecules in nature is inevitably bonding, and its first excited state is antibonding. We demonstrate theoretically that, for a pair of distant adatoms placed buried in three-dimensional-Dirac semimetals, this natural order of the states can be reversed and an antibonding ground state occurs at the lowest energy of the so-called bound states in the continuum. We propose an experimental protocol with the use of a scanning tunneling microscope tip to visualize the topographic map of the local density of states on the surface of the system to reveal the emerging physics.

Diffusion length of positrons and positronium investigated using a positronbeam with longitudinal geometry

NASA Astrophysics Data System (ADS)

van Petegem, S.; Dauwe, C.; van Hoecke, T.; de Baerdemaeker, J.; Segers, D.

2004-09-01

Positronium emission from single crystalline Al2O3 , MgO and vitreous a-SiO2 surfaces was studied as a function of the positron implantation energy E by means of Doppler broadening spectroscopy and Compton-to-peak ratio analysis. When the Ge-detector is in-line with the positron beam, the emission of para-positronium yields a red-shifted fly-away peak with intensity IpPse . An analysis of IpPse versus E for Al2O3 and MgO where no Ps is formed in the bulk (fPs=0) results in positron diffusion lengths L+(Al2O3)=(18±1)nm and L+(MgO)=(14±1)nm , and efficiencies for the emission of Ps by picking up of a surface electron of fpu(Al2O3)=(0.28±0.2) and fpu(MgO)=(0.24±0.2) . For a-SiO2 the bulk Ps fraction is fPs(a-SiO2)=(0.72±0.01) , fpu(a-SiO2)=(0.12±0.01) and the diffusion lengths of positrons, para-positronium and ortho-positronium are L+(SiO2)=(8±2)nm , LpPs(SiO2)=(14.5±2)nm and LoPs(SiO2)=(11±2)=nm . Depending on the specimen-detector geometry the emission of Ps at low implantation energy may cause either an increase or a decrease of the width of the annihilation line shape at low implantation energies.

Antiferromagnetic Spin Coupling between Rare Earth Adatoms and Iron Islands Probed by Spin-Polarized Tunneling

PubMed Central

Coffey, David; Diez-Ferrer, José Luis; Serrate, David; Ciria, Miguel; Fuente, César de la; Arnaudas, José Ignacio

2015-01-01

High-density magnetic storage or quantum computing could be achieved using small magnets with large magnetic anisotropy, a requirement that rare-earth iron alloys fulfill in bulk. This compelling property demands a thorough investigation of the magnetism in low dimensional rare-earth iron structures. Here, we report on the magnetic coupling between 4f single atoms and a 3d magnetic nanoisland. Thulium and lutetium adatoms deposited on iron monolayer islands pseudomorphically grown on W(110) have been investigated at low temperature with scanning tunneling microscopy and spectroscopy. The spin-polarized current indicates that both kind of adatoms have in-plane magnetic moments, which couple antiferromagnetically with their underlying iron islands. Our first-principles calculations explain the observed behavior, predicting an antiparallel coupling of the induced 5d electrons magnetic moment of the lanthanides with the 3d magnetic moment of iron, as well as their in-plane orientation, and pointing to a non-contribution of 4f electrons to the spin-polarized tunneling processes in rare earths. PMID:26333417

Infinite coherence time of edge spins in finite-length chains

NASA Astrophysics Data System (ADS)

Maceira, Ivo A.; Mila, Frédéric

2018-02-01

Motivated by the recent observation that exponentially long coherence times can be achieved for edge spins in models with strong zero modes, we study the impact of level crossings in finite-length spin chains on the dynamics of the edge spins. Focusing on the X Y spin-1 /2 chain with a transverse or longitudinal magnetic field, two models relevant to understanding recent experimental results on cobalt adatoms, we show that the edge spins can remain coherent for an infinite time even for a finite-length chain if the magnetic field is tuned to a value at which there is a level crossing. Furthermore, we show that the edge spins remain coherent for any initial state for the integrable case of a transverse field because all states have level crossings at the same value of the field, while the coherence time is increasingly large for lower temperatures in the case of a longitudinal field, which is nonintegrable.

Relating adatom emission to improved durability of Pt-Pd diesel oxidation catalysts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johns, Tyne Richele; Goeke, Ronald S.; Ashbacher, Valerie

Sintering of nanoparticles is an important contributor to loss of activity in heterogeneous catalysts, such as those used for controlling harmful emissions from automobiles. But mechanistic details, such as the rates of atom emission or the nature of the mobile species, remain poorly understood. Herein we report a novel approach that allows direct measurement of atom emission from nanoparticles. We use model catalyst samples and a novel reactor that allows the same region of the sample to be observed after short-term heat treatments (seconds) under conditions relevant to diesel oxidation catalysts (DOCs). Monometallic Pd is very stable and does notmore » sinter when heated in air (T ≤ 800 °C). Pt sinters readily in air, and at high temperatures (≥800 °C) mobile Pt species emitted to the vapor phase cause the formation of large, faceted particles. In Pt–Pd nanoparticles, Pd slows the rate of emission of atoms to the vapor phase due to the formation of an alloy. However, the role of Pd in Pt DOCs in air is quite complex: at low temperatures, Pt enhances the rate of Pd sintering (which otherwise would be stable as an oxide), while at higher temperature Pd helps to slow the rate of Pt sintering. DFT calculations show that the barrier for atom emission to the vapor phase is much greater than the barrier for emitting atoms to the support. Thus, vapor-phase transport becomes significant only at high temperatures while diffusion of adatoms on the support dominates at lower temperatures.« less

Relating adatom emission to improved durability of Pt-Pd diesel oxidation catalysts

DOE PAGES

Johns, Tyne Richele; Goeke, Ronald S.; Ashbacher, Valerie; ...

2015-06-05

Sintering of nanoparticles is an important contributor to loss of activity in heterogeneous catalysts, such as those used for controlling harmful emissions from automobiles. But mechanistic details, such as the rates of atom emission or the nature of the mobile species, remain poorly understood. Herein we report a novel approach that allows direct measurement of atom emission from nanoparticles. We use model catalyst samples and a novel reactor that allows the same region of the sample to be observed after short-term heat treatments (seconds) under conditions relevant to diesel oxidation catalysts (DOCs). Monometallic Pd is very stable and does notmore » sinter when heated in air (T ≤ 800 °C). Pt sinters readily in air, and at high temperatures (≥800 °C) mobile Pt species emitted to the vapor phase cause the formation of large, faceted particles. In Pt–Pd nanoparticles, Pd slows the rate of emission of atoms to the vapor phase due to the formation of an alloy. However, the role of Pd in Pt DOCs in air is quite complex: at low temperatures, Pt enhances the rate of Pd sintering (which otherwise would be stable as an oxide), while at higher temperature Pd helps to slow the rate of Pt sintering. DFT calculations show that the barrier for atom emission to the vapor phase is much greater than the barrier for emitting atoms to the support. Thus, vapor-phase transport becomes significant only at high temperatures while diffusion of adatoms on the support dominates at lower temperatures.« less

Interfacial diffusion aided deformation during nanoindentation

DOE PAGES

Samanta, Amit; E., Weinan

2015-07-06

Nanoindentation is commonly used to quantify the mechanical response of material surfaces. Despite its widespread use, a detailed understanding of the deformation mechanisms responsible for plasticity during these experiments has remained elusive. Nanoindentation measurements often show stress values close to a material’s ideal strength which suggests that dislocation nucleation and subsequent dislocation activity dominates the deformation. However, low strain-rate exponents and small activation volumes have also been reported which indicates high temperature sensitivity of the deformation processes. Using an order parameter aided temperature accelerated sampling technique called adiabatic free energy dynamics [J. B. Abrams and M. E. Tuckerman, J. Phys.more » Chem. B, 112, 15742 (2008)], and molecular dynamics we have probed the diffusive mode of deformation during nanoindentation. Localized processes such as surface vacancy and ad-atom pair formation, vacancy diffusion are found to play an important role during indentation. Furthermore, our analysis suggests a change in the dominant deformation mode from dislocation mediated plasticity to diffusional flow at high temperatures, slow indentation rates and small indenter tip radii.« less

Tracking the Effect of Adatom Electronegativity on Systematically Modified AlGaN/GaN Schottky Interfaces.

PubMed

Reiner, Maria; Pietschnig, Rudolf; Ostermaier, Clemens

2015-10-21

The influence of surface modifications on the Schottky barrier height for gallium nitride semiconductor devices is frequently underestimated or neglected in investigations thereof. We show that a strong dependency of Schottky barrier heights for nickel/aluminum-gallium nitride (0001) contacts on the surface terminations exists: a linear correlation of increasing barrier height with increasing electronegativity of superficial adatoms is observed. The negatively charged adatoms compete with the present nitrogen over the available gallium (or aluminum) orbital to form an electrically improved surface termination. The resulting modification of the surface dipoles and hence polarization of the surface termination causes observed band bending. Our findings suggest that the greatest Schottky barrier heights are achieved by increasing the concentration of the most polarized fluorine-gallium (-aluminum) bonds at the surface. An increase in barrier height from 0.7 to 1.1 eV after a 15% fluorine termination is obtained with ideality factors of 1.10 ± 0.05. The presence of surface dipoles that are changing the surface energy is proven by the sessile drop method as the electronegativity difference and polarization influences the contact angle. The extracted decrease in the Lifshitz-van-der-Waals component from 48.8 to 40.4 mJ/m(2) with increasing electronegativity and concentration of surface adatoms confirms the presence of increasing surface dipoles: as the polarizability of equally charged anions decreases with increasing electronegativity, the diiodomethane contact angles increase significantly from 14° up to 39° after the 15% fluorine termination. Therefore, a linear correlation between increasing anion electronegativity of the (Al)GaN termination and total surface energy within a 95% confidence interval is obtained. Furthermore, our results reveal a generally strong Lewis basicity of (Al)GaN surfaces explaining the high chemical inertness of the surfaces.

Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial and heteroepitaxial n-GaN [Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial n-GaN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, K. C.; Armstrong, Andrew M.; Allerman, Andrew A.

Here, inherent advantages of wide bandgap materials make GaN-based devices attractive for power electronics and applications in radiation environments. Recent advances in the availability of wafer-scale, bulk GaN substrates have enabled the production of high quality, low defect density GaN devices, but fundamental studies of carrier transport and radiation hardness in such devices are lacking. Here, we report measurements of the hole diffusion length in low threading dislocation density (TDD), homoepitaxial n-GaN, and high TDD heteroepitaxial n-GaN Schottky diodes before and after irradiation with 2.5 MeV protons at fluences of 4–6 × 10 13 protons/cm 2. We also characterize themore » specimens before and after irradiation using electron beam-induced-current (EBIC) imaging, cathodoluminescence, deep level optical spectroscopy (DLOS), steady-state photocapacitance, and lighted capacitance-voltage (LCV) techniques. We observe a substantial reduction in the hole diffusion length following irradiation (50%–55%) and the introduction of electrically active defects which could be attributed to gallium vacancies and associated complexes (V Ga-related), carbon impurities (C-related), and gallium interstitials (Ga i). EBIC imaging suggests long-range migration and clustering of radiation-induced point defects over distances of ~500 nm, which suggests mobile Ga i. Following irradiation, DLOS and LCV reveal the introduction of a prominent optical energy level at 1.9 eV below the conduction band edge, consistent with the introduction of Ga i.« less

Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial and heteroepitaxial n-GaN [Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial n-GaN

DOE PAGES

Collins, K. C.; Armstrong, Andrew M.; Allerman, Andrew A.; ...

2017-12-21

Here, inherent advantages of wide bandgap materials make GaN-based devices attractive for power electronics and applications in radiation environments. Recent advances in the availability of wafer-scale, bulk GaN substrates have enabled the production of high quality, low defect density GaN devices, but fundamental studies of carrier transport and radiation hardness in such devices are lacking. Here, we report measurements of the hole diffusion length in low threading dislocation density (TDD), homoepitaxial n-GaN, and high TDD heteroepitaxial n-GaN Schottky diodes before and after irradiation with 2.5 MeV protons at fluences of 4–6 × 10 13 protons/cm 2. We also characterize themore » specimens before and after irradiation using electron beam-induced-current (EBIC) imaging, cathodoluminescence, deep level optical spectroscopy (DLOS), steady-state photocapacitance, and lighted capacitance-voltage (LCV) techniques. We observe a substantial reduction in the hole diffusion length following irradiation (50%–55%) and the introduction of electrically active defects which could be attributed to gallium vacancies and associated complexes (V Ga-related), carbon impurities (C-related), and gallium interstitials (Ga i). EBIC imaging suggests long-range migration and clustering of radiation-induced point defects over distances of ~500 nm, which suggests mobile Ga i. Following irradiation, DLOS and LCV reveal the introduction of a prominent optical energy level at 1.9 eV below the conduction band edge, consistent with the introduction of Ga i.« less

Halogen-Adatom Mediated Phase Transition of Two-Dimensional Molecular Self-Assembly on a Metal Surface.

PubMed

Niu, Tianchao; Wu, Jinge; Ling, Faling; Jin, Shuo; Lu, Guanghong; Zhou, Miao

2018-01-09

Construction of tunable and robust two-dimensional (2D) molecular arrays with desirable lattices and functionalities over a macroscopic scale relies on spontaneous and reversible noncovalent interactions between suitable molecules as building blocks. Halogen bonding, with active tunability of direction, strength, and length, is ideal for tailoring supramolecular structures. Herein, by combining low-temperature scanning tunneling microscopy and systematic first-principles calculations, we demonstrate novel halogen bonding involving single halogen atoms and phase engineering in 2D molecular self-assembly. On the Au(111) surface, we observed catalyzed dehalogenation of hexabromobenzene (HBB) molecules, during which negatively charged bromine adatoms (Br δ- ) were generated and participated in assembly via unique C-Br δ+ ···Br δ- interaction, drastically different from HBB assembly on a chemically inert graphene substrate. We successfully mapped out different phases of the assembled superstructure, including densely packed hexagonal, tetragonal, dimer chain, and expanded hexagonal lattices at room temperature, 60 °C, 90 °C, and 110 °C, respectively, and the critical role of Br δ- in regulating lattice characteristics was highlighted. Our results show promise for manipulating the interplay between noncovalent interactions and catalytic reactions for future development of molecular nanoelectronics and 2D crystal engineering.

Diffusion length measurements in bulk and epitaxially grown 3-5 semiconductors using charge collection microscopy

NASA Technical Reports Server (NTRS)

Leon, R. P.

1987-01-01

Diffusion lengths and surface recombination velocities were measured in GaAs diodes and InP finished solar cells. The basic techniques used was charge collection microscopy also known as electron beam induced current (EBIC). The normalized currents and distances from the pn junction were read directly from the calibrated curves obtained while using the line scan mode in an SEM. These values were then equated to integral and infinite series expressions resulting from the solution of the diffusion equation with both extended generation and point generation functions. This expands previous work by examining both thin and thick samples. The surface recombination velocity was either treated as an unknown in a system of two equations, or measured directly using low e(-) beam accelerating voltages. These techniques give accurate results by accounting for the effects of surface recombination and the finite size of the generation volume.

Realization of anomalous multiferroicity in free-standing graphene with magnetic adatoms

NASA Astrophysics Data System (ADS)

Marques, Y.; Ricco, L. S.; Dessotti, F. A.; Machado, R. S.; Shelykh, I. A.; de Souza, M.; Seridonio, A. C.

2016-11-01

It is generally believed that free-standing graphene does not demonstrate any ferroic properties. In the present work we revise this statement and show that a single graphene sheet with a pair of magnetic adatoms can be driven into ferroelectric (FE) and multiferroic (MF) phases by tuning the Dirac cones slope. The transition into the FE phase occurs gradually, but an anomalous MF phase appears abruptly by means of a quantum phase transition. Our findings suggest that such features should exist in graphene recently investigated by scanning tunneling microscopy [H. González-Herrero et al., Science 352, 437 (2016), 10.1126/science.aad8038].

Measurement of the minority carrier diffusion length and edge surface-recombination velocity in InP

NASA Technical Reports Server (NTRS)

Bailey, Sheila G.; Hakimzadeh, Roshanak

1993-01-01

A scanning electron microscope (SEM) was used to measure the electron (minority carrier) diffusion length (L(sub n)) and the edge surface-recombination velocity (V(sub s)) in zinc-doped Czochralski-grown InP wafers. Electron-beam-induced current (EBIC) profiles were obtained in specimens containing a Schottky barrier perpendicular to the scanned (edge) surface. An independent technique was used to measure V(sub s), and these values were used in a theoretical expression for normalized EBIC. A fit of the experimental data with this expression enabled us to determine L(sub n).

Record Charge Carrier Diffusion Length in Colloidal Quantum Dot Solids via Mutual Dot-To-Dot Surface Passivation.

PubMed

Carey, Graham H; Levina, Larissa; Comin, Riccardo; Voznyy, Oleksandr; Sargent, Edward H

2015-06-03

Through a combination of chemical and mutual dot-to-dot surface passivation, high-quality colloidal quantum dot solids are fabricated. The joint passivation techniques lead to a record diffusion length for colloidal quantum dots of 230 ± 20 nm. The technique is applied to create thick photovoltaic devices that exhibit high current density without losing fill factor. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Diffusion on Cu surfaces

NASA Technical Reports Server (NTRS)

Karimi, Majid

1993-01-01

Understanding surface diffusion is essential in understanding surface phenomena, such as crystal growth, thin film growth, corrosion, physisorption, and chemisorption. Because of its importance, various experimental and theoretical efforts have been directed to understand this phenomena. The Field Ion Microscope (FIM) has been the major experimental tool for studying surface diffusion. FIM have been employed by various research groups to study surface diffusion of adatoms. Because of limitations of the FIM, such studies are only limited to a few surfaces: nickel, platinum, aluminum, iridium, tungsten, and rhodium. From the theoretical standpoint, various atomistic simulations are performed to study surface diffusion. In most of these calculations the Embedded Atom Method (EAM) along with the molecular static (MS) simulation are utilized. The EAM is a semi-empirical approach for modeling the interatomic interactions. The MS simulation is a technique for minimizing the total energy of a system of particles with respect to the positions of its particles. One of the objectives of this work is to develop the EAM functions for Cu and use them in conjunction with the molecular static (MS) simulation to study diffusion of a Cu atom on a perfect as well as stepped Cu(100) surfaces. This will provide a test of the validity of the EAM functions on Cu(100) surface and near the stepped environments. In particular, we construct a terrace-ledge-kink (TLK) model and calculate the migration energies of an atom on a terrace, near a ledge site, near a kink site, and going over a descending step. We have also calculated formation energies of an atom on the bare surface, a vacancy in the surface, a stepped surface, and a stepped-kink surface. Our results are compared with the available experimental and theoretical results.

Three-stage nucleation and growth of Ge self-assembled quantum dots grown on partially relaxed SiGe buffer layers

NASA Astrophysics Data System (ADS)

Kim, H. J.; Zhao, Z. M.; Xie, Y. H.

2003-11-01

Three-stage nucleation and growth of Ge self-assembled quantum dots (SAQDs) on a relaxed SiGe buffer layer has been studied. Plastic relaxation of the SiGe buffer layer is associated with a network of buried 60° dislocations leading to an undulating strain field. As a result, the surface possesses three different types of sites for the nucleation and growth of Ge SAQDs: over the intersection of two perpendicular buried dislocations, over a single dislocation line, and in the region beyond one diffusion length away from any dislocation. Ge SAQDs are observed to nucleate exclusively over the dislocation intersections first, followed by over single dislocation lines, and finally in the region far away from dislocations. By increasing the Ge coverage at a slow rate, the prenucleation stage at the various sites is observed. It appears that the varying strain field has a significant effect on both the diffusion of Ge adatoms before SAQD nucleation, as well as the shape evolution of the SAQDs after they form. Moreover, two distinctly different self-assembly mechanisms are observed at different sites. There exist denuded zones free of Ge SAQDs adjacent to dislocation lines. The width of the denuded zone can be used to make direct determination of the Ge adatom diffusion lengths. The partially relaxed substrate provides a useful experimental vehicle for the in-depth understanding of the formation mechanism of SAQDs grown epitaxially in the Stranski-Krastanov growth mode.

Comparison of Three E-Beam Techniques for Electric Field Imaging and Carrier Diffusion Length Measurement on the Same Nanowires.

PubMed

Donatini, F; de Luna Bugallo, Andres; Tchoulfian, Pierre; Chicot, Gauthier; Sartel, Corinne; Sallet, Vincent; Pernot, Julien

2016-05-11

Whereas nanowire (NW)-based devices offer numerous advantages compared to bulk ones, their performances are frequently limited by an incomplete understanding of their properties where surface effect should be carefully considered. Here, we demonstrate the ability to spatially map the electric field and determine the exciton diffusion length in NW by using an electron beam as the single excitation source. This approach is performed on numerous single ZnO NW Schottky diodes whose NW radius vary from 42.5 to 175 nm. The dominant impact of the surface on the NW properties is revealed through the comparison of three different physical quantities recorded on the same NW: electron-beam induced current, cathodoluminescence, and secondary electron signal. Indeed, the space charge region near the Schottky contact exhibits an unusual linear variation with reverse bias whatever the NW radius. On the contrary, the exciton diffusion length is shown to be controlled by the NW radius through surface recombination. This systematic comparison performed on a single ZnO NW demonstrates the power of these complementary techniques in understanding NW properties.

Extraction of minority carrier diffusion length of MWIR Type-II superlattice nBp detector

NASA Astrophysics Data System (ADS)

Taghipour, Zahra; Kazemi, Alireza; Myers, Stephen; Wijewarnasuriya, Priyalal; Mathews, Sen; Steenbergen, Elizabeth H.; Morath, Christian; Cowan, Vincent M.; Ariyawansa, Gamini; Scheihing, John; Krishna, Sanjay

2017-08-01

We present a model for the spectral external quantum efficiency (EQE) to extract the minority carrier diffusion length (Ln) of a unipolar nBp InAs/GaSb Type-II superlattice (T2SL) mid-wave infrared (MWIR) detector. The detector consists of a 4 μm thick p-doped 10ML InAs/10ML GaSb SL absorber with a 50% cut-off wavelength of 5 μm at 80 K and zero bias. The n-type doped InAs/AlSb SL barrier in the structure was included to reduce the GR dark current. By fitting the experimentally measured EQE data to the theoretically calculated QE based on the solution of the drift-diffusion equation, the p-type absorber was found the have Ln = 10 +/- 0.5 μm at 80K, and Ln = 12 +/- 0.5 μm at 120K and 150K. We performed the absorption coefficient measurement at different temperatures of interest. Also, we estimated the reduced background concentration and the built-in potential by utilizing a capacitance-voltage measurement technique. We used time-resolved-photoluminescence (TRPL) to determine the lifetime at 80K. With the result of the model and the lifetime measurement, we calculated the diffusion coefficient and the mobility in the T2SL detector at various temperatures. Also, we studied the behavior of different dark current mechanisms by fitting the experimentally measured and simulated dark current density under different operating temperatures and biases.

Reaction limited aggregation in surfactant-mediated epitaxy

NASA Astrophysics Data System (ADS)

Wu, Jing; Liu, Bang-Gui; Zhang, Zhenyu; Wang, E. G.

2000-05-01

A theoretical model for reaction limited aggregation (RLA) is introduced to study the effect of a monolayer of surfactant on the formation of two-dimensional islands in heteroepitaxial and homoepitaxial growth. In this model the basic atomic processes are considered as follows. A stable island consists of the adatoms that have exchanged positions with the surfactant atoms beneath them. Movable active adatoms may (a) diffuse on the surfactant terrace, (b) exchange positions with the surfactant atoms beneath them and become island seeds (seed exchange), or (c) stick to stable islands and become stuck but still active adatoms. The rate-limiting step for the formation of a stable island is the seed exchange. Furthermore, a stuck but still active adatom must overcome a sizable potential-energy barrier to exchange positions with the surfactant atom beneath it and become a member of the stable island (aided exchange). The seed exchange process can occur with an adatom or collectively with an addimer. In the case of dimer exchange, the diffusing adatoms on the surfactant terrace can meet and (after exchanging) form stable dimers, which can then become island seeds. Systematic kinetic Monte Carlo simulations and rate-equation analysis of the model are carried out. The key finding of these simulations is that a counterintuitive fractal-to-compact island shape transition can be induced either by increasing deposition flux or by decreasing growth temperature. This major qualitative conclusion is valid for both the monomer and the dimer seed exchanges and for two different substrate lattices (square and triangular, respectively), although there are some quantitative differences in the flux and temperature dependence of the island density. The shape transition observed is contrary to the prediction of the classic diffusion-limited aggregation (DLA) theory, but in excellent qualitative agreement with recent experiments. In rationalizing the main finding, it is crucial to realize

Effects of Surface Structure and of Embedded-Atom Pair Functionals on Adatom Diffusion on FCC Metallic Surfaces

DTIC Science & Technology

1992-11-01

total-energy calculations that this complex mechanism for diffusion can be invoked for surface self-diffusion on the (100) surface ( Kellog and...Woodland Hills, CA 91364 National Science Foundation 3 SRI International ATIN: A.B. Harvey ATIN: G. Smith Washington, DC 20550 D. Crosley D. Golden...Aeronautics and Astronautics ATTN: H. Krier ATfN: J.R. Osborn 144MEB, 1206 W. Green St. Grissom Hall Urbana, IL 61801 West Lafayette, IN 47906 The Johns

Oxidation mechanism of formic acid on the bismuth adatom-modified Pt(111) surface.

PubMed

Perales-Rondón, Juan Victor; Ferre-Vilaplana, Adolfo; Feliu, Juan M; Herrero, Enrique

2014-09-24

In order to improve catalytic processes, elucidation of reaction mechanisms is essential. Here, supported by a combination of experimental and computational results, the oxidation mechanism of formic acid on Pt(111) electrodes modified by the incorporation of bismuth adatoms is revealed. In the proposed model, formic acid is first physisorbed on bismuth and then deprotonated and chemisorbed in formate form, also on bismuth, from which configuration the C-H bond is cleaved, on a neighbor Pt site, yielding CO2. It was found computationally that the activation energy for the C-H bond cleavage step is negligible, which was also verified experimentally.

Determination of critical diameters for intrinsic carrier diffusion-length of GaN nanorods with cryo-scanning near-field optical microscopy

PubMed Central

Chen, Y. T.; Karlsson, K. F.; Birch, J.; Holtz, P. O.

2016-01-01

Direct measurements of carrier diffusion in GaN nanorods with a designed InGaN/GaN layer-in-a-wire structure by scanning near-field optical microscopy (SNOM) were performed at liquid-helium temperatures of 10 K. Without an applied voltage, intrinsic diffusion lengths of photo-excited carriers were measured as the diameters of the nanorods differ from 50 to 800 nm. The critical diameter of nanorods for carrier diffusion is concluded as 170 nm with a statistical approach. Photoluminescence spectra were acquired for different positions of the SNOM tip on the nanorod, corresponding to the origins of the well-defined luminescence peaks, each being related to recombination-centers. The phenomenon originated from surface oxide by direct comparison of two nanorods with similar diameters in a single map has been observed and investigated. PMID:26876009

Excitation-dependent carrier lifetime and diffusion length in bulk CdTe determined by time-resolved optical pump-probe techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ščajev, Patrik; Miasojedovas, Saulius; Mekys, Algirdas

We applied time-resolved pump-probe spectroscopy based on free carrier absorption and light diffraction on a transient grating for direct measurements of the carrier lifetime and diffusion coefficient D in high-resistivity single crystal CdTe (codoped with In and Er). The bulk carrier lifetime t decreased from 670 +/-50 ns to 60 +/- 10 ns with increase of excess carrier density N from 10 16 to 5 x 10 18cm -3 due to the excitation-dependent radiative recombination rate. In this N range, the carrier diffusion length dropped from 14 um to 6 um due to lifetime decrease. Modeling of in-depth (axial) andmore » in-plane (lateral) carrier diffusion provided the value of surface recombination velocity S = 6 x 10 5 cm/s for the untreated surface. At even higher excitations, in the 10 19-3 x 10 20 cm -3 density range, D increase from 5 to 20 cm^2/s due to carrier degeneracy was observed.« less

Excitation-dependent carrier lifetime and diffusion length in bulk CdTe determined by time-resolved optical pump-probe techniques

DOE PAGES

Ščajev, Patrik; Miasojedovas, Saulius; Mekys, Algirdas; ...

2018-01-14

We applied time-resolved pump-probe spectroscopy based on free carrier absorption and light diffraction on a transient grating for direct measurements of the carrier lifetime and diffusion coefficient D in high-resistivity single crystal CdTe (codoped with In and Er). The bulk carrier lifetime t decreased from 670 +/-50 ns to 60 +/- 10 ns with increase of excess carrier density N from 10 16 to 5 x 10 18cm -3 due to the excitation-dependent radiative recombination rate. In this N range, the carrier diffusion length dropped from 14 um to 6 um due to lifetime decrease. Modeling of in-depth (axial) andmore » in-plane (lateral) carrier diffusion provided the value of surface recombination velocity S = 6 x 10 5 cm/s for the untreated surface. At even higher excitations, in the 10 19-3 x 10 20 cm -3 density range, D increase from 5 to 20 cm^2/s due to carrier degeneracy was observed.« less

Excitation-dependent carrier lifetime and diffusion length in bulk CdTe determined by time-resolved optical pump-probe techniques

NASA Astrophysics Data System (ADS)

Ščajev, Patrik; Miasojedovas, Saulius; Mekys, Algirdas; Kuciauskas, Darius; Lynn, Kelvin G.; Swain, Santosh K.; JarašiÅ«nas, Kestutis

2018-01-01

We applied time-resolved pump-probe spectroscopy based on free carrier absorption and light diffraction on a transient grating for direct measurements of the carrier lifetime and diffusion coefficient D in high-resistivity single crystal CdTe (codoped with In and Er). The bulk carrier lifetime τ decreased from 670 ± 50 ns to 60 ± 10 ns with increase of excess carrier density N from 1016 to 5 × 1018 cm-3 due to the excitation-dependent radiative recombination rate. In this N range, the carrier diffusion length dropped from 14 μm to 6 μm due to lifetime decrease. Modeling of in-depth (axial) and in-plane (lateral) carrier diffusion provided the value of surface recombination velocity S = 6 × 105 cm/s for the untreated surface. At even higher excitations, in the 1019-3 × 1020 cm-3 density range, D increase from 5 to 20 cm2/s due to carrier degeneracy was observed.

PbCl2-tuned inorganic cubic CsPbBr3(Cl) perovskite solar cells with enhanced electron lifetime, diffusion length and photovoltaic performance

NASA Astrophysics Data System (ADS)

Li, Bo; Zhang, Yanan; Zhang, Luyuan; Yin, Longwei

2017-08-01

Inorganic CsPbBr3 perovskite is arousing great interest following after organic-inorganic hybrid halide perovskites, and is found as a good candidate for photovoltaic devices for its prominent photoelectric property and stability. Herein, we for the first time report on PbCl2-tuned inorganic Cl-doped CsPbBr3(Cl) perovskite solar cells with adjustable crystal structure and Cl doping for enhanced carrier lifetime, extraction rate and photovoltaic performance. The effect of PbCl2 on the morphologies, structures, optical, and photovoltaic performance of CsPbBr3 perovskite solar cells is investigated systemically. Compared with orthorhombic CsPbBr3, cubic CsPbBr3 demonstrates a significant improvement for electron lifetime (from 6.7 ns to 12.3 ns) and diffusion length (from 69 nm to 197 nm), as well as the enhanced electron extraction rate from CsPbBr3 to TiO2. More importantly, Cl doping benefits the further enhancement of carrier lifetime (14.3 ns) and diffusion length (208 nm). The Cl doped cubic CsPbBr3(Cl) perovskite solar cell exhibits a Jsc of 8.47 mA cm-2 and a PCE of 6.21%, superior to that of pure orthorhombic CsPbBr3 (6.22 mA cm-2 and 3.78%). The improvement of photovoltaic performance can be attributed to enhanced carrier lifetime, diffusion length and extraction rates, as well as suppressed nonradiative recombination.

Determination of carrier lifetime and diffusion length in Al-doped 4H-SiC epilayers by time-resolved optical techniques

NASA Astrophysics Data System (ADS)

Liaugaudas, Gediminas; Dargis, Donatas; Kwasnicki, Pawel; Arvinte, Roxana; Zielinski, Marcin; Jarašiūnas, Kęstutis

2015-01-01

A series of p-type 4H-SiC epilayers with aluminium concentration ranging from 2  ×  1016 to 8  ×  1019 cm-3 were investigated by time-resolved optical techniques in order to determine the effect of aluminium doping on high-injection carrier lifetime at room temperature and the diffusion coefficient at different injections (from ≈3  ×  1018 to ≈5  ×  1019 cm-3) and temperatures (from 78 to 730 K). We find that the defect limited carrier lifetime τSRH decreases from 20 ns in the low-doped samples down to ≈0.6 ns in the heavily doped epilayers. Accordingly, the ambipolar diffusion coefficient decreases from Da = 3.5 cm2 s-1 down to ≈0.6 cm2 s-1, corresponding to the hole mobility of µh = 70 cm2 Vs-1 and 12 cm2 Vs-1, respectively. In the highly doped epilayers, the injection-induced decrease of the diffusion coefficient, due to the transition from the minority carrier diffusion to the ambipolar diffusion, provided the electron diffusion coefficient of De ≈ 3 cm2 s-1. The Al-doping resulted in the gradual decrease of the ambipolar diffusion length, from LD = 2.7 µm down to LD = 0.25 µm in the epilayers with the lowest and highest aluminium concentrations.

Diffusion at the boundary between the film and substrate upon the electrocrystallization of zinc on a copper substrate

NASA Astrophysics Data System (ADS)

Shtapenko, E. Ph.; Zabludovsky, V. A.; Dudkina, V. V.

2015-03-01

In this paper, we present the results of experimental investigations of the diffusion layer formed at the film-substrate interface upon the electrodeposition of zinc films on a copper substrate. The investigations have shown that, in the transient layer, the deposited metal is diffused into the material of the substrate. The depth of the diffusion layer and, consequently, the concentrations of the incorporated zinc atoms depend strongly on the conditions of electrocrystallization, which vary from 1.5 μm when using direct current to 4 μm when using direct current in combination with laser-stimulated deposition (LSD). The X-ray diffraction investigations of the transient layer at the film-substrate interface have shown that, upon electrocrystallization using pulsed current in rigid regimes with the application of the LSD, a CuZn2 phase is formed in the diffusion layer. This indicates that the diffusion of zinc into copper occurs via two mechanisms, i.e., grainboundary and bulk. The obtained values of the coefficient of diffusion of zinc adatoms in polycrystalline copper are equal to 1.75 × 10-15 m2/s when using direct current and 1.74 × 10-13 m2/s when using LSD.

Role of impurities in determining the exciton diffusion length in organic semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Curtin, Ian J.; Holmes, Russell J.; Blaylock, D. Wayne

2016-04-18

The design and performance of organic photovoltaic cells is dictated, in part, by the magnitude of the exciton diffusion length (L{sub D}). Despite the importance of this parameter, there have been few investigations connecting L{sub D} and materials purity. Here, we investigate L{sub D} for the organic small molecule N,N′-bis(naphthalen-1-yl)-N,N′-bis(phenyl)-benzidine as native impurities are systematically removed from the material. Thin films deposited from the as-synthesized material yield a value for L{sub D}, as measured by photoluminescence quenching, of (3.9 ± 0.5) nm with a corresponding photoluminescence efficiency (η{sub PL}) of (25 ± 1)% and thin film purity of (97.1 ± 1.2)%, measured by high performance liquid chromatography.more » After purification by thermal gradient sublimation, the value of L{sub D} is increased to (4.7 ± 0.5) nm with a corresponding η{sub PL} of (33 ± 1)% and purity of (98.3 ± 0.8)%. Interestingly, a similar behavior is also observed as a function of the deposition boat temperature. Films deposited from the purified material at a high temperature give L{sub D} = (5.3 ± 0.8) nm with η{sub PL} = (37 ± 1)% for films with a purity of (99.0 ± 0.3)% purity. Using a model of diffusion by Förster energy transfer, the variation of L{sub D} with purity is predicted as a function of η{sub PL} and is in good agreement with measurements. The removal of impurities acts to decrease the non-radiative exciton decay rate and increase the radiative decay rate, leading to increases in both the diffusivity and exciton lifetime. The results of this work highlight the role of impurities in determining L{sub D}, while also providing insight into the degree of materials purification necessary to achieve optimized exciton transport.« less

Venus' superrotation, mixing length theory and eddy diffusion - A parametric study

NASA Technical Reports Server (NTRS)

Mayr, H. G.; Harris, I.; Schatten, K. H.; Stevens-Rayburn, D. R.; Chan, K. L.

1988-01-01

The concept of the Hadley mechanism is adopted to describe the axisymmetric circulation of the Venus atmosphere. It is shown that, for the atmosphere of a slowly rotating planet such as Venus, a form of the nonliner 'closure' (self-consistent solution) of the fluid dynamics system which constrains the magnitude of the eddy diffusion coefficients can be postulated. A nonlinear one-layer spectral model of the zonally symmetric circulation was then used to establish the relationship between the heat source, the meridional circulation, and the eddy diffusion coefficients, yielding large zonal velocities. Computer experiments indicated that proportional changes in the heat source and eddy diffusion coefficients do not significantly change the zonal velocities. It was also found that, for large eddy diffusion coefficients, the meridional velocity is virtually constant; below a threshold in the diffusion rate, the meridional velocity decreases; and, for large eddy diffusion and small heating rates, the zonal velocities decrease with decreasing planetary rotation rates.

Numerical insights into the early stages of nanoscale electrodeposition: nanocluster surface diffusion and aggregative growth.

PubMed

Mamme, Mesfin Haile; Köhn, Christoph; Deconinck, Johan; Ustarroz, Jon

2018-04-19

Fundamental understanding of the early stages of electrodeposition at the nanoscale is key to address the challenges in a wide range of applications. Despite having been studied for decades, a comprehensive understanding of the whole process is still out of reach. In this work, we introduce a novel modelling approach that couples a finite element method (FEM) with a random walk algorithm, to study the early stages of nanocluster formation, aggregation and growth, during electrochemical deposition. This approach takes into account not only electrochemical kinetics and transport of active species, but also the surface diffusion and aggregation of adatoms and small nanoclusters. The simulation results reveal that the relative surface mobility of the nanoclusters compared to that of the adatoms plays a crucial role in the early growth stages. The number of clusters, their size and their size dispersion are influenced more significantly by nanocluster mobility than by the applied overpotential itself. Increasing the overpotential results in shorter induction times and leads to aggregation prevalence at shorter times. A higher mobility results in longer induction times, a delayed transition from nucleation to aggregation prevalence, and as a consequence, a larger surface coverage of smaller clusters with a smaller size dispersion. As a consequence, it is shown that a classical first-order nucleation kinetics equation cannot describe the evolution of the number of clusters with time, N(t), in potentiostatic electrodeposition. Instead, a more accurate representation of N(t) is provided. We show that an evaluation of N(t), which neglects the effect of nanocluster mobility and aggregation, can induce errors of several orders of magnitude in the determination of nucleation rate constants. These findings are extremely important towards evaluating the elementary electrodeposition processes, considering not only adatoms, but also nanoclusters as building blocks.

Recent development of a jet-diffuser ejector

NASA Technical Reports Server (NTRS)

Alperin, M.; Wu, J. J.

1980-01-01

The paper considers thrust augmenting ejectors in which the processes of mixing and diffusion are partly carried out downstream of the ejector solid surfaces. A jet sheet surrounding the periphery of a widely diverging diffuser prevents separation and forms a gaseous, curved surface to provide effective diffuser ratio and additional length for mixing of primary and induced flows. Three-dimensional potential flow methods achieved a large reduction in the length of the associated solid surface; primary nozzle design further reduced the volume required by the jet-diffuser ejectors, resulting in thrust augmentation in excess of two, and an overall length of about 2 1/2 times the throat width.

Minority carrier diffusion length extraction in Cu2ZnSn(Se,S)4 solar cells

NASA Astrophysics Data System (ADS)

Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B.

2013-09-01

We report measurement of minority carrier diffusion length (Ld) for high performance Cu2ZnSn(S,Se)4 (CZTSSe) solar cells in comparison with analogous Cu(In,Ga)(S,Se)2 (CIGSSe) devices. Our Ld extraction method involves performing systematic measurements of the internal quantum efficiency combined with separate capacitance-voltage measurement. This method also enables the measurement of the absorption coefficient of the absorber material as a function of wavelength in a finished device. The extracted values of Ld for CZTSSe samples are at least factor of 2 smaller than those for CIGSSe samples. Combined with minority carrier lifetime (τ) data measured by time-resolved photoluminescence, we deduce the minority carrier mobility (μe), which is also relatively low for the CZTSSe samples.

Characterization of Tissue Structure at Varying Length Scales Using Temporal Diffusion Spectroscopy

PubMed Central

Gore, John C.; Xu, Junzhong; Colvin, Daniel C.; Yankeelov, Thomas E.; Parsons, Edward C.; Does, Mark D.

2011-01-01

The concepts, theoretical behavior and experimental applications of temporal diffusion spectroscopy are reviewed and illustrated. Temporal diffusion spectra are obtained by using oscillating gradient waveforms in diffusion-weighted measurements, and represent the manner in which various spectral components of molecular velocity correlations vary in different geometrical structures that restrict or hinder free movements. Measurements made at different gradient frequencies reveal information on the scale of restrictions or hindrances to free diffusion, and the shape of a spectrum reveals the relative contributions of spatial restrictions at different distance scales. Such spectra differ from other so-called diffusion spectra which depict spatial frequencies and are defined at a fixed diffusion time. Experimentally, oscillating gradients at moderate frequency are more feasible for exploring restrictions at very short distances, which in tissues correspond to structures smaller than cells. We describe the underlying concepts of temporal diffusion spectra and provide analytical expressions for the behavior of the diffusion coefficient as a function of gradient frequency in simple geometries with different dimensions. Diffusion in more complex model media that mimic tissues has been simulated using numerical methods. Experimental measurements of diffusion spectra have been obtained in suspensions of particles and cells, as well as in vivo in intact animals. An observation of particular interest is the increased contrast and heterogeneity observed in tumors using oscillating gradients at moderate frequency compared to conventional pulse gradient methods, and the potential for detecting changes in tumors early in their response to treatment. Computer simulations suggest that diffusion spectral measurements may be sensitive to intracellular structures such as nuclear size, and that changes in tissue diffusion properties may be measured before there are changes in cell

Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial and heteroepitaxial n-GaN

NASA Astrophysics Data System (ADS)

Collins, K. C.; Armstrong, A. M.; Allerman, A. A.; Vizkelethy, G.; Van Deusen, S. B.; Léonard, F.; Talin, A. A.

2017-12-01

Inherent advantages of wide bandgap materials make GaN-based devices attractive for power electronics and applications in radiation environments. Recent advances in the availability of wafer-scale, bulk GaN substrates have enabled the production of high quality, low defect density GaN devices, but fundamental studies of carrier transport and radiation hardness in such devices are lacking. Here, we report measurements of the hole diffusion length in low threading dislocation density (TDD), homoepitaxial n-GaN, and high TDD heteroepitaxial n-GaN Schottky diodes before and after irradiation with 2.5 MeV protons at fluences of 4-6 × 1013 protons/cm2. We also characterize the specimens before and after irradiation using electron beam-induced-current (EBIC) imaging, cathodoluminescence, deep level optical spectroscopy (DLOS), steady-state photocapacitance, and lighted capacitance-voltage (LCV) techniques. We observe a substantial reduction in the hole diffusion length following irradiation (50%-55%) and the introduction of electrically active defects which could be attributed to gallium vacancies and associated complexes (VGa-related), carbon impurities (C-related), and gallium interstitials (Gai). EBIC imaging suggests long-range migration and clustering of radiation-induced point defects over distances of ˜500 nm, which suggests mobile Gai. Following irradiation, DLOS and LCV reveal the introduction of a prominent optical energy level at 1.9 eV below the conduction band edge, consistent with the introduction of Gai.

Increase in the diffusion length of minority carriers in Al{sub x}Ga{sub 1–x}N alloys ({sub x} = 0–0.1) fabricated by ammonia molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malin, T. V., E-mail: mal-tv@mail.ru; Gilinsky, A. M.; Mansurov, V. G.

2015-10-15

The room-temperature diffusion length of minority carriers in n-Al{sub 0.1}Ga{sub 0.9}N layers grown by ammonia molecular beam epitaxy on sapphire (0001) substrates used in structures for ultraviolet photodetectors is studied. Measurements were performed using the spectral dependence of the photocurrent recorded in a built-in p–n junction for thin samples and using the induced electron-current procedure for films up to 2 µm thick. The results show that the hole diffusion length in n-AlGaN films is 120–150 nm, which is larger than in GaN films grown under similar growth conditions by a factor of 3–4. This result can be associated with themore » larger lateral sizes characteristic of hexagonal columns in AlGaN layers grown by molecular beam epitaxy. No increase in the hole diffusion length is observed for thicker films.« less

Cobalt adatoms on graphene: Effects of anisotropies on the correlated electronic structure

NASA Astrophysics Data System (ADS)

Mozara, R.; Valentyuk, M.; Krivenko, I.; Şaşıoǧlu, E.; Kolorenč, J.; Lichtenstein, A. I.

2018-02-01

Impurities on surfaces experience a geometric symmetry breaking induced not only by the on-site crystal-field splitting and the orbital-dependent hybridization, but also by different screening of the Coulomb interaction in different directions. We present a many-body study of the Anderson impurity model representing a Co adatom on graphene, taking into account all anisotropies of the effective Coulomb interaction, which we obtained by the constrained random-phase approximation. The most pronounced differences are naturally displayed by the many-body self-energy projected onto the single-particle states. For the solution of the Anderson impurity model and analytical continuation of the Matsubara data, we employed new implementations of the continuous-time hybridization expansion quantum Monte Carlo and the stochastic optimization method, and we verified the results in parallel with the exact diagonalization method.

Diffusion-limited mixing by incompressible flows

NASA Astrophysics Data System (ADS)

Miles, Christopher J.; Doering, Charles R.

2018-05-01

Incompressible flows can be effective mixers by appropriately advecting a passive tracer to produce small filamentation length scales. In addition, diffusion is generally perceived as beneficial to mixing due to its ability to homogenize a passive tracer. However we provide numerical evidence that, in cases where advection and diffusion are both actively present, diffusion may produce negative effects by limiting the mixing effectiveness of incompressible optimal flows. This limitation appears to be due to the presence of a limiting length scale given by a generalised Batchelor length (Batchelor 1959 J. Fluid Mech. 5 113–33). This length scale limitation may in turn affect long-term mixing rates. More specifically, we consider local-in-time flow optimisation under energy and enstrophy flow constraints with the objective of maximising the mixing rate. We observe that, for enstrophy-bounded optimal flows, the strength of diffusion may not impact the long-term mixing rate. For energy-constrained optimal flows, however, an increase in the strength of diffusion can decrease the mixing rate. We provide analytical lower bounds on mixing rates and length scales achievable under related constraints (point-wise bounded speed and rate-of-strain) by extending the work of Lin et al (2011 J. Fluid Mech. 675 465–76) and Poon (1996 Commun. PDE 21 521–39).

Stability diagrams for the surface patterns of GaN(0001bar) as a function of Schwoebel barrier height

NASA Astrophysics Data System (ADS)

Krzyżewski, Filip; Załuska-Kotur, Magdalena A.

2017-01-01

Height and type of Schwoebel barriers (direct or inverse) decides about the character of the surface instability. Different surface morphologies are presented. Step bunches, double steps, meanders, mounds and irregular patterns emerge at the surface as a result of step (Schwoebel) barriers at some temperature or miscut values. The study was carried out on the two-component kinetic Monte Carlo (kMC) model of GaN(0001bar) surface grown in nitrogen rich conditions. Diffusion of gallium adatoms over N-polar surface is slow and nitrogen adatoms are almost immobile. We show that in such conditions surfaces remain smooth when gallium adatoms diffuse in the presence of low inverse Schwoebel barrier. It is illustrated by adequate stability diagrams for surface morphologies.

Cathodoluminescence of stacking fault bound excitons for local probing of the exciton diffusion length in single GaN nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nogues, Gilles, E-mail: gilles.nogues@neel.cnrs.fr; Den Hertog, Martien; Inst. NEEL, CNRS, F-38042 Grenoble

We perform correlated studies of individual GaN nanowires in scanning electron microscopy combined to low temperature cathodoluminescence, microphotoluminescence, and scanning transmission electron microscopy. We show that some nanowires exhibit well localized regions emitting light at the energy of a stacking fault bound exciton (3.42 eV) and are able to observe the presence of a single stacking fault in these regions. Precise measurements of the cathodoluminescence signal in the vicinity of the stacking fault give access to the exciton diffusion length near this location.

Optimization of hybrid blue organic light-emitting diodes based on singlet and triplet exciton diffusion length

NASA Astrophysics Data System (ADS)

Lee, Song Eun; Lee, Ho Won; Lee, Jae Woo; Hwang, Kyo Min; Park, Soo Na; Yoon, Seung Soo; Kim, Young Kwan

2015-06-01

The hybrid blue organic light-emitting diodes (HB OLEDs) with triplet harvesting (TH) structures within an emitting layer (EML) are fabricated with fluorescent and phosphorescent EMLs. The TH is to transfer triplet excitons from fluorescence to phosphorescence, where they can decay radiatively. Remarkably, the half-decay lifetime of a hybrid blue device with fluorescent and phosphorescent EML thickness of 5 and 25 nm, measured at an initial luminance of 500 cd/m2, has improved twice than that of using a conventional structure. Additionally, the blue device’s efficiency improved. We attribute this improvement to the efficient triplet excitons energy transfer and the optimized distribution of the EML which depends on singlet and triplet excitons diffusion length that occurs within each the EML.

Fossil rocks of slow earthquake detected by thermal diffusion length

NASA Astrophysics Data System (ADS)

Hashimoto, Yoshitaka; Morita, Kiyohiko; Okubo, Makoto; Hamada, Yohei; Lin, Weiren; Hirose, Takehiro; Kitamura, Manami

2016-04-01

Fault motion has been estimated by diffusion pattern of frictional heating recorded in geology (e.g., Fulton et al., 2012). The same record in deeper subduction plate interface can be observed from micro-faults in an exhumed accretionary complex. In this study, we focused on a micro-fault within the Cretaceous Shimanto Belt, SW Japan to estimate fault motion from the frictional heating diffusion pattern. A carbonaceous material concentrated layer (CMCL) with ~2m of thickness is observed in study area. Some micro-faults cut the CMCL. Thickness of a fault is about 3.7mm. Injection veins and dilatant fractures were observed in thin sections, suggesting that the high fluid pressure was existed. Samples with 10cm long were collected to measure distribution of vitrinite reflectance (Ro) as a function of distance from the center of micro-fault. Ro of host rock was ~1.0%. Diffusion pattern was detected decreasing in Ro from ~1.2%-~1.1%. Characteristic diffusion distance is ~4-~9cm. We conducted grid search to find the optimal frictional heat generation per unit area per second (Q (J/m^2/s), the product of friction coefficient, normal stress and slip velocity) and slip duration (t(s)) to fit the diffusion pattern. Thermal diffusivity (0.98*10^8m^2/s) and thermal conductivity (2.0 w/mK) were measured. In the result, 2000-2500J/m^2/s of Q and 63000-126000s of t were estimated. Moment magnitudes (M0) of slow earthquakes (slow EQs) follow a scaling law with slip duration and its dimension is different from that for normal earthquakes (normal EQ) (Ide et al., 2007). The slip duration estimated in this study (~10^4-~10^5s) consistent with 4-5 of M0, never fit to the scaling law for normal EQ. Heat generation can be inverted from 4-5 of M0, corresponding with ~10^8-~10^11J, which is consistent with rupture area of 10^5-10^8m2 in this study. The comparisons in heat generation and slip duration between geological measurements and geophysical remote observations give us the

Electrochemical measurement of lateral diffusion coefficients of ubiquinones and plastoquinones of various isoprenoid chain lengths incorporated in model bilayers.

PubMed Central

Marchal, D; Boireau, W; Laval, J M; Moiroux, J; Bourdillon, C

1998-01-01

The long-range diffusion coefficients of isoprenoid quinones in a model of lipid bilayer were determined by a method avoiding fluorescent probe labeling of the molecules. The quinone electron carriers were incorporated in supported dimyristoylphosphatidylcholine layers at physiological molar fractions (<3 mol%). The elaborate bilayer template contained a built-in gold electrode at which the redox molecules solubilized in the bilayer were reduced or oxidized. The lateral diffusion coefficient of a natural quinone like UQ10 or PQ9 was 2.0 +/- 0.4 x 10(-8) cm2 s(-1) at 30 degrees C, two to three times smaller than the diffusion coefficient of a lipid analog in the same artificial bilayer. The lateral mobilities of the oxidized or reduced forms could be determined separately and were found to be identical in the 4-13 pH range. For a series of isoprenoid quinones, UQ2 or PQ2 to UQ10, the diffusion coefficient exhibited a marked dependence on the length of the isoprenoid chain. The data fit very well the quantitative behavior predicted by a continuum fluid model in which the isoprenoid chains are taken as rigid particles moving in the less viscous part of the bilayer and rubbing against the more viscous layers of lipid heads. The present study supports the concept of a homogeneous pool of quinone located in the less viscous region of the bilayer. PMID:9545054

Spin diffusion in disordered organic semiconductors

NASA Astrophysics Data System (ADS)

Li, Ling; Gao, Nan; Lu, Nianduan; Liu, Ming; Bässler, Heinz

2015-12-01

An analytical theory for spin diffusion in disordered organic semiconductors is derived. It is based on percolation theory and variable range hopping in a disordered energy landscape with a Gaussian density of states. It describes universally the dependence of the spin diffusion on temperature, carrier density, material disorder, magnetic field, and electric field at the arbitrary magnitude of the Hubbard energy of charge pairs. It is found that, compared to the spin transport carried by carriers hopping, the spin exchange will hinder the spin diffusion process at low carrier density, even under the condition of a weak electric field. Importantly, under the influence of a bias voltage, anomalous spreading of the spin packet will lead to an abnormal temperature dependence of the spin diffusion coefficient and diffusion length. This explains the recent experimental data for spin diffusion length observed in Alq3.

Ag films deposited on Si and Ti: How the film-substrate interaction influences the nanoscale film morphology

NASA Astrophysics Data System (ADS)

Ruffino, F.; Torrisi, V.

2017-11-01

Submicron-thick Ag films were sputter deposited, at room temperature, on Si, covered by the native SiO2 layer, and on Ti, covered by the native TiO2 layer, under normal and oblique deposition angle. The aim of this work was to study the morphological differences in the grown Ag films on the two substrates when fixed all the other deposition parameters. In fact, the surface diffusivity of the Ag adatoms is different on the two substrates (higher on the SiO2 surface) due to the different Ag-SiO2 and Ag-TiO2 atomic interactions. So, the effect of the adatoms surface diffusivity, as determined by the adatoms-substrate interaction, on the final film morphology was analyzed. To this end, microscopic analyses were used to study the morphology of the grown Ag films. Even if the homologous temperature prescribes that the Ag film grows on both substrates in the zone I described by the structure zone model some significant differences are observed on the basis of the supporting substrate. In the normal incidence condition, on the SiO2/Si surface a dense close-packed Ag film exhibiting a smooth surface is obtained, while on the TiO2/Ti surface a more columnar film morphology is formed. In the oblique incidence condition the columnar morphology for the Ag film occurs both on SiO2/Si and TiO2/Ti but a higher porous columnar film is obtained on TiO2/Ti due to the lower Ag diffusivity. These results indicate that the adatoms diffusivity on the substrate as determined by the adatom-surface interaction (in addition to the substrate temperature) strongly determines the final film nanostructure.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, Longtao; Krstic, Predrag; Kaganovich, Igor

Here we find that negative charges on an armchair single-walled carbon nanotube (SWCNT) can significantly enhance the migration of a carbon adatom on the external surfaces of SWCNTs, along the direction of the tube axis. Nanotube charging results in stronger binding of adatoms to SWCNTs and consequent longer lifetimes of adatoms before desorption, which in turn increases their migration distance several orders of magnitude. These results support the hypothesis of diffusion enhanced SWCNT growth in the volume of arc plasma. This process could enhance effective carbon flux to the metal catalyst.

Measurement of Diffusion in Entangled Rod-Coil Triblock Copolymers

NASA Astrophysics Data System (ADS)

Olsen, B. D.; Wang, M.

2012-02-01

Although rod-coil block copolymers have attracted increasing attention for functional nanomaterials, their dynamics relevant to self-assembly and processing have not been widely investigated. Because the rod and coil blocks have different reptation behavior and persistence lengths, the mechanism by which block copolymers will diffuse is unclear. In order to understand the effect of the rigid block on reptation, tracer diffusion of a coil-rod-coil block copolymer through an entangled coil polymer matrix was experimentally measured. A monodisperse, high molecular weight coil-rod-coil triblock was synthesized using artificial protein engineering to prepare the helical rod and bioconjugaiton of poly(ethylene glycol) coils to produce the final triblock. Diffusion measurements were performed using Forced Rayleigh scattering (FRS), at varying ratios of the rod length to entanglement length, where genetic engineering is used to control the protein rod length and the polymer matrix concentration controls the entanglement length. As compared to PEO homopolymer tracers, the coil-rod-coil triblocks show markedly slower diffusion, suggesting that the mismatch between rod and coil reptation mechanisms results in hindered diffusion of these molecules in the entangled state.

Forward and back diffusion through argillaceous formations

NASA Astrophysics Data System (ADS)

Yang, Minjune; Annable, Michael D.; Jawitz, James W.

2017-05-01

The exchange of solutes between aquifers and lower-permeability argillaceous formations is of considerable interest for solute and contaminant fate and transport. We present a synthesis of analytical solutions for solute diffusion between aquifers and single aquitard systems, validated in well-controlled experiments, and applied to several data sets from laboratory and field-scale problems with diffusion time and length scales ranging from 10-2 to 108 years and 10-2 to 102 m. One-dimensional diffusion models were applied using the method of images to consider the general cases of a finite aquitard bounded by two aquifers at the top and bottom, or a semiinfinite aquitard bounded by an aquifer. The simpler semiinfinite equations are appropriate for all domains with dimensionless relative diffusion length, ZD < 0.7. At dimensionless length scales above this threshold, application of semiinfinite equations to aquitards of finite thickness leads to increasing errors and solutions based on the method of images are required. Measured resident solute concentration profiles in aquitards and flux-averaged solute concentrations in surrounding aquifers were accurately modeled by appropriately accounting for generalized dynamic aquifer-aquitard boundary conditions, including concentration gradient reversals. Dimensionless diffusion length scales were used to illustrate the transferability of these relatively simple models to physical systems with dimensions that spanned 10 orders of magnitude. The results of this study offer guidance on the application of a simplified analytical approach to environmentally important layered problems with one or two diffusion interfaces.

Near Field Imaging of Gallium Nitride Nanowires for Characterization of Minority Carrier Diffusion

DTIC Science & Technology

2009-12-01

diffusion length in nanowires is critical to potential applications in solar cells , spectroscopic sensing, and/or lasers and light emitting diodes (LED...technique has been successfully demonstrated with thin film solar cell materials [4, 5]. In these experiments, the diffusion length was measured using a...minority carrier diffusion length . This technique has been used in the near-field collection mode to image the diffusion of holes in n-type GaN

Saturation Length of Erodible Sediment Beds Subject to Shear Flow

NASA Astrophysics Data System (ADS)

Casler, D. M.; Kahn, B. P.; Furbish, D. J.; Schmeeckle, M. W.

2016-12-01

We examine the initial growth and wavelength selection of sand ripples based on probabilistic formulations of the flux and the Exner equation. Current formulations of this problem as a linear stability analysis appeal to the idea of a saturation length-the lag between the bed stress and the flux-as a key stabilizing influence leading to selection of a finite wavelength. We present two contrasting formulations. The first is based on the Fokker-Planck approximation of the divergence form of the Exner equation, and thus involves particle diffusion associated with variations in particle activity, in addition to the conventionally assumed advective term. The role of a saturation length associated with the particle activity is similar to previous analyses. However, particle diffusion provides an attenuating influence on the growth of small wavelengths, independent of a saturation length, and is thus a sufficient, if not necessary, condition contributing to selection of a finite wavelength. The second formulation is based on the entrainment form of the Exner equation. As a precise, probabilistic formulation of conservation, this form of the Exner equation does not distinguish between advection and diffusion, and, because it directly accounts for all particle motions via a convolution of the distribution of particle hop distances, it pays no attention to the idea of a saturation length. The formulation and resulting description of initial ripple growth and wavelength selection thus inherently subsume the effects embodied in the ideas of advection, diffusion, and a saturation length as used in other formulations. Moreover, the formulation does not distinguish between bed load and suspended load, and is thus broader in application. The analysis reveals that the length scales defined by the distribution of hop distances are more fundamental than the saturation length in determining the initial growth or decay of bedforms. Formulations involving the saturation length coincide

Measurement of radon diffusion in polyethylene based on alpha detection

NASA Astrophysics Data System (ADS)

Rau, Wolfgang

2012-02-01

Radon diffusion in different materials has been measured in the past. Usually the diffusion measurements are based on a direct determination of the amount of radon that diffuses through a thin layer of material. Here we present a method based on the measurement of the radon daughter products which are deposited inside the material. Looking at the decay of 210Po allows us to directly measure the exponential diffusion profile characterized by the diffusion length. In addition we can determine the solubility of radon in PE. We also describe a second method to determine the diffusion constant based on the short-lived radon daughter products 218Po and 214Po, using the identical experimental setup. Measurements for regular polyethylene (PE) and High Molecular Weight Polyethylene (HMWPE) yielded diffusion lengths of (1.3±0.3) mm and (0.8±0.2) mm and solubilities of 0.5±0.1 and 0.7±0.2, respectively, for the first method; the diffusion lengths extracted from the second method are noticeably larger which may be caused by different experimental conditions during diffusion.

The diffusion of a Ga atom on GaAs(001)β2(2 × 4): Local superbasin kinetic Monte Carlo

NASA Astrophysics Data System (ADS)

Lin, Yangzheng; Fichthorn, Kristen A.

2017-10-01

We use first-principles density-functional theory to characterize the binding sites and diffusion mechanisms for a Ga adatom on the GaAs(001)β 2(2 × 4) surface. Diffusion in this system is a complex process involving eleven unique binding sites and sixteen different hops between neighboring binding sites. Among the binding sites, we can identify four different superbasins such that the motion between binding sites within a superbasin is much faster than hops exiting the superbasin. To describe diffusion, we use a recently developed local superbasin kinetic Monte Carlo (LSKMC) method, which accelerates a conventional kinetic Monte Carlo (KMC) simulation by describing the superbasins as absorbing Markov chains. We find that LSKMC is up to 4300 times faster than KMC for the conditions probed in this study. We characterize the distribution of exit times from the superbasins and find that these are sometimes, but not always, exponential and we characterize the conditions under which the superbasin exit-time distribution should be exponential. We demonstrate that LSKMC simulations assuming an exponential superbasin exit-time distribution yield the same diffusion coefficients as conventional KMC.

Molecular dynamic simulation of dicationic ionic liquids: effects of anions and alkyl chain length on liquid structure and diffusion.

PubMed

Yeganegi, Saeid; Soltanabadi, Azim; Farmanzadeh, Davood

2012-09-20

Structures and dynamics of nine geminal dicationic ionic liquids (DILs) Cn(mim)2X2, where n = 3, 6, and 9 and X = PF6(-), BF4(-), and Br(-), were studied by molecular dynamic simulations (J. Phys. Chem.B2004, 108, 2038-2047). A force field with a minor modification for C3(mim)2 × 2 was adopted for the simulations. Densities, detailed microscopic structures, mean-square displacements (MSD), and self-diffusivities for various ion pairs from MD simulations have been presented. The calculated densities for C9(mim)2X2 (X = Br(-) and BF4(-)) agreed well with the experimental values. The calculated RDFs show that anions are well organized around the imidazolium rings. The calculated RDFs indicate that, unlike the mono cationic ILs, the anions and cations in DILs distribute homogeneously. Enthalpies of vaporization were calculated and correlated with the structural features of DILs. The local structure of C9(mim)2X2 (X = Br, PF6) was examined by the spatial distribution function (SDF). The calculated SDFs show that similar trends were found by other groups for mono cationic ionic liquids (ILs). The highest probability densities are located around the imidazolium ring hydrogens. The calculated diffusion coefficients show that the ion diffusivities are 1 order of magnitude smaller than that of the mono cationic ionic liquids. The effects of alkyl chain length and anion type on the diffusion coefficient were also studied. The dynamics of the imidazolium rings and the alkyl chain in different time scales have also discussed. The calculated transference numbers show that the anions have the major role in carrying the electric current in a DIL.

Dependence of Ion Dynamics on the Polymer Chain Length in Poly(ethylene oxide)-Based Polymer Electrolytes.

PubMed

Chattoraj, Joyjit; Knappe, Marisa; Heuer, Andreas

2015-06-04

It is known from experiments that in the polymer electrolyte system, which contains poly(ethylene oxide) chains (PEO), lithium-cations (Li(+)), and bis(trifluoromethanesulfonyl)imide-anions (TFSI(-)), the cation and the anion diffusion and the ionic conductivity exhibit a similar chain-length dependence: with increasing chain length, they start dropping steadily, and later, they saturate to constant values. These results are surprising because Li-cations are strongly correlated with the polymer chains, whereas TFSI-anions do not have such bonding. To understand this phenomenon, we perform molecular dynamics simulations of this system for four different polymer chain lengths. The diffusion results obtained from our simulations display excellent agreement with the experimental data. The cation transport model based on the Rouse dynamics can successfully quantify the Li-diffusion results, which correlates Li diffusion with the polymer center-of-mass motion and the polymer segmental motion. The ionic conductivity as a function of the chain length is then estimated based on the chain-length-dependent ion diffusion, which shows a temperature-dependent deviation for short chain lengths. We argue that in the first regime, counterion correlations modify the conductivity, whereas for the long chains, the system behaves as a strong electrolyte.

Measuring charge carrier diffusion in coupled colloidal quantum dot solids.

PubMed

Zhitomirsky, David; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H

2013-06-25

Colloidal quantum dots (CQDs) are attractive materials for inexpensive, room-temperature-, and solution-processed optoelectronic devices. A high carrier diffusion length is desirable for many CQD device applications. In this work we develop two new experimental methods to investigate charge carrier diffusion in coupled CQD solids under charge-neutral, i.e., undepleted, conditions. The methods take advantage of the quantum-size-effect tunability of our materials, utilizing a smaller-bandgap population of quantum dots as a reporter system. We develop analytical models of diffusion in 1D and 3D structures that allow direct extraction of diffusion length from convenient parametric plots and purely optical measurements. We measure several CQD solids fabricated using a number of distinct methods and having significantly different doping and surface ligand treatments. We find that CQD materials recently reported to achieve a certified power conversion efficiency of 7% with hybrid organic-inorganic passivation have a diffusion length of 80 ± 10 nm. The model further allows us to extract the lifetime, trap density, mobility, and diffusion coefficient independently in each material system. This work will facilitate further progress in extending the diffusion length, ultimately leading to high-quality CQD solid semiconducting materials and improved CQD optoelectronic devices, including CQD solar cells.

Comparison of diffusion length measurements from the Flying Spot Technique and the photocarrier grating method in amorphous thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vieira, M.; Fantoni, A.; Martins, R.

1994-12-31

Using the Flying Spot Technique (FST) the authors have studied minority carrier transport parallel and perpendicular to the surface of amorphous silicon films (a-Si:H). To reduce slow transients due to charge redistribution in low resistivity regions during the measurement they have applied a strong homogeneously absorbed bias light. The defect density was estimated from Constant Photocurrent Method (CPM) measurements. The steady-state photocarrier grating technique (SSPG) is a 1-dimensional approach. However, the modulation depth of the carrier profile is also dependent on film surface properties, like surface recombination velocity. Both methods yield comparable diffusion lengths when applied to a-Si:H.

Effect of 1.5 MeV electron irradiation on β-Ga2O3 carrier lifetime and diffusion length

NASA Astrophysics Data System (ADS)

Lee, Jonathan; Flitsiyan, Elena; Chernyak, Leonid; Yang, Jiancheng; Ren, Fan; Pearton, Stephen J.; Meyler, Boris; Salzman, Y. Joseph

2018-02-01

The influence of 1.5 MeV electron irradiation on minority transport properties of Si doped β-Ga2O3 vertical Schottky rectifiers was observed for fluences up to 1.43 × 1016 cm-2. The Electron Beam-Induced Current technique was used to determine the minority hole diffusion length as a function of temperature for each irradiation dose. This revealed activation energies related to shallow donors at 40.9 meV and radiation-induced defects with energies at 18.1 and 13.6 meV. Time-resolved cathodoluminescence measurements showed an ultrafast 210 ps decay lifetime and reduction in carrier lifetime with increased irradiation.

Cylindrical diffuser performance using a truncated plug nozzle

NASA Technical Reports Server (NTRS)

Galanga, F. L.; Mueller, T. J.

1976-01-01

Cylindrical diffuser performance for a truncated plug nozzle without external flow was tested in a blowdown wind tunnel. The nozzle was designed for an exit Mach number of 1.9 and the plug was conical in shape from the throat and converged to the axis of symmetry at an angle of 10 degrees. The diffuser section was fashioned into two 13.97 cm lengths to facilitate boring of the duct diameter and to allow for testing of two different duct lengths. A slotted hypotube was installed in the base of the diffuser to measure pressure distribution down the centerline of the diffuser. The data obtained included: the typical centerline and sidewall pressure ratio variation along the diffuser, cell pressure ratio vs overall pressure ratio for long and short diffusers and a comparison of minimum experimental cell pressure ratio vs area ratio.

Colloidal thallium halide nanocrystals with reasonable luminescence, carrier mobility and diffusion length.

PubMed

Mir, Wasim J; Warankar, Avinash; Acharya, Ashutosh; Das, Shyamashis; Mandal, Pankaj; Nag, Angshuman

2017-06-01

Colloidal lead halide based perovskite nanocrystals (NCs) have been recently established as an interesting class of defect-tolerant NCs with potential for superior optoelectronic applications. The electronic band structure of thallium halides (TlX, where X = Br and I) show a strong resemblance to lead halide perovskites, where both Pb 2+ and Tl + exhibit a 6s 2 inert pair of electrons and strong spin-orbit coupling. Although the crystal structure of TlX is not perovskite, the similarities of its electronic structure with lead halide perovskites motivated us to prepare colloidal TlX NCs. These TlX NCs exhibit a wide bandgap (>2.5 eV or <500 nm) and the potential to exhibit a reduced density of deep defect states. Optical pump terahertz (THz) probe spectroscopy with excitation fluence in the range of 0.85-5.86 × 10 13 photons per cm 2 on NC films shows that the TlBr NCs possess high effective carrier mobility (∼220 to 329 cm 2 V -1 s -1 ), long diffusion length (∼0.77 to 0.98 μm), and reasonably high photoluminescence efficiency (∼10%). This combination of properties is remarkable compared to other wide-bandgap (>2.5 eV) semiconductor NCs, which suggests a reduction in the deep-defect states in the TlX NCs. Furthermore, the ultrafast carrier dynamics and temperature-dependent reversible structural phase transition together with its influence on the optical properties of the TlX NCs are studied.

The electrooxidation mechanism of formic acid on platinum and on lead ad-atoms modified platinum studied with the kinetic isotope effect

NASA Astrophysics Data System (ADS)

Bełtowska-Brzezinska, M.; Łuczak, T.; Stelmach, J.; Holze, R.

2014-04-01

Kinetics and mechanism of formic acid (FA) oxidation on platinum and upd-lead ad-atoms modified platinum electrodes have been studied using unlabelled and deuterated compounds. Poisoning of the electrode surface by CO-like species was prevented by suppression of dissociative chemisorption of FA due to a fast competitive underpotential deposition of lead ad-atoms on the Pt surface from an acidic solution containing Pb2+ cations. Modification of the Pt electrode with upd lead induced a catalytic effect in the direct electrooxidation of physisorbed FA to CO2. With increasing degree of H/D substitution, the rate of this reaction decreased in the order: HCOOH > DCOOH ≥ HCOOD > DCOOD. HCOOH was oxidized 8.5-times faster on a Pt/Pb electrode than DCOOD. This primary kinetic isotope effect proves that the C-H- and O-H-bonds are simultaneously cleaved in the rate determining step. A secondary kinetic isotope effect was found in the dissociative chemisorption of FA in the hydrogen adsorption-desorption range on a bare Pt electrode after H/D exchange in the C-H bond, wherein the influence of deuterium substitution in the O-H group was negligibly small. Thus the C-H bond cleavage is accompanied by the C-OH and not the O-H bond split in the FA decomposition, producing CO-like species on the Pt surface sites.

Lateral gas phase diffusion length of boron atoms over Si/B surfaces during CVD of pure boron layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mohammadi, V., E-mail: V.Mohammadi@tudelft.nl; Nihtianov, S.

The lateral gas phase diffusion length of boron atoms, L{sub B}, along silicon and boron surfaces during chemical vapor deposition (CVD) using diborane (B{sub 2}H{sub 6}) is reported. The value of L{sub B} is critical for reliable and uniform boron layer coverage. The presented information was obtained experimentally and confirmed analytically in the boron deposition temperature range from 700 °C down to 400 °C. For this temperature range the local loading effect of the boron deposition is investigated on the micro scale. A L{sub B} = 2.2 mm was determined for boron deposition at 700 °C, while a L{sub B}more » of less than 1 mm was observed at temperatures lower than 500 °C.« less

High-power diffusing-tip fibers for interstitial photocoagulation

NASA Astrophysics Data System (ADS)

Sinofsky, Edward L.; Farr, Norman; Baxter, Lincoln; Weiler, William

1997-05-01

A line of optical fiber based diffusing tips has been designed, developed, and tested that are capable of distributing tens of watts of cw laser power over lengths ranging from two millimeters to over 10 cm. The result is a flexible non-stick diffuser capable of coagulating large volumes of tissue in reasonably short exposures of 3 - 5 minutes. Sub-millimeter diameter devices have a distinct effect on reducing the force needed to insert the applicator interstitially into tissue. Utilizing our design approach, we have produced diffusers based on 200 micrometer core fiber that has delivered over 35 watts of Nd:YAG energy over diffusion lengths as short as 4 mm. These applicators are being tested for applications in oncology, cardiology, electrophysiology, urology and gynecology.

Investigation of Perforated Convergent-divergent Diffusers with Initial Boundary Layer

NASA Technical Reports Server (NTRS)

Weinstein, Maynard I

1950-01-01

An experimental investigation was made at Mach number 1.90 of the performance of a series of perforated convergent-divergent supersonic diffusers operating with initial boundary layer, which was induced and controlled by lengths of cylindrical inlets affixed to the diffusers. Supercritical mass-flow and peak total-pressure recoveries were decreased slightly by use of the longest inlets (4 inlet diameters in length). Combinations of cylindrical inlets, perforated diffusers, and subsonic diffuser were evaluated as simulated wind tunnels having second throats. Comparisons with noncontracted configurations of similar scale indicated conservatively computed power reductions of 25 percent.

The Ehrlich-Schwoebel barrier on an oxide surface: a combined Monte-Carlo and in situ scanning tunneling microscopy approach

NASA Astrophysics Data System (ADS)

Gianfrancesco, Anthony G.; Tselev, Alexander; Baddorf, Arthur P.; Kalinin, Sergei V.; Vasudevan, Rama K.

2015-11-01

The controlled growth of epitaxial films of complex oxides requires an atomistic understanding of key parameters determining final film morphology, such as termination dependence on adatom diffusion, and height of the Ehrlich-Schwoebel (ES) barrier. Here, through an in situ scanning tunneling microscopy study of mixed-terminated La5/8Ca3/8MnO3 (LCMO) films, we image adatoms and observe pile-up at island edges. Image analysis allows determination of the population of adatoms at the edge of islands and fractions on A-site and B-site terminations. A simple Monte-Carlo model, simulating the random walk of adatoms on a sinusoidal potential landscape using Boltzmann statistics is used to reproduce the experimental data, and provides an estimate of the ES barrier as ˜0.18 ± 0.04 eV at T = 1023 K, similar to those of metal adatoms on metallic surfaces. These studies highlight the utility of in situ imaging, in combination with basic Monte-Carlo methods, in elucidating the factors which control the final film growth in complex oxides.

The Ehrlich-Schwoebel barrier on an oxide surface: a combined Monte-Carlo and in situ scanning tunneling microscopy approach.

PubMed

Gianfrancesco, Anthony G; Tselev, Alexander; Baddorf, Arthur P; Kalinin, Sergei V; Vasudevan, Rama K

2015-11-13

The controlled growth of epitaxial films of complex oxides requires an atomistic understanding of key parameters determining final film morphology, such as termination dependence on adatom diffusion, and height of the Ehrlich-Schwoebel (ES) barrier. Here, through an in situ scanning tunneling microscopy study of mixed-terminated La5/8Ca3/8MnO3 (LCMO) films, we image adatoms and observe pile-up at island edges. Image analysis allows determination of the population of adatoms at the edge of islands and fractions on A-site and B-site terminations. A simple Monte-Carlo model, simulating the random walk of adatoms on a sinusoidal potential landscape using Boltzmann statistics is used to reproduce the experimental data, and provides an estimate of the ES barrier as ∼0.18 ± 0.04 eV at T = 1023 K, similar to those of metal adatoms on metallic surfaces. These studies highlight the utility of in situ imaging, in combination with basic Monte-Carlo methods, in elucidating the factors which control the final film growth in complex oxides.

Diffusion and scaling during early embryonic pattern formation.

PubMed

Gregor, Thomas; Bialek, William; de Ruyter van Steveninck, Rob R; Tank, David W; Wieschaus, Eric F

2005-12-20

Development of spatial patterns in multicellular organisms depends on gradients in the concentration of signaling molecules that control gene expression. In the Drosophila embryo, Bicoid (Bcd) morphogen controls cell fate along 70% of the anteroposterior axis but is translated from mRNA localized at the anterior pole. Gradients of Bcd and other morphogens are thought to arise through diffusion, but this basic assumption has never been rigorously tested in living embryos. Furthermore, because diffusion sets a relationship between length and time scales, it is hard to see how patterns of gene expression established by diffusion would scale proportionately as egg size changes during evolution. Here, we show that the motion of inert molecules through the embryo is well described by the diffusion equation on the relevant length and time scales, and that effective diffusion constants are essentially the same in closely related dipteran species with embryos of very different size. Nonetheless, patterns of gene expression in these different species scale with egg length. We show that this scaling can be traced back to scaling of the Bcd gradient itself. Our results, together with constraints imposed by the time scales of development, suggest that the mechanism for scaling is a species-specific adaptation of the Bcd lifetime.

Diffusion and scaling during early embryonic pattern formation

PubMed Central

Gregor, Thomas; Bialek, William; van Steveninck, Rob R. de Ruyter; Tank, David W.; Wieschaus, Eric F.

2005-01-01

Development of spatial patterns in multicellular organisms depends on gradients in the concentration of signaling molecules that control gene expression. In the Drosophila embryo, Bicoid (Bcd) morphogen controls cell fate along 70% of the anteroposterior axis but is translated from mRNA localized at the anterior pole. Gradients of Bcd and other morphogens are thought to arise through diffusion, but this basic assumption has never been rigorously tested in living embryos. Furthermore, because diffusion sets a relationship between length and time scales, it is hard to see how patterns of gene expression established by diffusion would scale proportionately as egg size changes during evolution. Here, we show that the motion of inert molecules through the embryo is well described by the diffusion equation on the relevant length and time scales, and that effective diffusion constants are essentially the same in closely related dipteran species with embryos of very different size. Nonetheless, patterns of gene expression in these different species scale with egg length. We show that this scaling can be traced back to scaling of the Bcd gradient itself. Our results, together with constraints imposed by the time scales of development, suggest that the mechanism for scaling is a species-specific adaptation of the Bcd lifetime. PMID:16352710

Nonlinear optical susceptibilities in the diffusion modified AlxGa1-xN/GaN single quantum well

NASA Astrophysics Data System (ADS)

Das, T.; Panda, S.; Panda, B. K.

2018-05-01

Under thermal treatment of the post growth AlGaN/GaN single quantum well, the diffusion of Al and Ga atoms across the interface is expected to form the diffusion modified quantum well with diffusion length as a quantitative parameter for diffusion. The modification of confining potential and position-dependent effective mass in the quantum well due to diffusion is calculated taking the Fick's law. The built-in electric field which arises from spontaneous and piezoelectric polarizations in the wurtzite structure is included in the effective mass equation. The electronic states are calculated from the effective mass equation using the finite difference method for several diffusion lengths. Since the effective well width decreases with increasing diffusion length, the energy levels increase with it. The intersubband energy spacing in the conduction band decreases with diffusion length due to built-in electric field and reduction of effective well width. The linear susceptibility for first-order and the nonlinear second-order and third-order susceptibilities are calculated using the compact density matrix approach taking only two levels. The calculated susceptibilities are red shifted with increase in diffusion lengths due to decrease in intersubband energy spacing.

Extra-thermodynamic study on surface diffusion in reversed-phase liquid chromatography using silica gels bonded with alkyl ligands of different chain lengths

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miyabe, Kanji; Guiochon, Georges A

2005-06-01

Surface diffusion on adsorbents made of silica gels bonded to C{sub 1}, C{sub 4}, C{sub 8}, and C{sub 18} alkyl ligands was studied in reversed-phase liquid chromatography (RPLC) from the viewpoints of two extrathermodynamic relationships: enthalpy-entropy compensation (EEC) and linear free-energy relationship (LFER). First, the values of the surface diffusion coefficient (D{sub s}), normalized by the density of the alkyl ligands, were analyzed with the modified Arrhenius equation, following the four approaches proposed in earlier research. This showed that an actual EEC resulting from substantial physicochemical effects occurs for surface diffusion and suggested a mechanistic similarity of molecular migration bymore » surface diffusion, irrespective of the alkyl chain length. Second, a new model based on EEC was derived to explain the LFER between the logarithms of D{sub s} measured under different RPLC conditions. This showed that the changes of free energy, enthalpy, and entropy of surface diffusion are linearly correlated with the carbon number in the alkyl ligands of the bonded phases and that the contribution of the C{sub 18} ligand to the changes of the thermodynamic parameters corresponds to that of the C{sub 10} ligand. The new LFER model correlates the slope and intercept of the LFER to the compensation temperatures derived from the EEC analyses and to several parameters characterizing the molecular contributions to the changes in enthalpy and entropy. Finally, the new model was used to estimate D{sub s} under various RPLC conditions. The values of D{sub s} that were estimated from only two original experimental D{sub s} data were in agreement with corresponding experimental D{sub s} values, with relative errors of {approx}20%, irrespective of some RPLC conditions.« less

Imaging and manipulation of adatoms on an alumina surface by noncontact atomic force microscopy

NASA Astrophysics Data System (ADS)

Simon, G. H.; Heyde, M.; Freund, H.-J.

2012-02-01

Noncontact atomic force microscopy (NC-AFM) has been performed on an aluminum oxide film grown on NiAl(110) in ultrahigh vacuum (UHV) at low temperature (5 K). Results reproduce the topography of the structural model, unlike scanning tunnelling microscopy (STM) images. Equipped with this extraordinary contrast the network of extended defects, which stems from domain boundaries intersecting the film surface, can be analysed in atomic detail. The knowledge of occurring surface structures opens up the opportunity to determine adsorption sites of individual adsorbates on the alumina film. The level of difficulty for such imaging depends on the imaging characteristics of the substrate and the interaction which can be maintained above the adsorbate. Positions of single adsorbed gold atoms within the unit cell have been determined despite their easy removal at slightly higher interaction strength. Preliminary manipulation experiments indicate a pick-up process for the vanishing of the gold adatoms from the film surface.

Analysis of the electron-beam-induced current of a polycrystalline p-n junction when the diffusion lengths of the material on either side of a grain boundary differ

NASA Technical Reports Server (NTRS)

Von Roos, O.; Luke, K. L.

1984-01-01

The short circuit current generated by the electron beam of a scanning electron microscope in p-n junctions is reduced by enhanced recombination at grain boundaries in polycrystalline material. Frequently, grain boundaries separate the semiconductor into regions possessing different minority carrier life times. This markedly affects the short circuit current I(sc) as a function of scanning distance from the grain boundary. It will be shown theoretically that (1) the minimum of the I(sc) in crossing the grain boundary with the scanning electron beam is shifted away from the grain boundary toward the region with smaller life time (shorter diffusion length), (2) the magnitude of the minimum differs markedly from those calculated under the assumption of equal diffusion lengths on either side of the grain boundary, and (3) the minimum disappears altogether for small surface recombination velocities (s less than 10,000 cm/s). These effects become negligible, however, for large recombination velocities s at grain boundaries. For p-type silicon this happens for s not less than 100,000 cm/s.

Exciton diffusion coefficient measurement in ZnO nanowires under electron beam irradiation.

PubMed

Donatini, Fabrice; Pernot, Julien

2018-03-09

In semiconductor nanowires (NWs) the exciton diffusion coefficient can be determined using a scanning electron microscope fitted with a cathodoluminescence system. High spatial and temporal resolution cathodoluminescence experiments are needed to measure independently the exciton diffusion length and lifetime in single NWs. However, both diffusion length and lifetime can be affected by the electron beam bombardment during observation and measurement. Thus, in this work the exciton lifetime in a ZnO NW is measured versus the electron beam dose (EBD) via a time-resolved cathodoluminescence experiment with a temporal resolution of 50 ps. The behavior of the measured exciton lifetime is consistent with our recent work on the EBD dependence of the exciton diffusion length in similar NWs investigated under comparable SEM conditions. Combining the two results, the exciton diffusion coefficient in ZnO is determined at room temperature and is found constant over the full span of EBD.

Steric effects on diffusion into bituminous coals

DOE Office of Scientific and Technical Information (OSTI.GOV)

John W. Larsen; Doyoung Lee

2006-02-01

The reactions of maleic anhydride, cis-maleate esters, and acetylenedicarboxylate esters with Pittsburgh No. 8 or Illinois No. 6 coal using o-xylene or o-dichlorobenzene solvent are diffusion controlled. Diffusion is Fickian in all cases. The measured activation energies are between 5.4 and 7.6 kcal/mol. Diffusion rates decrease slowly with increasing alkyl chain length and sharply with branching. Diffusion rates are slightly faster with o-xylene than when o-dichlorobenzene is used. 40 refs., 5 figs., 4 tabs.

Microscopic diffusion processes measured in living planarians

DOE PAGES

Mamontov, Eugene

2018-03-08

Living planarian flatworms were probed using quasielastic neutron scattering to measure, on the pico-to-nanosecond time scale and nanometer length scale, microscopic diffusion of water and cell constituents in the planarians. Measurable microscopic diffusivities were surprisingly well defined in such a complex system as living animals. The overall variation in the microscopic diffusivity of cell constituents was found to be far lower than the variation in the microscopic diffusivity of water in planarians in a temperature range of 284.5 to 304.1K.

Microscopic diffusion processes measured in living planarians

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mamontov, Eugene

Living planarian flatworms were probed using quasielastic neutron scattering to measure, on the pico-to-nanosecond time scale and nanometer length scale, microscopic diffusion of water and cell constituents in the planarians. Measurable microscopic diffusivities were surprisingly well defined in such a complex system as living animals. The overall variation in the microscopic diffusivity of cell constituents was found to be far lower than the variation in the microscopic diffusivity of water in planarians in a temperature range of 284.5 to 304.1K.

Thermal diffusivity study of aged Li-ion batteries using flash method

NASA Astrophysics Data System (ADS)

Nagpure, Shrikant C.; Dinwiddie, Ralph; Babu, S. S.; Rizzoni, Giorgio; Bhushan, Bharat; Frech, Tim

Advanced Li-ion batteries with high energy and power density are fast approaching compatibility with automotive demands. While the mechanism of operation of these batteries is well understood, the aging mechanisms are still under investigation. Investigation of aging mechanisms in Li-ion batteries becomes very challenging, as aging does not occur due to a single process, but because of multiple physical processes occurring at the same time in a cascading manner. As the current characterization techniques such as Raman spectroscopy, X-ray diffraction, and atomic force microscopy are used independent of each other they do not provide a comprehensive understanding of material degradation at different length (nm 2 to m 2) scales. Thus to relate the damage mechanisms of the cathode at mm length scale to micro/nanoscale, data at an intermediate length scale is needed. As such, we demonstrate here the use of thermal diffusivity analysis by flash method to bridge the gap between different length scales. In this paper we present the thermal diffusivity analysis of an unaged and aged cell. Thermal diffusivity analysis maps the damage to the cathode samples at millimeter scale lengths. Based on these maps we also propose a mechanism leading to the increase of the thermal diffusivity as the cells are aged.

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides.

PubMed

Florez, Elizabeth; Viñes, Francesc; Rodriguez, Jose A; Illas, Francesc

2009-06-28

The adsorption of atomic Au on the (001) surface of TiC, ZrC, HfC, VC, NbC, TaC, and delta-MoC and the mechanism of diffusion of this adatom through the surface have been studied in terms of a periodic density functional theory based approach. In all the cases, the Au adsorption energies are in the range of 1.90-2.35 eV. The moderately large adsorption energies allow the Au diffusion before desorption could take place. For TiC(001), ZrC(001), and HfC(001), atomic Au is adsorbed directly on top of C atoms and diffusion takes place along the diagonal of the squares formed by M-C-M-C atoms with the transition state located above the hollow sites. For the rest of transition metal carbides the situation is less simple with the appearance of more than one stable adsorption site, as for NbC and TaC, of a small energy barrier for diffusion around the most stable adsorption site and of a more complex diffusion pathway. The small energy barrier for diffusion around the most stable site will result in a highly mobile Au species which could be observed in scanning tunnel microscope experiments. After depositing Au on metal-carbide surfaces, there is a noticeable charge transfer from the substrate to the adsorbed Au atom. The electronic perturbations on Au increase when going from TiC to ZrC or TaC. Our results indicate that metal carbides should be better supports for the chemical activation of Au than metal oxides.

A nonlinear equation for ionic diffusion in a strong binary electrolyte

PubMed Central

Ghosal, Sandip; Chen, Zhen

2010-01-01

The problem of the one-dimensional electro-diffusion of ions in a strong binary electrolyte is considered. The mathematical description, known as the Poisson–Nernst–Planck (PNP) system, consists of a diffusion equation for each species augmented by transport owing to a self-consistent electrostatic field determined by the Poisson equation. This description is also relevant to other important problems in physics, such as electron and hole diffusion across semiconductor junctions and the diffusion of ions in plasmas. If concentrations do not vary appreciably over distances of the order of the Debye length, the Poisson equation can be replaced by the condition of local charge neutrality first introduced by Planck. It can then be shown that both species diffuse at the same rate with a common diffusivity that is intermediate between that of the slow and fast species (ambipolar diffusion). Here, we derive a more general theory by exploiting the ratio of the Debye length to a characteristic length scale as a small asymptotic parameter. It is shown that the concentration of either species may be described by a nonlinear partial differential equation that provides a better approximation than the classical linear equation for ambipolar diffusion, but reduces to it in the appropriate limit. PMID:21818176

Centimetre-scale electron diffusion in photoactive organic heterostructures

NASA Astrophysics Data System (ADS)

Burlingame, Quinn; Coburn, Caleb; Che, Xiaozhou; Panda, Anurag; Qu, Yue; Forrest, Stephen R.

2018-02-01

The unique properties of organic semiconductors, such as flexibility and lightness, are increasingly important for information displays, lighting and energy generation. But organics suffer from both static and dynamic disorder, and this can lead to variable-range carrier hopping, which results in notoriously poor electrical properties, with low electron and hole mobilities and correspondingly short charge-diffusion lengths of less than a micrometre. Here we demonstrate a photoactive (light-responsive) organic heterostructure comprising a thin fullerene channel sandwiched between an electron-blocking layer and a blended donor:C70 fullerene heterojunction that generates charges by dissociating excitons. Centimetre-scale diffusion of electrons is observed in the fullerene channel, and this can be fitted with a simple electron diffusion model. Our experiments enable the direct measurement of charge diffusivity in organic semiconductors, which is as high as 0.83 ± 0.07 square centimetres per second in a C60 channel at room temperature. The high diffusivity of the fullerene combined with the extraordinarily long charge-recombination time yields diffusion lengths of more than 3.5 centimetres, orders of magnitude larger than expected for an organic system.

Revealing mesoscopic structural universality with diffusion

PubMed Central

Novikov, Dmitry S.; Jensen, Jens H.; Helpern, Joseph A.; Fieremans, Els

2014-01-01

Measuring molecular diffusion is widely used for characterizing materials and living organisms noninvasively. This characterization relies on relations between macroscopic diffusion metrics and structure at the mesoscopic scale commensurate with the diffusion length. Establishing such relations remains a fundamental challenge, hindering progress in materials science, porous media, and biomedical imaging. Here we show that the dynamical exponent in the time dependence of the diffusion coefficient distinguishes between the universality classes of the mesoscopic structural complexity. Our approach enables the interpretation of diffusion measurements by objectively selecting and modeling the most relevant structural features. As an example, the specific values of the dynamical exponent allow us to identify the relevant mesoscopic structure affecting MRI-measured water diffusion in muscles and in brain, and to elucidate the structural changes behind the decrease of diffusion coefficient in ischemic stroke. PMID:24706873

Revealing mesoscopic structural universality with diffusion.

PubMed

Novikov, Dmitry S; Jensen, Jens H; Helpern, Joseph A; Fieremans, Els

2014-04-08

Measuring molecular diffusion is widely used for characterizing materials and living organisms noninvasively. This characterization relies on relations between macroscopic diffusion metrics and structure at the mesoscopic scale commensurate with the diffusion length. Establishing such relations remains a fundamental challenge, hindering progress in materials science, porous media, and biomedical imaging. Here we show that the dynamical exponent in the time dependence of the diffusion coefficient distinguishes between the universality classes of the mesoscopic structural complexity. Our approach enables the interpretation of diffusion measurements by objectively selecting and modeling the most relevant structural features. As an example, the specific values of the dynamical exponent allow us to identify the relevant mesoscopic structure affecting MRI-measured water diffusion in muscles and in brain, and to elucidate the structural changes behind the decrease of diffusion coefficient in ischemic stroke.

A Diffusive-Particle Theory of Free Recall

PubMed Central

Fumarola, Francesco

2017-01-01

Diffusive models of free recall have been recently introduced in the memory literature, but their potential remains largely unexplored. In this paper, a diffusive model of short-term verbal memory is considered, in which the psychological state of the subject is encoded as the instantaneous position of a particle diffusing over a semantic graph. The model is particularly suitable for studying the dependence of free-recall observables on the semantic properties of the words to be recalled. Besides predicting some well-known experimental features (forward asymmetry, semantic clustering, word-length effect), a novel prediction is obtained on the relationship between the contiguity effect and the syllabic length of words; shorter words, by way of their wider semantic range, are predicted to be characterized by stronger forward contiguity. A fresh analysis of archival free-recall data allows to confirm this prediction. PMID:29085521

Enhanced magnetic anisotropies of single transition-metal adatoms on a defective MoS2 monolayer.

PubMed

Cong, W T; Tang, Z; Zhao, X G; Chu, J H

2015-03-23

Single magnetic atoms absorbed on an atomically thin layer represent the ultimate limit of bit miniaturization for data storage. To approach the limit, a critical step is to find an appropriate material system with high chemical stability and large magnetic anisotropic energy. Here, on the basis of first-principles calculations and the spin-orbit coupling theory, it is elucidated that the transition-metal Mn and Fe atoms absorbed on disulfur vacancies of MoS2 monolayers are very promising candidates. It is analysed that these absorption systems are of not only high chemical stabilities but also much enhanced magnetic anisotropies and particularly the easy magnetization axis is changed from the in-plane one for Mn to the out-of-plane one for Fe by a symmetry-lowering Jahn-Teller distortion. The results point out a promising direction to achieve the ultimate goal of single adatomic magnets with utilizing the defective atomically thin layers.

Unstable vicinal crystal growth from cellular automata

NASA Astrophysics Data System (ADS)

Krasteva, A.; Popova, H.; KrzyŻewski, F.; Załuska-Kotur, M.; Tonchev, V.

2016-03-01

In order to study the unstable step motion on vicinal crystal surfaces we devise vicinal Cellular Automata. Each cell from the colony has value equal to its height in the vicinal, initially the steps are regularly distributed. Another array keeps the adatoms, initially distributed randomly over the surface. The growth rule defines that each adatom at right nearest neighbor position to a (multi-) step attaches to it. The update of whole colony is performed at once and then time increases. This execution of the growth rule is followed by compensation of the consumed particles and by diffusional update(s) of the adatom population. Two principal sources of instability are employed - biased diffusion and infinite inverse Ehrlich-Schwoebel barrier (iiSE). Since these factors are not opposed by step-step repulsion the formation of multi-steps is observed but in general the step bunches preserve a finite width. We monitor the developing surface patterns and quantify the observations by scaling laws with focus on the eventual transition from diffusion-limited to kinetics-limited phenomenon. The time-scaling exponent of the bunch size N is 1/2 for the case of biased diffusion and 1/3 for the case of iiSE. Additional distinction is possible based on the time-scaling exponents of the sizes of multi-step Nmulti, these are 0.36÷0.4 (for biased diffusion) and 1/4 (iiSE).

Experimental measurement of coil-rod-coil block copolymer tracer diffusion through entangled coil homopolymers

PubMed Central

Wang, Muzhou; Timachova, Ksenia; Olsen, Bradley D.

2014-01-01

The diffusion of coil-rod-coil triblock copolymers in entangled coil homopolymers is experimentally measured and demonstrated to be significantly slower than rod or coil homopolymers of the same molecular weight. A model coil-rod-coil triblock was prepared by expressing rodlike alanine-rich α-helical polypeptides in E. coli and conjugating coillike poly(ethylene oxide) (PEO) to both ends to form coil-rod-coil triblock copolymers. Tracer diffusion through entangled PEO homopolymer melts was measured using forced Rayleigh scattering at various rod lengths, coil molecular weights, and coil homopolymer concentrations. For rod lengths, L, that are close to the entanglementh length, a, the ratio between triblock diffusivity and coil homopolymer diffusivity decreases monotonically and is only a function of L/a, in quantitative agreement with previous simulation results. For large rod lengths, diffusion follows an arm retraction scaling, which is also consistent with previous theoretical predictions. These experimental results support the key predictions of theory and simulation, suggesting that the mismatch in curvature between rod and coil entanglement tubes leads to the observed diffusional slowing. PMID:25484454

Novel Diffusivity Measurement Technique

NASA Technical Reports Server (NTRS)

Rashidnia, Nasser

2001-01-01

A common-path interferometer (CPI) system was developed to measure the diffusivity of liquid pairs. The CPI is an optical technique that can be used to measure changes in the gradient of the refraction index of transparent materials. This system uses a shearing interferometer that shares the same optical path from a laser light source to the final imaging plane. Hence, the molecular diffusion coefficient of liquids can be determined using the physical relations between changes in the optical path length and the liquid phase properties. The data obtained with this interferometer were compared with similar results from other techniques and demonstrated that the instrument is superior in measuring the diffusivity of miscible liquids while keeping the system very compact and robust. CPI can also be used for studies in interface dynamics and other diffusion-dominated-process applications.

Understanding molecular structure dependence of exciton diffusion in conjugated small molecules

NASA Astrophysics Data System (ADS)

Li, Zi; Zhang, Xu; Woellner, Cristiano F.; Lu, Gang

2014-04-01

First-principles simulations are carried out to understand molecular structure dependence of exciton diffusion in a series of small conjugated molecules arranged in a disordered, crystalline, and blend structure. Exciton diffusion length (LD), lifetime, and diffusivity in four diketopyrrolopyrrole derivatives are calculated and the results compare very well with experimental values. The correlation between exciton diffusion and molecular structure is examined in detail. In the disordered molecule structure, a longer backbone length leads to a shorter exciton lifetime and a higher exciton diffusivity, but it does not change LD substantially. Removal of the end alkyl chains or the extra branch on the side alkyl chains reduces LD. In the crystalline structure, exciton diffusion exhibits a strong anisotropy whose origin can be elucidated from the intermolecular transition density interaction point of view. In the blend structure, LD increases with the crystalline ratios, which are estimated and consistent with the experimental results.

Electronic structures of the YBa2Cu3O7-x surface and its modification by sputtering and adatoms of Ti and Cu

NASA Astrophysics Data System (ADS)

Meyer, H. M., III; Hill, D. M.; Wagener, T. J.; Gao, Y.; Weaver, J. H.; Capone, D. W., II; Goretta, K. C.

1988-10-01

We present x-ray and inverse photoemission results for fractured surfaces of YBa2Cu3O6.9 before and after surface modification by Ar ion bombardment and the deposition of adatoms of Ti and Cu. Representative results are compared for samples prepared in three different ways. Two of the sample types exhibit substantial emission from grain-boundary phases because of both intergranular and transgranular fracture; they produce results that are very similar to those presented thus far in the literature. A third type was nearly free of contamination and clearly showed spectral features characteristic of the superconductor. Comparison of these nearly contamination-free valence-band results to those for clean La1.85Sr0.15CuO4 shows remarkably similar x-ray photoemission spectroscopy densities of states, with subtle differences near the Fermi level and at 3 eV. Inverse photoemission results show the top of the Cu-O hybrid orbitals to be 2 eV above EF and the empty states of Y and Ba at higher energy. Comparison with one-electron densities of states shows reasonable agreement, but there are large differences within the set of calculated results, and it is unclear from the valence bands alone how to account for final-state Cu d-d Coulomb correlation effects (satellite features show these effects very clearly). Argon sputtering for both types of samples shows destruction of the superconductor, with differences that can be related to sample surface quality. The deposition of adatoms of Ti and Cu results in reaction associated with oxygen withdrawal from the near-surface region. Studies of the Cu 2p3/2 line shape show that the deposition of as little as ~1 monolayer equivalent of Ti or Cu reduces the formal Cu2+ emission within the probed volume (30-50 Å deep). Core-level analysis shows that this chemical reduction of Cu is accompanied by crystal-structure modifications as well. Studies of Cu adatom interactions reveal the progression from Cu2+ to Cu1+ and ultimately, to Cu

In Vivo Protein Dynamics on the Nanometer Length Scale and Nanosecond Time Scale

DOE PAGES

Anunciado, Divina B.; Nyugen, Vyncent P.; Hurst, Gregory B.; ...

2017-04-07

Selectively labeled GroEL protein was produced in living deuterated bacterial cells to enhance its neutron scattering signal above that of the intracellular milieu. Quasi-elastic neutron scattering shows that the in-cell diffusion coefficient of GroEL was (4.7 ± 0.3) × 10 –12 m 2/s, a factor of 4 slower than its diffusion coefficient in buffer solution. Furthermore, for internal protein dynamics we see a relaxation time of (65 ± 6) ps, a factor of 2 slower compared to the protein in solution. Comparison to the literature suggests that the effective diffusivity of proteins depends on the length and time scale beingmore » probed. Retardation of in-cell diffusion compared to the buffer becomes more significant with the increasing probe length scale, suggesting that intracellular diffusion of biomolecules is nonuniform over the cellular volume. This approach outlined here enables investigation of protein dynamics within living cells to open up new lines of research using “in-cell neutron scattering” to study the dynamics of complex biomolecular systems.« less

In Vivo Protein Dynamics on the Nanometer Length Scale and Nanosecond Time Scale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anunciado, Divina B.; Nyugen, Vyncent P.; Hurst, Gregory B.

Selectively labeled GroEL protein was produced in living deuterated bacterial cells to enhance its neutron scattering signal above that of the intracellular milieu. Quasi-elastic neutron scattering shows that the in-cell diffusion coefficient of GroEL was (4.7 ± 0.3) × 10 –12 m 2/s, a factor of 4 slower than its diffusion coefficient in buffer solution. Furthermore, for internal protein dynamics we see a relaxation time of (65 ± 6) ps, a factor of 2 slower compared to the protein in solution. Comparison to the literature suggests that the effective diffusivity of proteins depends on the length and time scale beingmore » probed. Retardation of in-cell diffusion compared to the buffer becomes more significant with the increasing probe length scale, suggesting that intracellular diffusion of biomolecules is nonuniform over the cellular volume. This approach outlined here enables investigation of protein dynamics within living cells to open up new lines of research using “in-cell neutron scattering” to study the dynamics of complex biomolecular systems.« less

Performance Characteristics of Plane-Wall Two-Dimensional Diffusers

NASA Technical Reports Server (NTRS)

Reid, Elliott G

1953-01-01

Experiments have been made at Stanford University to determine the performance characteristics of plane-wall, two-dimensional diffusers which were so proportioned as to insure reasonable approximation of two-dimensional flow. All of the diffusers had identical entrance cross sections and discharged directly into a large plenum chamber; the test program included wide variations of divergence angle and length. During all tests a dynamic pressure of 60 pounds per square foOt was maintained at the diffuser entrance and the boundary layer there was thin and fully turbulent. The most interesting flow characteristics observed were the occasional appearance of steady, unseparated, asymmetric flow - which was correlated with the boundary-layer coalescence - and the rapid deterioration of flow steadiness - which occurred as soon as the divergence angle for maximum static pressure recovery was exceeded. Pressure efficiency was found to be controlled almost exclusively by divergence angle, whereas static pressure recovery was markedly influenced by area ratio (or length) as well as divergence angle. Volumetric efficiency. diminished as area ratio increased, and at a greater rate with small lengths than with large ones. Large values of the static-pressure-recovery coefficient were attained only with long diffusers of large area ratio; under these conditions pressure efficiency was high and. volumetric efficiency low. Auxiliary tests with asymmetric diffusers demonstrated that longitudinal pressure gradient, rather than wall divergence angle, controlled flow separation. Others showed that the addition of even a short exit duct of uniform section augmented pressure recovery. Finally, it was found that the installation of a thin, central, longitudinal partition suppressed flow separation in short diffusers and thereby improved pressure recovery

Ultrahigh Storage and Fast Diffusion of Na and K in Blue Phosphorene Anodes.

PubMed

Mukherjee, Sankha; Kavalsky, Lance; Singh, Chandra Veer

2018-03-14

In the wake of blue phosphorene's (BP) computational discovery and experimental realization, it has emerged as a versatile material with interesting optical, electrical, and mechanical properties. In this study, using first principles density functional theory calculations, we have investigated the adsorption and diffusion of Na and K over monolayer BP to assess its suitability as Na-ion and K-ion battery anodes. The optimized adsorption energies were found to be -0.96 eV for Na and -1.54 eV for K, which are sufficiently large to ensure stability and safety during operation. In addition, BP could adsorb Na and K atoms up to a stoichiometric ratio of 1:1 which yields a high storage capacity of 865 mA h/g for both adatom species. Through examination of the electronic structure and projected density of states of BP as a function of Na/K concentration, we predict that the band gap of the system increasingly shrinks, and in the case of maximum K adsorption, the band gap diminishes completely. Additionally, the diffusion of Na and K over BP is observed to be ultrafast, especially for K, and anisotropic with modest energy barriers of 0.11 and 0.093 eV for Na and K, respectively. Building upon these findings, we employed vibrational analysis techniques with transition state theory to incorporate kinetic effects and predicted a diffusivity of 7.2 × 10 -5 cm 2 /s for Na and 8.58 × 10 -5 cm 2 /s for K on BP. Given these advantages, that is, ultrahigh capacity, electrical conductivity, and high Na/K diffusivity, we conclude that BP can be considered as an excellent candidate for anodes in Na- and K-ion batteries.

Oscillatory interaction between O impurities and Al adatoms on Al(111) and its effect on nucleation and growth.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hansen, Henri; Linke, Udo; Feibelman, Peter Julian

2003-07-01

We present a combined experimental and theoretical study of submonolayer growth in the presence of predeposited immobile impurities. Scanning tunneling microscopy measurements of Al/Al(1 1 1) epitaxy in the presence of oxygen adsorbates show that immobile O impurities influence all aspects of the early stages of homoepitaxial growth on Al(1 1 1). Possible scenarios for modified growth are investigated using kinetic Monte Carlo simulations. Dependences of island density on temperature, impurity concentration and strength and type of adatom-impurity interaction are compared. The comparison shows that the morphology of the growing Al film cannot result from only one interaction type: attractivemore » or repulsive. An oscillatory interaction, suggested by ab initio calculations, is proposed to explain the behavior of the system.« less

Molecular diffusion of stable water isotopes in polar firn as a proxy for past temperatures

NASA Astrophysics Data System (ADS)

Holme, Christian; Gkinis, Vasileios; Vinther, Bo M.

2018-03-01

Polar precipitation archived in ice caps contains information on past temperature conditions. Such information can be retrieved by measuring the water isotopic signals of δ18O and δD in ice cores. These signals have been attenuated during densification due to molecular diffusion in the firn column, where the magnitude of the diffusion is isotopologue specific and temperature dependent. By utilizing the differential diffusion signal, dual isotope measurements of δ18O and δD enable multiple temperature reconstruction techniques. This study assesses how well six different methods can be used to reconstruct past surface temperatures from the diffusion-based temperature proxies. Two of the methods are based on the single diffusion lengths of δ18O and δD , three of the methods employ the differential diffusion signal, while the last uses the ratio between the single diffusion lengths. All techniques are tested on synthetic data in order to evaluate their accuracy and precision. We perform a benchmark test to thirteen high resolution Holocene data sets from Greenland and Antarctica, which represent a broad range of mean annual surface temperatures and accumulation rates. Based on the benchmark test, we comment on the accuracy and precision of the methods. Both the benchmark test and the synthetic data test demonstrate that the most precise reconstructions are obtained when using the single isotope diffusion lengths, with precisions of approximately 1.0 °C . In the benchmark test, the single isotope diffusion lengths are also found to reconstruct consistent temperatures with a root-mean-square-deviation of 0.7 °C . The techniques employing the differential diffusion signals are more uncertain, where the most precise method has a precision of 1.9 °C . The diffusion length ratio method is the least precise with a precision of 13.7 °C . The absolute temperature estimates from this method are also shown to be highly sensitive to the choice of fractionation factor

Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory† †Electronic supplementary information (ESI) available: Experimental and computational details, as well as further details on the results and analyses. See DOI: 10.1039/c7nr07319d

PubMed Central

Meier, Matthias; Jakub, Zdeněk; Balajka, Jan; Hulva, Jan; Bliem, Roland; Thakur, Pardeep K.; Lee, Tien-Lin; Franchini, Cesare; Schmid, Michael; Diebold, Ulrike; Allegretti, Francesco; Parkinson, Gareth S.

2018-01-01

Accurately modelling the structure of a catalyst is a fundamental prerequisite for correctly predicting reaction pathways, but a lack of clear experimental benchmarks makes it difficult to determine the optimal theoretical approach. Here, we utilize the normal incidence X-ray standing wave (NIXSW) technique to precisely determine the three dimensional geometry of Ag1 and Cu1 adatoms on Fe3O4(001). Both adatoms occupy bulk-continuation cation sites, but with a markedly different height above the surface (0.43 ± 0.03 Å (Cu1) and 0.96 ± 0.03 Å (Ag1)). HSE-based calculations accurately predict the experimental geometry, but the more common PBE + U and PBEsol + U approaches perform poorly. PMID:29334395

Teaching the Growth, Ripening, and Agglomeration of Nanostructures in Computer Experiments

ERIC Educational Resources Information Center

Meyburg, Jan Philipp; Diesing, Detlef

2017-01-01

This article describes the implementation and application of a metal deposition and surface diffusion Monte Carlo simulation in a physical chemistry lab course. Here the self-diffusion of Ag atoms on a Ag(111) surface is modeled and compared to published experimental results. Both the thin-film homoepitaxial growth during adatom deposition onto a…

Determination of bulk diffusion lengths for angle-lapped semiconductor material via the scanning electron microscope: A theoretical analysis

NASA Technical Reports Server (NTRS)

Vonroos, O.

1978-01-01

A standard procedure for the determination of the minority carrier diffusion length by means of a scanning electron microscope (SEM) consists in scanning across an angle-lapped surface of a P-N junction and measuring the resultant short circuit current I sub sc as a function of beam position. A detailed analysis of the I sub sc originating from this configuration is presented. It is found that, for a point source excitation, the I sub sc depends very simply on x, the variable distance between the surface and the junction edge. The expression for the I sub sc of a planar junction device is well known. If d, the constant distance between the plane of the surface of the semiconductor and the junction edge in the expression for the I of a planar junction is merely replaced by x, the variable distance of the corresponding angle-lapped junction, an expression results which is correct to within a small fraction of a percent as long as the angle between the surfaces, 2 theta sub 1, is smaller than 10 deg.

Toward rational nanoparticle synthesis: predicting surface intermixing in bimetallic alloy nanocatalysts

DOE PAGES

Roling, Luke T.; Mavrikakis, Manos

2017-09-19

In this paper, we present a database of first-principles calculated activation energy barriers for two competitive processes involving bimetallic adatom-surface permutations of ten transition metals: (i) adatom “hopping” diffusion and (ii) adatom substitution into the surface. We consider the surface structure sensitivity of these events as well as coverage effects. We find that surface hopping mechanisms are facile and always preferred to substitution events on close-packed fcc(111) and hcp(0001) surfaces. However, surface atom substitution is more facile on the more open fcc(100) surfaces and is competitive with adatom surface hopping, which is more difficult than on the close-packed surfaces. Finally,more » by comparing the absolute and relative magnitudes of the energetics of hopping and substitution, our calculations can offer qualitative predictions of intermixing and other phenomena relevant to nanocrystal growth, such as the tendency to form intermixed alloys or core–shell structures during layer-by-layer nanoparticle synthesis involving a given bimetallic pair, and thereby inform the rational design and synthesis of novel bimetallic nanomaterials.« less

Non-Gaussian diffusion in static disordered media

NASA Astrophysics Data System (ADS)

Luo, Liang; Yi, Ming

2018-04-01

Non-Gaussian diffusion is commonly considered as a result of fluctuating diffusivity, which is correlated in time or in space or both. In this work, we investigate the non-Gaussian diffusion in static disordered media via a quenched trap model, where the diffusivity is spatially correlated. Several unique effects due to quenched disorder are reported. We analytically estimate the diffusion coefficient Ddis and its fluctuation over samples of finite size. We show a mechanism of population splitting in the non-Gaussian diffusion. It results in a sharp peak in the distribution of displacement P (x ,t ) around x =0 , that has frequently been observed in experiments. We examine the fidelity of the coarse-grained diffusion map, which is reconstructed from particle trajectories. Finally, we propose a procedure to estimate the correlation length in static disordered environments, where the information stored in the sample-to-sample fluctuation has been utilized.

Enzyme localization, crowding, and buffers collectively modulate diffusion-influenced signal transduction: Insights from continuum diffusion modeling

PubMed Central

Kekenes-Huskey, Peter M.; Eun, Changsun; McCammon, J. A.

2015-01-01

Biochemical reaction networks consisting of coupled enzymes connect substrate signaling events with biological function. Substrates involved in these reactions can be strongly influenced by diffusion “barriers” arising from impenetrable cellular structures and macromolecules, as well as interactions with biomolecules, especially within crowded environments. For diffusion-influenced reactions, the spatial organization of diffusion barriers arising from intracellular structures, non-specific crowders, and specific-binders (buffers) strongly controls the temporal and spatial reaction kinetics. In this study, we use two prototypical biochemical reactions, a Goodwin oscillator, and a reaction with a periodic source/sink term to examine how a diffusion barrier that partitions substrates controls reaction behavior. Namely, we examine how conditions representative of a densely packed cytosol, including reduced accessible volume fraction, non-specific interactions, and buffers, impede diffusion over nanometer length-scales. We find that diffusion barriers can modulate the frequencies and amplitudes of coupled diffusion-influenced reaction networks, as well as give rise to “compartments” of decoupled reactant populations. These effects appear to be intensified in the presence of buffers localized to the diffusion barrier. These findings have strong implications for the role of the cellular environment in tuning the dynamics of signaling pathways. PMID:26342355

Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111).

PubMed

Ouyang, Runhai; Yan, Jiawei; Jensen, Palle S; Ascic, Erhad; Gan, Shiyu; Tanner, David; Mao, Bingwei; Niu, Li; Zhang, Jingdong; Tang, Chunguang; Hush, Noel S; Reimers, Jeffrey R; Ulstrup, Jens

2015-04-07

In situ scanning tunneling microscopy combined with density functional theory molecular dynamics simulations reveal a complex structure for the self-assembled monolayer (SAM) of racemic 2-butanethiol on Au(111) in aqueous solution. Six adsorbate molecules occupy a (10×√3)R30° cell organized as two RSAuSR adatom-bound motifs plus two RS species bound directly to face-centered-cubic and hexagonally close-packed sites. This is the first time that these competing head-group arrangements have been observed in the same ordered SAM. Such unusual packing is favored as it facilitates SAMs with anomalously high coverage (30%), much larger than that for enantiomerically resolved 2-butanethiol or secondary-branched butanethiol (25%) and near that for linear-chain 1-butanethiol (33%). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fast oxygen diffusion in bismuth oxide probed by quasielastic neutron scattering

DOE PAGES

Mamontov, Eugene

2016-09-24

In this paper, we present the first, to our knowledge, study of solid state oxygen translational diffusion by quasielastic neutron scattering. Such studies in the past might have been precluded by relatively low diffusivities of oxygen anions in the temperature range amenable to neutron scattering experiments. To explore the potential of the quasielastic scattering technique, which can deduce atomic diffusion jump length of oxygen anions through the momentum transfer dependence of the scattering signal, we have selected the fastest known oxygen conductor, bismuth oxide. Finally, we have found the oxygen anion jump length in excellent agreement with the nearest oxygen-vacancymore » distance in the anion sublattice of the fluorite-related structure of bismuth oxide.« less

Energy dissipation unveils atomic displacement in the noncontact atomic force microscopy imaging of Si(111 )-(7 ×7 )

NASA Astrophysics Data System (ADS)

Arai, Toyoko; Inamura, Ryo; Kura, Daiki; Tomitori, Masahiko

2018-03-01

The kinetic energy of the oscillating cantilever of noncontact atomic force microscopy (nc-AFM) at room temperature was considerably dissipated over regions between a Si adatom and its neighboring rest atom for Si(111 )-(7 ×7 ) in close proximity to a Si tip on the cantilever. However, nc-AFM topographic images showed no atomic features over those regions, which were the hollow sites of the (7 ×7 ). This energy dissipation likely originated from displacement of Si adatoms with respect to the tip over the hollow sites, leading to a lateral shift of the adatoms toward the rest atom. This interaction led to hysteresis over each cantilever oscillation cycle; when the tip was retracted, the Si adatom likely returned to its original position. To confirm the atomic processes involved in the force interactions through Si dangling bonds, the Si(111 )-(7 ×7 ) surface was partly terminated with atomic hydrogen (H) and examined by nc-AFM. When the Si adatoms and/or the rest atoms were terminated with H, the hollow sites were not bright (less dissipation) in images of the energy dissipation channels by nc-AFM. The hollow sites acted as metastable sites for Si adatoms in surface diffusion and atom manipulation; thus, the dissipation energy which is saturated on the tip likely corresponds to the difference in the potential energy between the hollow site and the Si adatom site. In this study, we demonstrated the ability of dissipation channels of nc-AFM to enable visualization of the dynamics of atoms and molecules on surfaces, which cannot be revealed by nc-AFM topographic images alone.

Investigating the Metallicity–Mixing-length Relation

NASA Astrophysics Data System (ADS)

Viani, Lucas S.; Basu, Sarbani; Joel Ong J., M.; Bonaca, Ana; Chaplin, William J.

2018-05-01

Stellar models typically use the mixing-length approximation as a way to implement convection in a simplified manner. While conventionally the value of the mixing-length parameter, α, used is the solar-calibrated value, many studies have shown that other values of α are needed to properly model stars. This uncertainty in the value of the mixing-length parameter is a major source of error in stellar models and isochrones. Using asteroseismic data, we determine the value of the mixing-length parameter required to properly model a set of about 450 stars ranging in log g, {T}eff}, and [{Fe}/{{H}}]. The relationship between the value of α required and the properties of the star is then investigated. For Eddington atmosphere, non-diffusion models, we find that the value of α can be approximated by a linear model, in the form of α /{α }ȯ =5.426{--}0.101 {log}(g)-1.071 {log}({T}eff}) +0.437([{Fe}/{{H}}]). This process is repeated using a variety of model physics, as well as compared with previous studies and results from 3D convective simulations.

Anomalous diffusion on a random comblike structure

NASA Astrophysics Data System (ADS)

Havlin, Shlomo; Kiefer, James E.; Weiss, George H.

1987-08-01

We have recently studied a random walk on a comblike structure as an analog of diffusion on a fractal structure. In our earlier work, the comb was assumed to have a deterministic structure, the comb having teeth of infinite length. In the present paper we study diffusion on a one-dimensional random comb, the length of whose teeth are random variables with an asymptotic stable law distribution φ(L)~L-(1+γ) where 0<γ<=1. Two mean-field methods are used for the analysis, one based on the continuous-time random walk, and the second a self-consistent scaling theory. Both lead to the same conclusions. We find that the diffusion exponent characterizing the mean-square displacement along the backbone of the comb is dw=4/(1+γ) for γ<1 and dw=2 for γ>=1. The probability of being at the origin at time t is P0(t)~t-ds/2 for large t with ds=(3-γ)/2 for γ<1 and ds=1 for γ>1. When a field is applied along the backbone of the comb the diffusion exponent is dw=2/(1+γ) for γ<1 and dw=1 for γ>=1. The theoretical results are confirmed using the exact enumeration method.

Exciton diffusion in disordered small molecules for organic photovoltaics: insights from first-principles simulations.

PubMed

Li, Z; Zhang, X; Lu, G

2014-05-07

Exciton diffusion in small molecules 3,6-bis(5-(benzofuran-2-yl)thiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione [DPP(TBFu)2] is studied using first-principles simulations. We have examined dependence of exciton diffusion on structure disorder, temperature and exciton energy. We find that exciton diffusion length and diffusivity increase with structural order, temperature and the initial exciton energy. Compared to conjugated polymer poly(3-hexylthiophene) (P3HT), DPP(TBFu)2 small molecules exhibit a much higher exciton diffusivity, but a shorter lifetime. The exciton diffusion length in DPP(TBFu)2 is 50% longer than that in P3HT, yielding a higher exciton harvesting efficiency; the physical origin behind these differences is discussed. The time evolutions of exciton energy, electron-hole distance, and exciton localization are explored, and the widely speculated exciton diffusion mechanism is confirmed theoretically. The connection between exciton diffusion and carrier mobilities is also studied. Finally we point out the possibility to estimate exciton diffusivity by measuring carrier mobilities under AC electric fields.

Fractal Theory and Field Cover Experiments: Implications for the Fractal Characteristics and Radon Diffusion Behavior of Soils and Rocks.

PubMed

Tan, Wanyu; Li, Yongmei; Tan, Kaixuan; Duan, Xianzhe; Liu, Dong; Liu, Zehua

2016-12-01

Radon diffusion and transport through different media is a complex process affected by many factors. In this study, the fractal theories and field covering experiments were used to study the fractal characteristics of particle size distribution (PSD) of six kinds of geotechnical materials (e.g., waste rock, sand, laterite, kaolin, mixture of sand and laterite, and mixture of waste rock and laterite) and their effects on radon diffusion. In addition, the radon diffusion coefficient and diffusion length were calculated. Moreover, new formulas for estimating diffusion coefficient and diffusion length functional of fractal dimension d of PSD were proposed. These results demonstrate the following points: (1) the fractal dimension d of the PSD can be used to characterize the property of soils and rocks in the studies of radon diffusion behavior; (2) the diffusion coefficient and diffusion length decrease with increasing fractal dimension of PSD; and (3) the effectiveness of final covers in reducing radon exhalation of uranium tailings impoundments can be evaluated on the basis of the fractal dimension of PSD of materials.

Exciton diffusion in WSe2 monolayers embedded in a van der Waals heterostructure

NASA Astrophysics Data System (ADS)

Cadiz, F.; Robert, C.; Courtade, E.; Manca, M.; Martinelli, L.; Taniguchi, T.; Watanabe, K.; Amand, T.; Rowe, A. C. H.; Paget, D.; Urbaszek, B.; Marie, X.

2018-04-01

We have combined spatially resolved steady-state micro-photoluminescence with time-resolved photoluminescence to investigate the exciton diffusion in a WSe2 monolayer encapsulated with hexagonal boron nitride. At 300 K, we extract an exciton diffusion length of LX = 0.36 ± 0.02 μm and an exciton diffusion coefficient of DX = 14.5 ± 2 cm2/s. This represents a nearly 10-fold increase in the effective mobility of excitons with respect to several previously reported values on nonencapsulated samples. At cryogenic temperatures, the high optical quality of these samples has allowed us to discriminate the diffusion of the different exciton species: bright and dark neutral excitons, as well as charged excitons. The longer lifetime of dark neutral excitons yields a larger diffusion length of LXD=1.5 ±0.02 μ m.

Onset of anomalous diffusion from local motion rules

NASA Astrophysics Data System (ADS)

de Nigris, Sarah; Carletti, Timoteo; Lambiotte, Renaud

2017-02-01

Anomalous diffusion processes, in particular superdiffusive ones, are known to be efficient strategies for searching and navigation in animals and also in human mobility. One way to create such regimes are Lévy flights, where the walkers are allowed to perform jumps, the "flights," that can eventually be very long as their length distribution is asymptotically power-law distributed. In our work, we present a model in which walkers are allowed to perform, on a one-dimensional lattice, "cascades" of n unitary steps instead of one jump of a randomly generated length, as in the Lévy case, where n is drawn from a cascade distribution pn. We show that this local mechanism may give rise to superdiffusion or normal diffusion when pn is distributed as a power law. We also introduce waiting times that are power-law distributed as well and therefore the probability distribution scaling is steered by the two local distributions power-law exponents. As a perspective, our approach may engender a possible generalization of anomalous diffusion in context where distances are difficult to define, as in the case of complex networks, and also provide an interesting model for diffusion in temporal networks.

Interaction dynamics of two diffusing particles: contact times and influence of nearby surfaces.

PubMed

Tränkle, B; Ruh, D; Rohrbach, A

2016-03-14

Interactions of diffusing particles are governed by hydrodynamics on different length and timescales. The local hydrodynamics can be influenced substantially by simple interfaces. Here, we investigate the interaction dynamics of two micron-sized spheres close to plane interfaces to mimic more complex biological systems or microfluidic environments. Using scanned line optical tweezers and fast 3D interferometric particle tracking, we are able to track the motion of each bead with precisions of a few nanometers and at a rate of 10 kilohertz. From the recorded trajectories, all spatial and temporal information is accessible. This way, we measure diffusion coefficients for two coupling particles at varying distances h to one or two glass interfaces. We analyze their coupling strength and length by cross-correlation analysis relative to h and find a significant decrease in the coupling length when a second particle diffuses nearby. By analysing the times the particles are in close contact, we find that the influence of nearby surfaces and interaction potentials reduce the diffusivity strongly, although we found that the diffusivity hardly affects the contact times and the binding probability between the particles. All experimental results are compared to a theoretical model, which is based on the number of possible diffusion paths following the Catalan numbers and a diffusion probability, which is biased by the spheres' surface potential. The theoretical and experimental results agree very well and therefore enable a better understanding of hydrodynamically coupled interaction processes.

Continuous time anomalous diffusion in a composite medium.

PubMed

Stickler, B A; Schachinger, E

2011-08-01

The one-dimensional continuous time anomalous diffusion in composite media consisting of a finite number of layers in immediate contact is investigated. The diffusion process itself is described with the help of two probability density functions (PDFs), one of which is an arbitrary jump-length PDF, and the other is a long-tailed waiting-time PDF characterized by the waiting-time index β∈(0,1). The former is assumed to be a function of the space coordinate x and the time coordinate t while the latter is a function of x and the time interval. For such an environment a very general form of the diffusion equation is derived which describes the continuous time anomalous diffusion in a composite medium. This result is then specialized to two particular forms of the jump-length PDF, namely the continuous time Lévy flight PDF and the continuous time truncated Lévy flight PDF. In both cases the PDFs are characterized by the Lévy index α∈(0,2) which is regarded to be a function of x and t. It is possible to demonstrate that for particular choices of the indices α and β other equations for anomalous diffusion, well known from the literature, follow immediately. This demonstrates the very general applicability of the derivation and of the resulting fractional differential equation discussed here.

Single Crystal Diffuse Neutron Scattering

DOE PAGES

Welberry, Richard; Whitfield, Ross

2018-01-11

Diffuse neutron scattering has become a valuable tool for investigating local structure in materials ranging from organic molecular crystals containing only light atoms to piezo-ceramics that frequently contain heavy elements. Although neutron sources will never be able to compete with X-rays in terms of the available flux the special properties of neutrons, viz. the ability to explore inelastic scattering events, the fact that scattering lengths do not vary systematically with atomic number and their ability to scatter from magnetic moments, provides strong motivation for developing neutron diffuse scattering methods. Here, we compare three different instruments that have been used bymore » us to collect neutron diffuse scattering data. Two of these are on a spallation source and one on a reactor source.« less

Single Crystal Diffuse Neutron Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Welberry, Richard; Whitfield, Ross

Diffuse neutron scattering has become a valuable tool for investigating local structure in materials ranging from organic molecular crystals containing only light atoms to piezo-ceramics that frequently contain heavy elements. Although neutron sources will never be able to compete with X-rays in terms of the available flux the special properties of neutrons, viz. the ability to explore inelastic scattering events, the fact that scattering lengths do not vary systematically with atomic number and their ability to scatter from magnetic moments, provides strong motivation for developing neutron diffuse scattering methods. Here, we compare three different instruments that have been used bymore » us to collect neutron diffuse scattering data. Two of these are on a spallation source and one on a reactor source.« less

Methylene migration and coupling on a non-reducible metal oxide: The reaction of dichloromethane on stoichiometric α-Cr 2O 3(0001)

DOE PAGES

Dong, Yujung; Brooks, John D.; Chen, Tsung-Liang; ...

2014-09-17

The reaction of CH 2Cl 2 over the nearly-stoichiometric α-Cr 2O 3(0001) surface produces gas phase ethylene, methane and surface chlorine adatoms. The reaction is initiated by the decomposition of CH 2Cl 2 into surface methylene and chlorine. Photoemission indicates that surface cations are the preferred binding sites for both methylene and chlorine adatoms. Two reaction channels are observed for methylene coupling to ethylene in temperature-programmed desorption (TPD). A desorption-limited, low-temperature route is attributed to two methylenes bound at a single site. The majority of ethylene is produced by a reaction-limited process involving surface migration (diffusion) of methylene as themore » rate-limiting step. DFT calculations indicate the surface diffusion mechanism is mediated by surface oxygen anions. The source of hydrogen for methane formation is adsorbed background water. Chlorine adatoms produced by the dissociation of CH 2Cl 2 deactivate the surface by simple site-blocking of surface Cr 3+ sites. Finally, a comparison of experiment and theory shows that DFT provides a better description of the surface chemistry of the carbene intermediate than DFT+U using reported parameters for a best representation of the bulk electronic properties of α-Cr 2O 3.« less

Scanning tunneling microscopy study of low temperature silicon epitaxy on hydrogen/silicon(001) and phosphine adsorption on silicon(111)-7x7

NASA Astrophysics Data System (ADS)

Ji, Jeong-Young

A three-chamber ultra-high-vacuum (UHV) system with preparation, scanning tunneling microscopy (STM), and chemical vapor deposition (CVD) chambers was designed and built. Here, one can perform surface preparation, STM e-beam lithography, precursor gas dosing, ion sputtering, silicon epitaxy, and various measurements such as reflection high energy electron diffraction (RHEED), low energy electron diffraction (LEED), and Auger electron spectroscopy (AES). Processes performed in the ultra-clean preparation and gas-filled CVD chambers can be monitored by transferring the samples back to the STM chamber to take topographical images. Si deposition on H-terminated Si(001)-2x1 surfaces at temperatures 300--530 K was studied by scanning tunneling microscopy. Hydrogen apparently hinders Si adatom diffusion and enhances surface roughening. Post-growth annealing transfers the top layer atoms downward to fill in vacancies in the lower layer, restoring the crystallinity of the thin film. Hydrogen is shown to remain on the growth front up to at least 10 ML. Si deposition onto the H/Si(001)-3x1 surface at 530 K suggests that dihydride units further suppress Si adatom diffusion and increase surface roughness. PH3 adsorption on Si(111)-7x7 was studied for various exposures between 0.3--60 L at room temperature by means of the scanning-tunneling-microscopy (STM). PH3-, PH2-, H-reacted, and unreacted adatoms can be identified by analyzing STM images at different sample biases. Most of PH3 adsorbs dissociatively on the surface at initial exposure, generating H and PH2 adsorption sites, followed by molecular adsorption of PH3. Rest atoms are more reactive than the adatoms and PH 2-reacted rest atom sites are also observed in STM images. Statistical analysis shows that center adatoms are more reactive than corner adatoms and the saturation P coverage is ˜0.22 ML. Finally, 900 K annealing of a PH 3 dosed surface results in a disordered, partially P-covered surface and PH3 dosing at 900 K

Nitrogen diffusion in hafnia and the impact of nitridation on oxygen and hydrogen diffusion: A first-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sathiyanarayanan, Rajesh, E-mail: rajessat@in.ibm.com, E-mail: rajesh.sathiyanarayanan@gmail.com; Pandey, R. K.; Murali, K. V. R. M.

2015-01-21

Using first-principles simulations, we have computed incorporation energies and diffusion barriers of ammonia, the nitrogen molecule and atomic nitrogen in monoclinic hafnia (m-HfO{sub 2}). Our calculations show that ammonia is likely to dissociate into an NH{sub 2} molecular unit, whereas the nitrogen molecule remains as a molecule either in the interstitial space or at an oxygen lattice site. The lowest energy pathway for the diffusion of atomic nitrogen interstitials consists of the hopping of the nitrogen interstitial between neighboring three-coordinated lattice oxygen atoms that share a single Hf atom, and the barrier for such hops is determined by a switchingmore » mechanism. The substitutional nitrogen atom shows a preference for diffusion through the doubly positive oxygen vacancy-mediated mechanism. Furthermore, we have investigated the impact of nitrogen atoms on the diffusion barriers of oxygen and hydrogen interstitials in m-HfO{sub 2}. Our results show that nitrogen incorporation has a significant impact on the barriers for oxygen and hydrogen diffusion: nitrogen atoms attract oxygen and hydrogen interstitials diffusing in the vicinity, thereby slowing down (reducing) their diffusion (diffusion length)« less

From atoms to steps: The microscopic origins of crystal evolution

NASA Astrophysics Data System (ADS)

Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

2014-07-01

The Burton-Cabrera-Frank (BCF) theory of crystal growth has been successful in describing a wide range of phenomena in surface physics. Typical crystal surfaces are slightly misoriented with respect to a facet plane; thus, the BCF theory views such systems as composed of staircase-like structures of steps separating terraces. Adsorbed atoms (adatoms), which are represented by a continuous density, diffuse on terraces, and steps move by absorbing or emitting these adatoms. Here we shed light on the microscopic origins of the BCF theory by deriving a simple, one-dimensional (1D) version of the theory from an atomistic, kinetic restricted solid-on-solid (KRSOS) model without external material deposition. We define the time-dependent adatom density and step position as appropriate ensemble averages in the KRSOS model, thereby exposing the non-equilibrium statistical mechanics origins of the BCF theory. Our analysis reveals that the BCF theory is valid in a low adatom-density regime, much in the same way that an ideal gas approximation applies to dilute gasses. We find conditions under which the surface remains in a low-density regime and discuss the microscopic origin of corrections to the BCF model.

Vacancy Transport and Interactions on Metal Surfaces

DTIC Science & Technology

2014-03-06

prevent obtaining systematical pictures with atomic scale resolution. Thus the experiments on adatom and mono -vacancy surface diffusion on Ag(110) were...vacuum conditions with atomic scale resolution with Scanning Tunneling Microscope (STM) and Field Ion Microscope (FIM). For each investigated material...experimental conditions for creation of surface vacancies on Au(100) has been determined and observations of surface diffusion of mono vacancies has been

Radon Diffusion Measurement in Polyethylene based on Alpha Detection

NASA Astrophysics Data System (ADS)

Rau, Wolfgang

2011-04-01

We present a method to measure the diffusion of Radon in solid materials based on the alpha decay of the radon daughter products. In contrast to usual diffusion measurements which detect the radon that penetrates a thin barrier, we let the radon diffuse into the material and then measure the alpha decays of the radon daughter products in the material. We applied this method to regular and ultra high molecular weight poly ethylene and find diffusion lengths of order of mm as expected. However, the preliminary analysis shows significant differences between two different approaches we have chosen. These differences may be explained by the different experimental conditions.

Anomalous diffusion of poly(ethylene oxide) in agarose gels.

PubMed

Brenner, Tom; Matsukawa, Shingo

2016-11-01

We report on the effect of probe size and diffusion time of poly(ethylene) oxide in agarose gels. Time-dependence of the diffusion coefficient, reflecting anomalous diffusion, was observed for poly(ethylene) oxide chains with hydrodynamic radii exceeding about 20nm at an agarose concentration of 2%. The main conclusion is that the pore distribution includes pores that are only several nm across, in agreement with scattering reports in the literature. Interpretation of the diffusion coefficient dependence on the probe size based on a model of entangled rigid rods yielded a rod length of 72nm. Copyright © 2016. Published by Elsevier B.V.

Acid diffusion, standing waves, and information theory: a molecular-scale model of chemically amplified resist

NASA Astrophysics Data System (ADS)

Trefonas, Peter, III; Allen, Mary T.

1992-06-01

Shannon's information theory is adapted to analyze the photolithographic process, defining the mask pattern as the prior state. Definitions and constraints to the general theory are developed so that the information content at various stages of the lithographic process can be described. Its application is illustrated by exploring the information content within projected aerial images and resultant latent images. Next, a 3-dimensional molecular scale model of exposure, acid diffusion, and catalytic crosslinking in acid-hardened resists (AHR) is presented. In this model, initial positions of photogenerated acids are determined by probability functions generated from the aerial images and the local light intensity in the film. In order to simulate post-exposure baking processes, acids are diffused in a random walk manner, for which the catalytic chain length and the average distance between crosslinks can be set. Crosslink locations are defined in terms of the topologically minimized number required to link different chains. The size and location of polymer chains involved in a larger scale crosslinked network is established and related to polymer solubility. In this manner, the nature of the crosslinked latent image can be established. Good correlation with experimental data is found for the calculated percent insolubilization as a function of dose when the rms acid diffusion length is about 500 angstroms. Information analysis is applied in detail to the specific example of AHR chemistry. The information contained within the 3-D crosslinked latent image is explored as a function of exposure dose, catalytic chain length, average distance between crosslinks. Eopt (the exposure dose which optimizes the information contained within the latent image) was found to vary with catalytic chain length in a manner similar to that observed experimentally in a plot of E90 versus post-exposure bake time. Surprisingly, the information content of the crosslinked latent image remains

Viscous diffusion of vorticity in unsteady wall layers using the diffusion velocity concept

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strickland, J.H.; Kempka, S.N.; Wolfe, W.P.

1995-03-01

The primary purpose of this paper is to provide a careful evaluation of the diffusion velocity concept with regard to its ability to predict the diffusion of vorticity near a moving wall. A computer code BDIF has been written which simulates the evolution of the vorticity field near a wall of infinite length which is moving in an arbitrary fashion. The simulations generated by this code are found to give excellent results when compared to several exact solutions. We also outline a two-dimensional unsteady viscous boundary layer model which utilizes the diffusion velocity concept and is compatible with vortex methods.more » A primary goal of this boundary layer model is to minimize the number of vortices generated on the surface at each time step while achieving good resolution of the vorticity field near the wall. Preliminary results have been obtained for simulating a simple two-dimensional laminar boundary layer.« less

The Effect of Upstream Vane Wakes on Annular Diffuser Flows

NASA Astrophysics Data System (ADS)

Cherry, Erica; Padilla, Angelina; Elkins, Christopher; Eaton, John

2008-11-01

Experiments were performed to determine the sensitivity to inlet conditions of the flow in two annular diffusers. One of the diffusers was a conservative design typical of a diffuser directly upstream of the combustor in a jet engine. The other had the same length and inlet shape as the first diffuser but a larger area ratio and was meant to operate on the verge of separation. Each diffuser was connected to two different inlets, one containing a fully-developed channel flow, the other containing wakes from a row of airfoils. Three-component velocity measurements were taken on the flow in each inlet/diffuser combination using Magnetic Resonance Velocimetry. Results will be presented on the 3D velocity fields in the two diffusers and the effect of the airfoil wakes on separation and secondary flows.

Turbulent flow near the wall of a conical diffuser

NASA Astrophysics Data System (ADS)

Satyaprakash, B. R.; Azad, R. S.; Nagabushana, K. A.; Kassab, S. Z.

The turbulent flow in a conical diffuser is predicted adapting the boundary layer calculation method of Bradshaw, Ferris and Atwell. The predicted mean velocity and shear stress profiles, using the experimental data as initial input, agree well with the measured profiles. The universal low of the wall present at the inlet vahishes in the initial region and reappears later, but the width of validity is diminished considerably. The effect of divergence is present in the initial region of the diffuser only. This technique fails to predict beyond one half the total length of the diffuser.

Proton transfer and the diffusion of H+ and OH- ions along water wires.

PubMed

Lee, Song Hi; Rasaiah, Jayendran C

2013-09-28

Hydrogen and hydroxide ion transport in narrow carbon nanotubes (CNTs) of diameter 8.1 Å and lengths up to 582 Å are investigated by molecular dynamics simulations using a dissociating water model. The diffusion coefficients of the free ions in an open chain are significantly larger than in periodically replicated wires that necessarily contain D or L end defects, and both are higher than they are in bulk water. The free hydroxide ion diffuses faster than the free hydronium ion in short CNTs, unlike diffusion in liquid water, and both coefficients increase and converge to nearly the same value with increasing tube length. The diffusion coefficients of the two ions increase further when the tubes are immersed in a water reservoir and they move easily out of the tube, suggesting an additional pathway for proton transport via OH(-) ions in biological channels.

In-situ observation of the temperature and orientation dependence of the surface concentration of Ni adatoms deposited on Pd

NASA Astrophysics Data System (ADS)

Zimnik, Samantha; Dickmann, Marcel; Hugenschmidt, Christoph

2017-10-01

We report the direct observation of the in-situ temperature-dependent migration of Ni adatoms in Pd using Positron annihilation induced Auger Electron Spectroscopy (PAES). For this study, a single atomic layer of Ni was grown on Pd with the crystallographic orientations Pd(111), Pd(110) and Pd(100). The sample temperature was increased from room temperature to 350 °C and the intensity of the Ni and Pd signal was evaluated from the recorded PAES spectra. Due to the outstanding surface sensitivity of PAES a clear tendency for Pd segregation at the surface was observed for all samples. Moreover the activation temperature T0 for surface segregation was found to depend strongly on the surface orientation: We determined T0 to 172± 4 °C, 261± 12 °C and 326± 11 °C for Pd(111), Pd(100) and Pd(110), respectively.

Diffusion mechanism of non-interacting Brownian particles through a deformed substrate

NASA Astrophysics Data System (ADS)

Arfa, Lahcen; Ouahmane, Mehdi; El Arroum, Lahcen

2018-02-01

We study the diffusion mechanism of non-interacting Brownian particles through a deformed substrate. The study is done at low temperature for different values of the friction. The deformed substrate is represented by a periodic Remoissenet-Peyrard potential with deformability parameter s. In this potential, the particles (impurity, adatoms…) can diffuse. We ignore the interactions between these mobile particles consider them merely as non-interacting Brownian particles and this system is described by a Fokker-Planck equation. We solve this equation numerically using the matrix continued fraction method to calculate the dynamic structure factor S(q , ω) . From S(q , ω) some relevant correlation functions are also calculated. In particular, we determine the half-width line λ(q) of the peak of the quasi-elastic dynamic structure factor S(q , ω) and the diffusion coefficient D. Our numerical results show that the diffusion mechanism is described, depending on the structure of the potential, either by a simple jump diffusion process with jump length close to the lattice constant a or by a combination of a jump diffusion model with jump length close to lattice constant a and a liquid-like motion inside the unit cell. It shows also that, for different friction regimes and various potential shapes, the friction attenuates the diffusion mechanism. It is found that, in the high friction regime, the diffusion process is more important through a deformed substrate than through a non-deformed one.

Low-coverage surface diffusion in complex periodic energy landscapes: Analytical solution for systems with symmetric hops and application to intercalation in topological insulators

NASA Astrophysics Data System (ADS)

Gosálvez, Miguel A.; Otrokov, Mikhail M.; Ferrando, Nestor; Ryabishchenkova, Anastasia G.; Ayuela, Andres; Echenique, Pedro M.; Chulkov, Evgueni V.

2016-02-01

This is the first of two papers that introduce a general expression for the tracer diffusivity in complex, periodic energy landscapes with M distinct hop rates in one-, two-, and three-dimensional diluted systems (low-coverage, single-tracer limit). The present report focuses on the analysis of diffusion in systems where the end sites of the hops are located symmetrically with respect to the hop origins (symmetric hops), as encountered in many ideal surfaces and bulk materials. For diffusion in two dimensions, a number of formulas are presented for complex combinations of the different hops in systems with triangular, rectangular, and square symmetry. The formulas provide values in excellent agreement with kinetic Monte Carlo simulations, concluding that the diffusion coefficient can be directly determined from the proposed expressions without performing the simulations. Based on the diffusion barriers obtained from first-principles calculations and a physically meaningful estimate of the attempt frequencies, the proposed formulas are used to analyze the diffusion of Cu, Ag, and Rb adatoms on the surface and within the van der Waals (vdW) gap of a model topological insulator, Bi2Se3 . Considering the possibility of adsorbate intercalation from the terraces to the vdW gaps at morphological steps, we infer that, at low coverage and room temperature, (i) a majority of the Rb atoms bounce back at the steps and remain on the terraces, (ii) Cu atoms mostly intercalate into the vdW gap, the remaining fraction staying at the steps, and (iii) Ag atoms essentially accumulate at the steps and gradually intercalate into the vdW gap. These conclusions are in good qualitative agreement with previous experiments. The companion report (M. A. Gosálvez et al., Phys. Rev. B, submitted] extends the present study to the description of systems that contain asymmetric hops.

Polymer diffusion in the interphase between surface and solution.

PubMed

Weger, Lukas; Weidmann, Monika; Ali, Wael; Hildebrandt, Marcus; Gutmann, Jochen Stefan; Hoffmann-Jacobsen, Kerstin

2018-05-22

Total internal reflection fluorescence correlation spectroscopy (TIR-FCS) is applied to study the self-diffusion of polyethylene glycol solutions in the presence of weakly attractive interfaces. Glass coverslips modified with aminopropyl- and propyl-terminated silanes are used to study the influence of solid surfaces on polymer diffusion. A model of three phases of polymer diffusion allows to describe the experimental fluorescence autocorrelation functions. Besides the two-dimensional diffusion of adsorbed polymer on the substrate and three-dimensional free diffusion in bulk solution, a third diffusion time scale is observed with intermediate diffusion times. This retarded three-dimensional diffusion in solution is assigned to long range effects of solid surfaces on diffusional dynamics of polymers. The respective diffusion constants show Rouse scaling (D~N -1 ) indicating a screening of hydrodynamic interactions by the presence of the surface. Hence, the presented TIR-FCS method proves to be a valuable tool to investigate the effect of surfaces on polymer diffusion beyond the first adsorbed polymer layer on the 100 nm length scale.

Length divergence of the lattice thermal conductivity in suspended graphene nanoribbons

NASA Astrophysics Data System (ADS)

Majee, Arnab K.; Aksamija, Zlatan

2016-06-01

Thermal properties of graphene have attracted much attention, culminating in a recent measurement of its length dependence in ribbons up to 9 μ m long. In this paper, we use the improved Callaway model to solve the phonon Boltzmann transport equation while capturing both the resistive (umklapp, isotope, and edge roughness) and nonresistive (normal) contributions. We show that for lengths smaller than 100 μ m , scaling the ribbon length while keeping the width constant leads to a logarithmic divergence of thermal conductivity. The length dependence is driven primarily by a ballistic-to-diffusive transition in the in-plane (LA and TA) branches, while in the hydrodynamic regime when 10 μ m 100 μ m due to the coupling between in-plane and flexural modes. This coupling leads to renormalization of ZA phonon dispersion in the long-wavelength range, preventing further divergence of thermal conductivity. We also uncover a strong dependence on sample width, which we attribute to the interplay between nonresistive normal and diffusive edge scattering in the Poisseuille flow regime. We conclude that normal processes play a crucial role in the length and width dependence of thermal transport in graphene in the hydrodynamic regime and dictate the relative in-plane (LA+TA) to out-of-plane (ZA) contribution to transport.

Performance of an asymmetric short annular diffuser with a nondiverging inner wall using suction. [control of radial profiles of diffuser exit velocity

NASA Technical Reports Server (NTRS)

Juhasz, A.

1974-01-01

The performance of a short highly asymmetric annular diffuser equipped with wall bleed (suction) capability was evaluated at nominal inlet Mach numbers of 0.188, 0.264, and 0.324 with the inlet pressure and temperature at near ambient values. The diffuser had an area ratio of 2.75 and a length- to inlet-height ratio of 1.6. Results show that the radial profiles of diffuser exit velocity could be controlled from a severely hub peaked to a slightly tip biased form by selective use of bleed. At the same time, other performance parameters were also improved. These results indicate the possible application of the diffuser bleed technique to control flow profiles to gas turbine combustors.

Anisotropic diffusion of metabolites in peripheral nerve using diffusion weighted magnetic resonance spectroscopy at ultra-high field

NASA Astrophysics Data System (ADS)

Ellegood, Jacob; McKay, Ryan T.; Hanstock, Chris C.; Beaulieu, Christian

2007-01-01

Although the diffusivity and anisotropy of water has been investigated thoroughly in ordered axonal systems (i.e., nervous tissue), there have been very few studies on the directional dependence of diffusion of metabolites. In this study, the mean apparent diffusion coefficient (Trace/3 ADC) and fractional anisotropy (FA) values of the intracellular metabolites N-acetyl aspartate (NAA), creatine and phosphocreatine (tCr), choline (Cho), taurine (Tau), and glutamate and glutamine (Glx) were measured parallel and perpendicular to the length of excised frog sciatic nerve using a water suppressed, diffusion-weighted, spin-echo pulse sequence at 18.8 T. The degree of anisotropy (FA) of NAA (0.41 ± 0.09) was determined to be less than tCr (0.59 ± 0.07) and Cho (0.61 ± 0.11), which is consistent with previously reported human studies of white matter. In contrast, Glx diffusion was found to be almost isotropic with an FA value of 0.20 ± 0.06. The differences of FA between the metabolites is most likely due to their differing micro-environments and could be beneficial as an indicator of compartment specific changes with disease, information not readily available with water diffusion.

Intermode light diffusion in multimode optical waveguides with rough surfaces.

PubMed

Stepanov, S; Chaikina, E I; Leskova, T A; Méndez, E R

2005-06-01

A theoretical analysis of incoherent intermode light power diffusion in multimode dielectric waveguides with rough (corrugated) surfaces is presented. The correlation length a of the surface-profile variations is assumed to be sufficiently large (a less less than lambda/2pi) to permit light scattering into the outer space only from the modes close to the critical angles of propagation and yet sufficiently small (a less less than d, where d is the average width of the waveguide) to permit direct interaction between a given mode and a large number of neighboring ones. The cases of a one-dimensional (1D) slab waveguide and a two-dimensional cylindrical waveguide (optical fiber) are analyzed, and we find that in both cases the partial differential equations that govern the evolution of the angular light power profile propagating along the waveguide are 1D and of the diffusion type. However, whereas in the former case the effective conductivity coefficient proves to be linearly dependent on the transverse-mode wave number, in the latter one the linear dependence is for the effective diffusion coefficient. The theoretical predictions are in reasonable agreement with experimental results for the intermode power diffusion in multimode (700 x 700) optical fibers with etched surfaces. The characteristic length of dispersion of a narrow angular power profile evaluated from the correlation length and standard deviation of heights of the surface profile proved to be in good agreement with the experimentally observed changes in the output angular power profiles.

Stimulated echo diffusion tensor imaging (STEAM-DTI) with varying diffusion times as a probe of breast tissue.

PubMed

Teruel, Jose R; Cho, Gene Y; Moccaldi Rt, Melanie; Goa, Pål E; Bathen, Tone F; Feiweier, Thorsten; Kim, Sungheon G; Moy, Linda; Sigmund, Eric E

2017-01-01

To explore the application of diffusion tensor imaging (DTI) for breast tissue and breast pathologies using a stimulated-echo acquisition mode (STEAM) with variable diffusion times. In this Health Insurance Portability and Accountability Act-compliant study, approved by the local institutional review board, eight patients and six healthy volunteers underwent an MRI examination at 3 Tesla including STEAM-DTI with several diffusion times ranging from 68.5 to 902.5 ms. A DTI model was fitted to the data for each diffusion time, and parametric maps of mean diffusivity, fractional anisotropy, axial diffusivity, and radial diffusivity were computed for healthy fibroglandular tissue (FGT) and lesions. The median value of radial diffusivity for FGT was fitted to a linear decay to obtain an estimation of the surface-to-volume ratio, from which the radial diameter was calculated. For healthy FGT, radial diffusivity presented a linear decay with the square root of the diffusion time resulting in a range of estimated radial diameters from 202 to 496 µm, while axial diffusivity presented a nearly time-independent diffusion. Residual fat signal was reduced at longer diffusion times due to the shorter T1 of fat. Residual fat signal to the overall signal in the healthy volunteers' FGT was found to range from 2.39% to 2.55% (shortest mixing time), and from 0.40% to 0.51% (longest mixing time) for the b500 images. The use of variable diffusion times may provide an in vivo noninvasive tool to probe diffusion lengths in breast tissue and breast pathology, and might aid by improving fat suppression at longer diffusion times. 2 J. Magn. Reson. Imaging 2017;45:84-93. © 2016 International Society for Magnetic Resonance in Medicine.

Influence of annealing temperature on the Dy diffusion process in NdFeB magnets

NASA Astrophysics Data System (ADS)

Hu, Sheng-qing; Peng, Kun; Chen, Hong

2017-03-01

Sintered NdFeB magnets were coated with a layer of Dy metal using electron beam evaporation method and then annealed at various temperatures to investigate the temperature dependence of Dy diffusion process in NdFeB magnets. A Dy-rich phase was observed along the grain boundaries after the grain boundary diffusion process, the diffusion coefficients of various temperatures were obtained, the diffusion coefficients of Dy along the grain boundaries at 800 °C and 900 °C were determined to be 9.8×10-8 cm2 s-1 and 2.4×10-7 cm2 s-1, respectively. The diffusion length depended on the annealing temperature and the maximum diffusion length of approximately 1.8 mm and 3.0 mm can be obtained after annealing at 800 °C and 900 °C for 8 h. Higher diffusion temperature results in the diffusion not only along the grain boundaries but also into grains and then decrease in magnetic properties. The optimum annealing conditions can be determined as 900 °C for 8 h. The coercivity was improved from 1040 kA/m to 1450 kA/m and its magnetization has no significant reduction after the grain boundary diffusion process at the optimum annealing conditions.

Surface effects on exciton diffusion in non polar ZnO/ZnMgO heterostructures

NASA Astrophysics Data System (ADS)

Sakr, G.; Sartel, C.; Sallet, V.; Lusson, A.; Patriarche, G.; Galtier, P.; Barjon, J.

2017-12-01

The diffusion of excitons injected in ZnO/Zn0.92Mg0.08O quantum well heterostructures grown by metal-organic-vapor-phase-epitaxy on non-polar ZnO substrates is investigated at room temperature. Cathodoluminescence linescans in a field-emission-gun scanning-electron-microscope are performed across cleaved cross-sections. A 55 nm diffusion length is assessed for excitons in bulk ZnMgO. When prepared as small angle bevels using focused ion beam (FIB), the effective diffusion length of excitons is shown to decrease down to 8 nm in the thinner part of the slab. This effect is attributed to non-radiative surface recombinations, with a 7  ×  104 cm s-1 recombination velocity estimated at the FIB-machined ZnMgO surface. The strong reduction of the diffusion extent in such thin lamellae usually used for transmission electron microscopy could be use improve the spatial resolution of cathodoluminescence images, often limited by diffusion processes.

Non-Arrhenius temperature dependence of the island density of one-dimensional Al chains on Si(100): A kinetic Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albia, Jason R.; Albao, Marvin A., E-mail: maalbao@uplb.edu.ph

Classical nucleation theory predicts that the evolution of mean island density with temperature during growth in one-dimensional systems obeys the Arrhenius relation. In this study, kinetic Monte Carlo simulations of a suitable atomistic lattice-gas model were performed to investigate the experimentally observed non-Arrhenius scaling behavior of island density in the case of one-dimensional Al islands grown on Si(100). Previously, it was proposed that adatom desorption resulted in a transition temperature signaling the departure from classical predictions. Here, the authors demonstrate that desorption above the transition temperature is not possible. Instead, the authors posit that the existence of a transition temperaturemore » is due to a combination of factors such as reversibility of island growth, presence of C-defects, adatom diffusion rates, as well as detachment rates at island ends. In addition, the authors show that the anomalous non-Arrhenius behavior vanishes when adatom binds irreversibly with C-defects as observed in In on Si(100) studies.« less

Dynamics of an Unsteady Diffusion Flame: Effects of Heat Release and Gravity

DTIC Science & Technology

1990-09-27

UNSTEADY DIFFUSION FLAME: EFFECTS OF HEAT RELEASE AND GRAVITY INTRODUCTION Experiments on laminar diffusion flames have shown that gravity affects the flame ... length and width as well as its extinction characteristics (1-4). These studies have been conducted in drop towers and have focused on fuel jets with

Simulations of singlet exciton diffusion in organic semiconductors: a review

DOE PAGES

Bjorgaard, Josiah A.; Kose, Muhammet Erkan

2014-12-22

Our review describes the various aspects of simulation strategies for exciton diffusion in condensed phase thin films of organic semiconductors. Several methods for calculating energy transfer rate constants are discussed along with procedures for how to account for energetic disorder. Exciton diffusion can be modelled by using kinetic Monte-Carlo methods or master equations. Recent literature on simulation efforts for estimating exciton diffusion lengths of various conjugated polymers and small molecules are introduced. Moreover, these studies are discussed in the context of the effects of morphology on exciton diffusion and the necessity of accurate treatment of disorder for comparison of simulationmore » results with those of experiment.« less

Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets.

PubMed

Bai, Peng; Haldoupis, Emmanuel; Dauenhauer, Paul J; Tsapatsis, Michael; Siepmann, J Ilja

2016-08-23

Introducing mesoporosity to conventional microporous sorbents or catalysts is often proposed as a solution to enhance their mass transport rates. Here, we show that diffusion in these hierarchical materials is more complex and exhibits non-monotonic dependence on sorbate loading. Our atomistic simulations of n-hexane in a model system containing microporous nanosheets and mesopore channels indicate that diffusivity can be smaller than in a conventional zeolite with the same micropore structure, and this observation holds true even if we confine the analysis to molecules completely inside the microporous nanosheets. Only at high sorbate loadings or elevated temperatures, when the mesopores begin to be sufficiently populated, does the overall diffusion in the hierarchical material exceed that in conventional microporous zeolites. Our model system is free of structural defects, such as pore blocking or surface disorder, that are typically invoked to explain slower-than-expected diffusion phenomena in experimental measurements. Examination of free energy profiles and visualization of molecular diffusion pathways demonstrates that the large free energy cost (mostly enthalpic in origin) for escaping from the microporous region into the mesopores leads to more tortuous diffusion paths and causes this unusual transport behavior in hierarchical nanoporous materials. This knowledge allows us to re-examine zero-length-column chromatography data and show that these experimental measurements are consistent with the simulation data when the crystallite size instead of the nanosheet thickness is used for the nominal diffusional length.

Electrochemical Impedance Imaging via the Distribution of Diffusion Times

NASA Astrophysics Data System (ADS)

Song, Juhyun; Bazant, Martin Z.

2018-03-01

We develop a mathematical framework to analyze electrochemical impedance spectra in terms of a distribution of diffusion times (DDT) for a parallel array of random finite-length Warburg (diffusion) or Gerischer (reaction-diffusion) circuit elements. A robust DDT inversion method is presented based on complex nonlinear least squares regression with Tikhonov regularization and illustrated for three cases of nanostructured electrodes for energy conversion: (i) a carbon nanotube supercapacitor, (ii) a silicon nanowire Li-ion battery, and (iii) a porous-carbon vanadium flow battery. The results demonstrate the feasibility of nondestructive "impedance imaging" to infer microstructural statistics of random, heterogeneous materials.

Electrochemical Impedance Imaging via the Distribution of Diffusion Times.

PubMed

Song, Juhyun; Bazant, Martin Z

2018-03-16

We develop a mathematical framework to analyze electrochemical impedance spectra in terms of a distribution of diffusion times (DDT) for a parallel array of random finite-length Warburg (diffusion) or Gerischer (reaction-diffusion) circuit elements. A robust DDT inversion method is presented based on complex nonlinear least squares regression with Tikhonov regularization and illustrated for three cases of nanostructured electrodes for energy conversion: (i) a carbon nanotube supercapacitor, (ii) a silicon nanowire Li-ion battery, and (iii) a porous-carbon vanadium flow battery. The results demonstrate the feasibility of nondestructive "impedance imaging" to infer microstructural statistics of random, heterogeneous materials.

Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties

NASA Astrophysics Data System (ADS)

Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.

2014-11-01

We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013), 10.1103/PhysRevLett.111.110601]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self- and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self- and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1 /L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting.

Room temperature spin diffusion in (110) GaAs/AlGaAs quantum wells

PubMed Central

2011-01-01

Transient spin grating experiments are used to investigate the electron spin diffusion in intrinsic (110) GaAs/AlGaAs multiple quantum well at room temperature. The measured spin diffusion length of optically excited electrons is about 4 μm at low spin density. Increasing the carrier density yields both a decrease of the spin relaxation time and the spin diffusion coefficient Ds. PMID:21711662

Diffusing wave spectroscopy in Maxwellian fluids.

PubMed

Galvan-Miyoshi, J; Delgado, J; Castillo, R

2008-08-01

We present a critical assessment of the diffusing wave spectroscopy (DWS) technique for obtaining the characteristic lengths and for measuring the loss and storage moduli of a reasonable well-known wormlike micelle (WM) system. For this purpose, we tracked the Brownian motion of particles using DWS embedded in a Maxwellian fluid constituted by a wormlike micellar solution made of cetyltrimethylammonium bromide (CTAB), sodium salicylate (NaSal), and water. We found that the motion of particles was governed by the viscosity of the solvent at short times and by the stress relaxation mechanisms of the giant micelles at longer times. From the time evolution of the mean square displacement of particles, we could obtain for the WM solution the cage size where each particle is harmonically bound at short times, the long-time diffusion coefficient, and experimental values for the exponent that accounts for the broad spectrum of relaxation times at the plateau onset time found in the (deltar2(t)) vs. time curves. In addition, from the (deltar2(t)) vs. time curves, we obtained G'(omega) and G"(omega) for the WM solutions. All the DWS microreological information allowed us to estimate the characteristic lengths of the WM network. We compare our DWS microrheological results and characteristic lengths with those obtained with mechanical rheometers at different NaSal/CTAB concentration ratios and temperatures.

Temperature effects on the atomic structure and kinetics in single crystal electrochemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gründer, Yvonne; Markovic, Nenad M.; Thompson, Paul

2015-01-01

The influence of temperature on the atomic structure at the electrochemical interface has been studied using in-situ surface x-ray scattering (SXS) during the formation of metal monolayers on a Au(111) electrode. For the surface reconstruction of Au(111), higher temperatures increase the mobility of surface atoms in the unreconstructed phase which then determines the surface ordering during the formation of the reconstruction. For the underpotential deposition (UPD) systems, the surface diffusion of the depositing metal adatoms is significantly reduced at low temperatures which results in the frustration of ordered structures in the case of Cu UPD, occurring on a Br-modified surface,more » and in the formation of a disordered Ag monolayer during Ag UPD. The results indicate that temperature changes affect the mass transport and diffusion of metal adatoms on the electrode surface. This demonstrates the importance of including temperature as a variable in studying surface structure and reactions at the electrochemical interface.« less

Charged Particle Diffusion in Isotropic Random Static Magnetic Fields

NASA Astrophysics Data System (ADS)

Subedi, P.; Sonsrettee, W.; Matthaeus, W. H.; Ruffolo, D. J.; Wan, M.; Montgomery, D.

2013-12-01

Study of the transport and diffusion of charged particles in a turbulent magnetic field remains a subject of considerable interest. Research has most frequently concentrated on determining the diffusion coefficient in the presence of a mean magnetic field. Here we consider Diffusion of charged particles in fully three dimensional statistically isotropic magnetic field turbulence with no mean field which is pertinent to many astrophysical situations. We classify different regions of particle energy depending upon the ratio of Larmor radius of the charged particle to the characteristic outer length scale of turbulence. We propose three different theoretical models to calculate the diffusion coefficient each applicable to a distinct range of particle energies. The theoretical results are compared with those from computer simulations, showing very good agreement.

Structural Changes in Self-Catalyzed Adsorption of Carbon Monoxide on 1,4-Phenylene Diisocyanide Modified Au(111)

DOE PAGES

Kestell, John; Boscoboinik, J. Anibal; Cheng, Lanxia; ...

2015-07-23

The self-accelerated adsorption of CO on 1,4-phenylene diisocyanide (PDI)-derived oligomers on Au(111) is explored by reflection–absorption infrared spectroscopy and scanning tunneling microscopy. PDI incorporates gold adatoms from the Au(111) surface to form one-dimensional —(Au–PDI) n— chains that can also connect between gold nanoparticles on mica to form a conductive pathway between them. CO adsorption occurs in two stages; it first adsorbs adjacent to the oligomers that move to optimize CO adsorption. Further CO exposure induces PDI decoordination to form Au–PDI adatom complexes thereby causing the conductivity of a PDI-linked gold nanoparticle array on mica to decrease to act as amore » chemically drive molecular switch. This simple system enables the adsorption process to be explored in detail. DFT calculations reveal that both the —(Au–PDI) n— oligomer chain and the Au–PDI adatom complex are stabilized by coadsorbed CO. A kinetic “foot-in-the-door” model is proposed in which fluctuations in PDI coordination allow CO to diffuse into the gap between gold adatoms to prevent the PDI from reattaching, thereby allowing additional CO to adsorb, to provide kinetic model for allosteric CO adsorption on PDI-covered gold.« less

An improved procedure for determining grain boundary diffusion coefficients from averaged concentration profiles

NASA Astrophysics Data System (ADS)

Gryaznov, D.; Fleig, J.; Maier, J.

2008-03-01

Whipple's solution of the problem of grain boundary diffusion and Le Claire's relation, which is often used to determine grain boundary diffusion coefficients, are examined for a broad range of ratios of grain boundary to bulk diffusivities Δ and diffusion times t. Different reasons leading to errors in determining the grain boundary diffusivity (DGB) when using Le Claire's relation are discussed. It is shown that nonlinearities of the diffusion profiles in lnCav-y6/5 plots and deviations from "Le Claire's constant" (-0.78) are the major error sources (Cav=averaged concentration, y =coordinate in diffusion direction). An improved relation (replacing Le Claire's constant) is suggested for analyzing diffusion profiles particularly suited for small diffusion lengths (short times) as often required in diffusion experiments on nanocrystalline materials.

Narrow groove welding gas diffuser assembly and welding torch

DOEpatents

Rooney, Stephen J.

2001-01-01

A diffuser assembly is provided for narrow groove welding using an automatic gas tungsten arc welding torch. The diffuser assembly includes a manifold adapted for adjustable mounting on the welding torch which is received in a central opening in the manifold. Laterally extending manifold sections communicate with a shield gas inlet such that shield gas supplied to the inlet passes to gas passages of the manifold sections. First and second tapered diffusers are respectively connected to the manifold sections in fluid communication with the gas passages thereof. The diffusers extend downwardly along the torch electrode on opposite sides thereof so as to release shield gas along the length of the electrode and at the distal tip of the electrode. The diffusers are of a transverse width which is on the order of the thickness of the electrode so that the diffusers can, in use, be inserted into a narrow welding groove before and after the electrode in the direction of the weld operation.

Post-processing interstitialcy diffusion from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Bhardwaj, U.; Bukkuru, S.; Warrier, M.

2016-01-01

An algorithm to rigorously trace the interstitialcy diffusion trajectory in crystals is developed. The algorithm incorporates unsupervised learning and graph optimization which obviate the need to input extra domain specific information depending on crystal or temperature of the simulation. The algorithm is implemented in a flexible framework as a post-processor to molecular dynamics (MD) simulations. We describe in detail the reduction of interstitialcy diffusion into known computational problems of unsupervised clustering and graph optimization. We also discuss the steps, computational efficiency and key components of the algorithm. Using the algorithm, thermal interstitialcy diffusion from low to near-melting point temperatures is studied. We encapsulate the algorithms in a modular framework with functionality to calculate diffusion coefficients, migration energies and other trajectory properties. The study validates the algorithm by establishing the conformity of output parameters with experimental values and provides detailed insights for the interstitialcy diffusion mechanism. The algorithm along with the help of supporting visualizations and analysis gives convincing details and a new approach to quantifying diffusion jumps, jump-lengths, time between jumps and to identify interstitials from lattice atoms.

Time and length scales within a fire and implications for numerical simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

TIESZEN,SHELDON R.

2000-02-02

A partial non-dimensionalization of the Navier-Stokes equations is used to obtain order of magnitude estimates of the rate-controlling transport processes in the reacting portion of a fire plume as a function of length scale. Over continuum length scales, buoyant times scales vary as the square root of the length scale; advection time scales vary as the length scale, and diffusion time scales vary as the square of the length scale. Due to the variation with length scale, each process is dominant over a given range. The relationship of buoyancy and baroclinc vorticity generation is highlighted. For numerical simulation, first principlesmore » solution for fire problems is not possible with foreseeable computational hardware in the near future. Filtered transport equations with subgrid modeling will be required as two to three decades of length scale are captured by solution of discretized conservation equations. By whatever filtering process one employs, one must have humble expectations for the accuracy obtainable by numerical simulation for practical fire problems that contain important multi-physics/multi-length-scale coupling with up to 10 orders of magnitude in length scale.« less

Phase separation and defect formation in stable, metastable, and unstable GaInAsSb alloys for infrared applications

NASA Astrophysics Data System (ADS)

Yildirim, Asli

GaInAsSb is a promising material for mid-infrared devices such as lasers and detectors because it is a direct band gap material with large radiative coefficient and a cut-off wavelength that can be varied across the mid-infrared (from 1.7 to 4.9 mum) while remaining lattice matched to GaSb. On the other hand, the potential of the alloy is hampered by predicted ranges of concentration where the constituents of the alloy become immiscible when the crystal is grown near thermodynamic equilibrium at typical growth temperatures. There have been efforts to extend the wavelength of GaInAsSb alloys through such techniques as digital alloy growth and non-equilibrium growth, but most of the compositional range has for a long time been inaccessible due to immiscibility challenges. Theoretical studies also supported the existence of thermodynamic immiscibility gaps for non-equilibrium growth conditions. Lower growth temperatures lead to shorther adatom diffusion length. While a shorter adatom diffusion length suppresses phase separation, too short an adatom length is associated with increased defect formation and eventually loss of crystallinity. On the other hand, hotter growth temperatures move epitaxial growth closer to thermodynamic equilib- rium conditions, and will eventually cause phase separation to occur. In this study thick 2 um; bulk GaInAsSb layers lattice-matched to GaSb substrates were grown across the entire (lattice-matched) compositional range at low growth temperatures (450° C), including the immiscibility region, when grown under non-equilibrium conditions with MBE. High quality epitaxial layers were grown for all compositions, as evidenced by smooth morphology (atomic force microscopy), high structural quality (X-ray diffraction), low alloy fluctuactions (electron dispersive spectroscopy in cross sectioned samples), and bright room temperature photoluminescence. Because initial theoretical efforts have suggessted that lattice strain can influence layer

Sound propagation in street canyons: comparison between diffusely and geometrically reflecting boundaries

PubMed

Kang

2000-03-01

This paper systematically compares the sound fields in street canyons with diffusely and geometrically reflecting boundaries. For diffuse boundaries, a radiosity-based theoretical/computer model has been developed. For geometrical boundaries, the image source method has been used. Computations using the models show that there are considerable differences between the sound fields resulting from the two kinds of boundaries. By replacing diffuse boundaries with geometrical boundaries, the sound attenuation along the length becomes significantly less; the RT30 is considerably longer; and the extra attenuation caused by air or vegetation absorption is reduced. There are also some similarities between the sound fields under the two boundary conditions. For example, in both cases the sound attenuation along the length with a given amount of absorption is the highest if the absorbers are arranged on one boundary and the lowest if they are evenly distributed on all boundaries. Overall, the results suggest that, from the viewpoint of urban noise reduction, it is better to design the street boundaries as diffusely reflective rather than acoustically smooth.

Fabrication and analysis of cylindrical diffusing optical fiber probe for photodynamic therapy in cancer treatment

NASA Astrophysics Data System (ADS)

Park, Gaye; Lee, HyeYeon; Cho, HyungSu; Kim, DaeYoung; Han, JaeWan; Ouh, ChiHwan; Jung, ChangHyun

2018-02-01

The treatment using photodynamic therapy (PDT) among cancer treatment methods shows remedial value in various cancers. The optical fiber probe infiltrates into affected parts of the tissues that are difficult to access, such as pancreatic cancer, carcinoma of extrahepatic bile duct, prostate cancer, and bladder cancer by using endoscopic retrograde cholangiopancreatography (ERCP) and endoscopic ultrasonography (EUS) with various types of diffusing tips. In this study, we developed cylindrical diffusing optical fiber probe (CDOFP) for PDT, manufactured ball-shaped end which is easily infiltrated into tissues with diffusing length ranging from 10mm to 40mm through precision laser processing, and conducted beam profile characterization of manufactured CDOFP. Also, chemical reaction between photo-sensitizer and laser in PDT is important, and hence the thermal effect in tissues as per diffusing length of probe was also studied as it was used in a recent study.

A multi-resolution analysis of lidar-DTMs to identify geomorphic processes from characteristic topographic length scales

NASA Astrophysics Data System (ADS)

Sangireddy, H.; Passalacqua, P.; Stark, C. P.

2013-12-01

Characteristic length scales are often present in topography, and they reflect the driving geomorphic processes. The wide availability of high resolution lidar Digital Terrain Models (DTMs) allows us to measure such characteristic scales, but new methods of topographic analysis are needed in order to do so. Here, we explore how transitions in probability distributions (pdfs) of topographic variables such as (log(area/slope)), defined as topoindex by Beven and Kirkby[1979], can be measured by Multi-Resolution Analysis (MRA) of lidar DTMs [Stark and Stark, 2001; Sangireddy et al.,2012] and used to infer dominant geomorphic processes such as non-linear diffusion and critical shear. We show this correlation between dominant geomorphic processes to characteristic length scales by comparing results from a landscape evolution model to natural landscapes. The landscape evolution model MARSSIM Howard[1994] includes components for modeling rock weathering, mass wasting by non-linear creep, detachment-limited channel erosion, and bedload sediment transport. We use MARSSIM to simulate steady state landscapes for a range of hillslope diffusivity and critical shear stresses. Using the MRA approach, we estimate modal values and inter-quartile ranges of slope, curvature, and topoindex as a function of resolution. We also construct pdfs at each resolution and identify and extract characteristic scale breaks. Following the approach of Tucker et al.,[2001], we measure the average length to channel from ridges, within the GeoNet framework developed by Passalacqua et al.,[2010] and compute pdfs for hillslope lengths at each scale defined in the MRA. We compare the hillslope diffusivity used in MARSSIM against inter-quartile ranges of topoindex and hillslope length scales, and observe power law relationships between the compared variables for simulated landscapes at steady state. We plot similar measures for natural landscapes and are able to qualitatively infer the dominant geomorphic

Two-particle diffusion and locality assumption

NASA Astrophysics Data System (ADS)

Nicolleau, F.; Yu, G.

2004-07-01

A three-dimensional kinematic simulation (KS) model is used to study one- and two-particle diffusion in turbulent flows. The energy spectrum E(k) takes a power law form E(k)˜k-p. The value of this power p is varied from 1.2 to 3, so that its effects on the diffusion of one and two particles can be studied. The two-particle diffusion behaves differently depending on whether the two-particle separation is larger or smaller than the smallest scale of turbulence (Kolmogorov length scale η). When the two-particle mean square separation <Δ2(t)> is smaller than η2 it experiences a time exponential growth <Δ2(t)>=Δ02eγ(t/tη) but for a very short time. For longer times, when η2<<Δ2(t)>diffusivity d/dt<Δ2(t)>. In this inertial range we observe that d/dt<Δ2(t)>={a ln(<Δ(t)2>1/2/η)+b}u'L(η/L)(p+1)/2(<Δ(t)2>1/2/η)(p+1)/2 for p⩽3. For Δ0/η≫1 a=0, but a≠0 for Δ0/η⩽1 and as a consequence the pair diffusion cannot have lost its dependence on the initial separation during the exponential growth, i.e., γ is a function of Δ0/η. Our modified Richardson law is compared with two other proposed modifications to Richardson's power law, namely the virtual time [G. K. Batchelor, Proc. Cambridge Philos. Soc. 48, 345 (1952)] and the correction factor [F. Nicolleau and J. C. Vassilicos, Phys. Rev. Lett. 90, 245003 (2003)]. Further investigations on two-particle diffusion when p=3 give an excellent agreement with the experimental results in P. Morel and M. Larchevêque, J. Atmos. Sci. 31 (1974) for atmospheric turbulent flows. Finally, using two different combined power law energy spectra in KS, the isotropic small scales are found to have no significant role when their largest scale lT is less than 10 times the Kolmogorov length scale η.

Does a Growing Static Length Scale Control the Glass Transition?

NASA Astrophysics Data System (ADS)

Wyart, Matthieu; Cates, Michael E.

2017-11-01

Several theories of the glass transition propose that the structural relaxation time τα is controlled by a growing static length scale ξ that is determined by the free energy landscape but not by the local dynamic rules governing its exploration. We argue, based on recent simulations using particle-radius-swap dynamics, that only a modest factor in the increase in τα on approach to the glass transition may stem from the growth of a static length, with a vastly larger contribution attributable, instead, to a slowdown of local dynamics. This reinforces arguments that we base on the observed strong coupling of particle diffusion and density fluctuations in real glasses.

Vertical length scale selection for pancake vortices in strongly stratified viscous fluids

NASA Astrophysics Data System (ADS)

Godoy-Diana, Ramiro; Chomaz, Jean-Marc; Billant, Paul

2004-04-01

The evolution of pancake dipoles of different aspect ratio is studied in a stratified tank experiment. Two cases are reported here for values of the dipole initial aspect ratio alpha_0 = L_v/L_h (where L_v and L_h are vertical and horizontal length scales, respectively) of alpha_0 = 0.4 (case I) and alpha_0 = 1.2 (case II). In the first case, the usual decay scenario is observed where the dipole diffuses slowly with a growing thickness and a decaying circulation. In case II, we observed a regime where the thickness of the dipole decreases and the circulation in the horizontal mid-plane of the vortices remains constant. We show that this regime where the vertical length scale decreases can be explained by the shedding of two boundary layers at the top and bottom of the dipole that literally peel off vorticity layers. Horizontal advection and vertical diffusion cooperate in this regime and the decrease towards the viscous vertical length scale delta = L_hRe(-1/2) occurs on a time scale alpha_0 Re(1/2) T_A, T_A being the advection time L_h/U. From a scaling analysis of the equations for a stratified viscous fluid in the Boussinesq approximation, two dominant balances depending on the parameter R = ReF_h(2) are discussed, where F_h = U/NL_h is the horizontal Froude number and Re = UL_h/nu is the Reynolds number, U, N and nu being, respectively, the translation speed of the dipole, the Brunt Väisälä frequency and the kinematic viscosity. When R≫ 1 the vertical length scale is determined by buoyancy effects to be of order L_b = U/N. The experiments presented in this paper pertain to the case of small R, where viscous effects govern the selection of the vertical length scale. We show that if initially L_v ≤ delta, the flow diffuses on the vertical (case I), while if L_v ≫ delta (case II), vertically sheared horizontal advection decreases the vertical length scale down to delta. This viscous regime may explain results from experiments and numerical simulations on

Hydrogen and hydrocarbon diffusion flames in a weightless environment

NASA Technical Reports Server (NTRS)

Haggard, J. B., Jr.; Cochran, T. H.

1973-01-01

An experimental investigation was performed on laminar hydrogen-, ethylene-, and propylene-air diffusion burning in a weightless environment. The flames burned on nozzles with radii ranging from 0.051 to 0.186 cm with fuel Reynolds numbers at the nozzle exit from 9 to 410. Steady-state diffusion flames existed in a weightless environment for all the fuels tested. A correlation was obtained for their axial length as a function of Schmidt number, Reynolds numbers, and stoichiometric mole fraction. The maximum flame radii were correlated with the ratio of nozzle radius to average fuel velocity. The flames of ethylene and propylene on nozzles with radii 0.113 or larger appeared to be constantly changing color and/or length throughout the test. No extinguishment was observed for any of the gases tested within the 2.2 seconds of weightlessness.

Predicting extracapsular involvement in prostate cancer through the tumor contact length and the apparent diffusion coefficient.

PubMed

Granja, M F; Pedraza, C M; Flórez, D C; Romero, J A; Palau, M A; Aguirre, D A

To evaluate the diagnostic performance of the length of the tumor contact with the capsule (LTC) and the apparent diffusion coefficient (ADC) map in the prediction of microscopic extracapsular extension in patients with prostate cancer who are candidates for radical prostatectomy. We used receiver operating curves to retrospectively study the diagnostic performance of the ADC map and the LTC as predictors of microscopic extracapsular extension in 92 patients with prostate cancer and moderate to high risk who were examined between May 2011 and December 2013. The optimal cutoff for the ADC map was 0.87× 10 -3 mm 2 /s, which yielded an area under the ROC curve of 72% (95% CI: 57%-86%), corresponding to a sensitivity of 83% and a specificity of 61%. The optimal cutoff for the LTC was 17.5mm, which yielded an area under the ROC curve of 74% (95% CI: 61%-87%), corresponding to a sensitivity of 91% and a specificity of 57%. Combining the two criteria improved the diagnostic performance, yielding an area under the ROC curve of 77% (95% CI: 62%-92%), corresponding to a sensitivity of 77% and a specificity of 61%. We elaborated a logistic regression model, obtaining an area under the ROC curve of 82% (95% CI: 73%-93%). Using quantitative measures improves the diagnostic accuracy of multiparametric magnetic resonance imaging in the staging of prostate cancer. The values of the ADC and LTC were predictors of microscopic extracapsular extension, and the best results were obtained when both values were used in combination. Copyright © 2017 SERAM. Publicado por Elsevier España, S.L.U. All rights reserved.

Diffuse-charge dynamics of ionic liquids in electrochemical systems.

PubMed

Zhao, Hui

2011-11-01

We employ a continuum theory of solvent-free ionic liquids accounting for both short-range electrostatic correlations and steric effects (finite ion size) [Bazant et al., Phys. Rev. Lett. 106, 046102 (2011)] to study the response of a model microelectrochemical cell to a step voltage. The model problem consists of a 1-1 symmetric ionic liquid between two parallel blocking electrodes, neglecting any transverse transport phenomena. Matched asymptotic expansions in the limit of thin double layers are applied to analyze the resulting one-dimensional equations and study the overall charge-time relation in the weakly nonlinear regime. One important conclusion is that our simple scaling analysis suggests that the length scale √(λ*(D)l*(c)) accurately characterizes the double-layer structure of ionic liquids with strong electrostatic correlations where l*(c) is the electrostatic correlation length (in contrast, the Debye screening length λ*(D) is the primary double-layer length for electrolytes) and the response time of λ(D)(*3/2)L*/(D*l(c)(1/2)) (not λ*(D)L*/D* that is the primary charging time of electrolytes) is the correct charging time scale of ionic liquids with strong electrostatic correlations where D* is the diffusivity and L* is the separation length of the cell. With these two new scales, data of both electric potential versus distance from the electrode and the total diffuse charge versus time collapse onto each individual master curve in the presence of strong electrostatic correlations. In addition, the dependance of the total diffuse charge on steric effects, short-range correlations, and driving voltages is thoroughly examined. The results from the asymptotic analysis are compared favorably with those from full numerical simulations. Finally, the absorption of excess salt by the double layer creates a depletion region outside the double layer. Such salt depletion may bring a correction to the leading order terms and break down the weakly nonlinear

Coiled to diffuse: Brownian motion of a helical bacterium.

PubMed

Butenko, Alexander V; Mogilko, Emma; Amitai, Lee; Pokroy, Boaz; Sloutskin, Eli

2012-09-11

We employ real-time three-dimensional confocal microscopy to follow the Brownian motion of a fixed helically shaped Leptospira interrogans (LI) bacterium. We extract from our measurements the translational and the rotational diffusion coefficients of this bacterium. A simple theoretical model is suggested, perfectly reproducing the experimental diffusion coefficients, with no tunable parameters. An older theoretical model, where edge effects are neglected, dramatically underestimates the observed rates of translation. Interestingly, the coiling of LI increases its rotational diffusion coefficient by a factor of 5, compared to a (hypothetical) rectified bacterium of the same contour length. Moreover, the translational diffusion coefficients would have decreased by a factor of ~1.5, if LI were rectified. This suggests that the spiral shape of the spirochaete bacteria, in addition to being employed for their active twisting motion, may also increase the ability of these bacteria to explore the surrounding fluid by passive Brownian diffusion.

Nano-sized Adsorbate Structure Formation in Anisotropic Multilayer System

NASA Astrophysics Data System (ADS)

Kharchenko, Vasyl O.; Kharchenko, Dmitrii O.; Yanovsky, Vladimir V.

2017-05-01

In this article, we study dynamics of adsorbate island formation in a model plasma-condensate system numerically. We derive the generalized reaction-diffusion model for adsorptive multilayer system by taking into account anisotropy in transfer of adatoms between neighbor layers induced by electric field. It will be found that with an increase in the electric field strength, a structural transformation from nano-holes inside adsorbate matrix toward separated nano-sized adsorbate islands on a substrate is realized. Dynamics of adsorbate island sizes and corresponding distributions are analyzed in detail. This study provides an insight into details of self-organization of adatoms into nano-sized adsorbate islands in anisotropic multilayer plasma-condensate systems.

DIFF--A 7090 Fortran Program to Determine Neutron Diffusion Constants Relating to a Six-Group Calculation; DIFF--UN PROGRAMME FOR TRAN 7090 POUR DETERMINER LES CONSTANTES DE DIFFUSION NEUTRONIQUE RELATIVES A UN CALCUL A SIX GROUPES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plelnevaux, C.

The computer program DIFF, in Fortran for the IBM 7090, for calculating the neutron diffusion coefficients and attenuation areas (L/sup 2/) necessary for multigroup diffusion calculations for reactor shielding is described. Diffusion coefficients and values of the inverse attenuation length are given for a six group calculation for several interesting shielding materials. (D.C.W.)

Engineering elliptical spin-excitations by complex anisotropy fields in Fe adatoms and dimers on Cu(111)

NASA Astrophysics Data System (ADS)

Guimarães, Filipe S. M.; dos Santos Dias, Manuel; Schweflinghaus, Benedikt; Lounis, Samir

2017-10-01

We investigate the dynamics of Fe adatoms and dimers deposited on the Cu(111) metallic surface in the presence of spin-orbit coupling, within time-dependent density functional theory. The ab initio results provide material-dependent parameters that can be used in semiclassical approaches, which are used for insightful interpretations of the excitation modes. By manipulating the surroundings of the magnetic elements, we show that elliptical precessional motion may be induced through the modification of the magnetic anisotropy energy. We also demonstrate how different kinds of spin precession are realized, considering the symmetry of the magnetic anisotropy energy, the ferro- or antiferromagnetic nature of the exchange coupling between the impurities, and the strength of the magnetic damping. In particular, the normal modes of a dimer depend on the initial magnetic configuration, changing drastically by going from a ferromagnetic metastable state to the antiferromagnetic ground state. By taking into account the effect of the damping into their resonant frequencies, we reveal that an important contribution arises for strongly biaxial systems and specially for the antiferromagnetic dimers with large exchange couplings. Counterintuitively, our results indicate that the magnetic damping influences the quantum fluctuations by decreasing the zero-point energy of the system.

Effects of growth rate on structural property and adatom migration behaviors for growth of GaInNAs/GaAs (001) by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Li, Jingling; Gao, Peng; Zhang, Shuguang; Wen, Lei; Gao, Fangliang; Li, Guoqiang

2018-03-01

We have investigated the structural properties and the growth mode of GaInNAs films prepared at different growth rates (Rg) by molecular beam epitaxy. The crystalline structure is studied by high resolution X-ray diffraction, and the evolution of GaInNAs film surface morphologies is studied by atomic force microscopy. It is found that both the crystallinity and the surface roughness are improved by increasing Rg, and the change in the growth mode is attributed to the adatom migration behaviors particularly for In atoms, which is verified by elemental analysis. In addition, we have presented some theoretical calculation results related to the N adsorption energy to show the unique N migration behavior, which is instructive to interpret the growth mechanism of GaInNAs films.

Applicability of Mixing Length Theory to a Turbulent Vortex System

NASA Technical Reports Server (NTRS)

Ragsdale, Robert G.

1961-01-01

The ability of mixing length theory to correlate vortex data is evaluated. Expressions are derived for eddy diffusivity by applying the techniques of von Karman and Prandtl which have been established for pipe flow. Total and static pressures were measured from the outer radius to the exhaust-nozzle radius of a vortex generator for a range of mass flows. These data are combined with Navier-Stokes solutions for this region of a compressible vortex to determine turbulent Reynolds numbers. The Reynolds number is related to Prandtl and Karman functions for various assumed boundary conditions, and the experimental data are used to determine the usefulness of these expressions. The following conclusions were reached: (1) Mixing length functions developed by applying von Karman's similarity hypothesis to vortex motion correlate the data better than do Prandtl functions obtained with the assumption that mixing length is proportional to radius. (2) Some of the expressions developed do not adequately represent the experimental data. (3) The data are correlated with acceptable scatter by evaluating the fluid radial inertia at the outer boundary and the shear stress at the inner boundary. The universal constant K was found to be 0.04 to 0.08, rather than the value of 0.4 which is accepted for rectilinear flow. (4) The data are best correlated by a modified Karman expression which includes an effect of radial inertia, as well as shear stress, on eddy diffusivity.

Double diffusivity model under stochastic forcing

NASA Astrophysics Data System (ADS)

Chattopadhyay, Amit K.; Aifantis, Elias C.

2017-05-01

The "double diffusivity" model was proposed in the late 1970s, and reworked in the early 1980s, as a continuum counterpart to existing discrete models of diffusion corresponding to high diffusivity paths, such as grain boundaries and dislocation lines. It was later rejuvenated in the 1990s to interpret experimental results on diffusion in polycrystalline and nanocrystalline specimens where grain boundaries and triple grain boundary junctions act as high diffusivity paths. Technically, the model pans out as a system of coupled Fick-type diffusion equations to represent "regular" and "high" diffusivity paths with "source terms" accounting for the mass exchange between the two paths. The model remit was extended by analogy to describe flow in porous media with double porosity, as well as to model heat conduction in media with two nonequilibrium local temperature baths, e.g., ion and electron baths. Uncoupling of the two partial differential equations leads to a higher-ordered diffusion equation, solutions of which could be obtained in terms of classical diffusion equation solutions. Similar equations could also be derived within an "internal length" gradient (ILG) mechanics formulation applied to diffusion problems, i.e., by introducing nonlocal effects, together with inertia and viscosity, in a mechanics based formulation of diffusion theory. While being remarkably successful in studies related to various aspects of transport in inhomogeneous media with deterministic microstructures and nanostructures, its implications in the presence of stochasticity have not yet been considered. This issue becomes particularly important in the case of diffusion in nanopolycrystals whose deterministic ILG-based theoretical calculations predict a relaxation time that is only about one-tenth of the actual experimentally verified time scale. This article provides the "missing link" in this estimation by adding a vital element in the ILG structure, that of stochasticity, that takes into

Ex Vivo Diffusion Tensor Imaging of Spinal Cord Injury in Rats of Varying Degrees of Severity

PubMed Central

Jirjis, Michael B.; Kurpad, Shekar N.

2013-01-01

Abstract The aim of this study was to characterize magnetic resonance diffusion tensor imaging (DTI) in proximal regions of the spinal cord following a thoracic spinal cord injury (SCI). Sprague–Dawley rats (n=40) were administered a control, mild, moderate, or severe contusion injury at the T8 vertebral level. Six direction diffusion weighted images (DWIs) were collected ex vivo along the length of the spinal cord, with an echo/repetition time of 31.6 ms/14 sec and b=500 sec/mm2. Diffusion metrics were correlated to hindlimb motor function. Significant differences were found for whole cord region of interest (ROI) drawings for fractional anisotropy (FA), mean diffusivity (MD), longitudinal diffusion coefficient (LD), and radial diffusion coefficient (RD) at each of the cervical levels (p<0.01). Motor function correlated with MD in the cervical segments of the spinal cord (r2=0.80). The diffusivity of water significantly decreased throughout “uninjured” portions of the spinal cord following a contusion injury (p<0.05). Diffusivity metrics were found to be altered following SCI in both white and gray matter regions. Injury severity was associated with diffusion changes over the entire length of the cord. This study demonstrates that DTI is sensitive to SCI in regions remote from injury, suggesting that the diffusion metrics may be used as a biomarker for severity of injury. PMID:23782233

Clinical utility for diffusion MRI sequence in emergency and inpatient spine protocols.

PubMed

Hoch, Michael J; Rispoli, Joanne; Bruno, Mary; Wauchope, Mervin; Lui, Yvonne W; Shepherd, Timothy M

Diffusion imaging of the spine has the potential to change clinical management, but is challenging due to the small size of the cord and susceptibility artifacts from adjacent structures. Reduced field-of-view (rFOV) diffusion can improve image quality by decreasing the echo train length. Over the past 2 years, we have acquired a rFOV diffusion sequence for MRI spine protocols on most inpatients and emergency room patients. We provide selected imaging diagnoses to illustrate the utility of including diffusion spine MRI in clinical practice. Our experiences support using diffusion MRI to improve diagnostic certainty and facilitate prompt treatment or clinical management. Copyright © 2017 Elsevier Inc. All rights reserved.

New Layer Thickness Parameterization of Diffusive Convection

NASA Astrophysics Data System (ADS)

Zhou, Sheng-Qi; Lu, Yuan-Zheng; Guo, Shuang-Xi; Song, Xue-Long; Qu, Ling; Cen, Xian-Rong; Fer, Ilker

2017-11-01

Double-diffusion convection is one of the most important non-mechanically driven mixing processes. Its importance has been particular recognized in oceanography, material science, geology, and planetary physics. Double-diffusion occurs in a fluid in which there are gradients of two (or more) properties with different molecular diffusivities and of opposing effects on the vertical density distribution. It has two primary modes: salt finger and diffusive convection. Recently, the importance of diffusive convection has aroused more interest due to its impact to the diapycnal mixing in the interior ocean and the ice and the ice-melting in the Arctic and Antarctic Oceans. In our recent work, we constructed a length scale of energy-containing eddy and proposed a new layer thickness parameterization of diffusive convection by using the laboratory experiment and in situ observations in the lakes and oceans. The new parameterization can well describe the laboratory convecting layer thicknesses (0.01 0.1 m) and those observed in oceans and lakes (0.1 1000 m). This work was supported by China NSF Grants (41476167,41406035 and 41176027), NSF of Guangdong Province, China (2016A030311042) and the Strategic Priority Research Program of the Chinese Academy of Sciences (XDA11030302).

Measuring a diffusion coefficient by single-particle tracking: statistical analysis of experimental mean squared displacement curves.

PubMed

Ernst, Dominique; Köhler, Jürgen

2013-01-21

We provide experimental results on the accuracy of diffusion coefficients obtained by a mean squared displacement (MSD) analysis of single-particle trajectories. We have recorded very long trajectories comprising more than 1.5 × 10(5) data points and decomposed these long trajectories into shorter segments providing us with ensembles of trajectories of variable lengths. This enabled a statistical analysis of the resulting MSD curves as a function of the lengths of the segments. We find that the relative error of the diffusion coefficient can be minimized by taking an optimum number of points into account for fitting the MSD curves, and that this optimum does not depend on the segment length. Yet, the magnitude of the relative error for the diffusion coefficient does, and achieving an accuracy in the order of 10% requires the recording of trajectories with about 1000 data points. Finally, we compare our results with theoretical predictions and find very good qualitative and quantitative agreement between experiment and theory.

The Green's functions for peridynamic non-local diffusion.

PubMed

Wang, L J; Xu, J F; Wang, J X

2016-09-01

In this work, we develop the Green's function method for the solution of the peridynamic non-local diffusion model in which the spatial gradient of the generalized potential in the classical theory is replaced by an integral of a generalized response function in a horizon. We first show that the general solutions of the peridynamic non-local diffusion model can be expressed as functionals of the corresponding Green's functions for point sources, along with volume constraints for non-local diffusion. Then, we obtain the Green's functions by the Fourier transform method for unsteady and steady diffusions in infinite domains. We also demonstrate that the peridynamic non-local solutions converge to the classical differential solutions when the non-local length approaches zero. Finally, the peridynamic analytical solutions are applied to an infinite plate heated by a Gauss source, and the predicted variations of temperature are compared with the classical local solutions. The peridynamic non-local diffusion model predicts a lower rate of variation of the field quantities than that of the classical theory, which is consistent with experimental observations. The developed method is applicable to general diffusion-type problems.

Post-processing interstitialcy diffusion from molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhardwaj, U., E-mail: haptork@gmail.com; Bukkuru, S.; Warrier, M.

2016-01-15

An algorithm to rigorously trace the interstitialcy diffusion trajectory in crystals is developed. The algorithm incorporates unsupervised learning and graph optimization which obviate the need to input extra domain specific information depending on crystal or temperature of the simulation. The algorithm is implemented in a flexible framework as a post-processor to molecular dynamics (MD) simulations. We describe in detail the reduction of interstitialcy diffusion into known computational problems of unsupervised clustering and graph optimization. We also discuss the steps, computational efficiency and key components of the algorithm. Using the algorithm, thermal interstitialcy diffusion from low to near-melting point temperatures ismore » studied. We encapsulate the algorithms in a modular framework with functionality to calculate diffusion coefficients, migration energies and other trajectory properties. The study validates the algorithm by establishing the conformity of output parameters with experimental values and provides detailed insights for the interstitialcy diffusion mechanism. The algorithm along with the help of supporting visualizations and analysis gives convincing details and a new approach to quantifying diffusion jumps, jump-lengths, time between jumps and to identify interstitials from lattice atoms. -- Graphical abstract:.« less

ATP-independent diffusion of double-stranded RNA binding proteins

PubMed Central

Koh, Hye Ran; Kidwell, Mary Anne; Ragunathan, Kaushik; Doudna, Jennifer A.; Myong, Sua

2013-01-01

The proteins harboring double-stranded RNA binding domains (dsRBDs) play diverse functional roles such as RNA localization, splicing, editing, export, and translation, yet mechanistic basis and functional significance of dsRBDs remain unclear. To unravel this enigma, we investigated transactivation response RNA binding protein (TRBP) consisting of three dsRBDs, which functions in HIV replication, protein kinase R(PKR)–mediated immune response, and RNA silencing. Here we report an ATP-independent diffusion activity of TRBP exclusively on dsRNA in a length-dependent manner. The first two dsRBDs of TRBP are essential for diffusion, whereas the third dsRBD is dispensable. Two homologs of TRBP, PKR activator and R3D1-L, displayed the same diffusion, implying a universality of the diffusion activity among this protein family. Furthermore, a Dicer–TRBP complex on dsRNA exhibited dynamic diffusion, which was correlated with Dicer’s catalytic activity. These results implicate the dsRNA-specific diffusion activity of TRBP that contributes to enhancing siRNA and miRNA processing by Dicer. PMID:23251028

Dynamic cross-correlations between entangled biofilaments as they diffuse

PubMed Central

Tsang, Boyce; Dell, Zachary E.; Jiang, Lingxiang; Schweizer, Kenneth S.; Granick, Steve

2017-01-01

Entanglement in polymer and biological physics involves a state in which linear interthreaded macromolecules in isotropic liquids diffuse in a spatially anisotropic manner beyond a characteristic mesoscopic time and length scale (tube diameter). The physical reason is that linear macromolecules become transiently localized in directions transverse to their backbone but diffuse with relative ease parallel to it. Within the resulting broad spectrum of relaxation times there is an extended period before the longest relaxation time when filaments occupy a time-averaged cylindrical space of near-constant density. Here we show its implication with experiments based on fluorescence tracking of dilutely labeled macromolecules. The entangled pairs of aqueous F-actin biofilaments diffuse with separation-dependent dynamic cross-correlations that exceed those expected from continuum hydrodynamics up to strikingly large spatial distances of ≈15 µm, which is more than 104 times the size of the solvent water molecules in which they are dissolved, and is more than 50 times the dynamic tube diameter, but is almost equal to the filament length. Modeling this entangled system as a collection of rigid rods, we present a statistical mechanical theory that predicts these long-range dynamic correlations as an emergent consequence of an effective long-range interpolymer repulsion due to the de Gennes correlation hole, which is a combined consequence of chain connectivity and uncrossability. The key physical assumption needed to make theory and experiment agree is that solutions of entangled biofilaments localized in tubes that are effectively dynamically incompressible over the relevant intermediate time and length scales. PMID:28283664

Correcting for diffusion in carbon-14 dating of ground water

USGS Publications Warehouse

Sanford, W.E.

1997-01-01

It has generally been recognized that molecular diffusion can be a significant process affecting the transport of carbon-14 in the subsurface when occurring either from a permeable aquifer into a confining layer or from a fracture into a rock matrix. An analytical solution that is valid for steady-state radionuclide transport through fractured rock is shown to be applicable to many multilayered aquifer systems. By plotting the ratio of the rate of diffusion to the rate of decay of carbon-14 over the length scales representative of several common hydrogeologic settings, it is demonstrated that diffusion of carbon-14 should often be not only a significant process, but a dominant one relative to decay. An age-correction formula is developed and applied to the Bangkok Basin of Thailand, where a mean carbon-14-based age of 21,000 years was adjusted to 11,000 years to account for diffusion. This formula and its graphical representation should prove useful for many studies, for they can be used first to estimate the potential role of diffusion and then to make a simple first-order age correction if necessary.It has generally been recognized that molecular diffusion can be a significant process affecting the transport of carbon-14 in the subsurface when occurring either from a permeable aquifer into a confining layer or from a fracture into a rock matrix. An analytical solution that is valid for steady-state radionuclide transport through fractured rock is shown to be applicable to many multilayered aquifer systems. By plotting the ratio of the rate of diffusion to the rate of decay of carbon-14 over the length scales representative of several common hydrogeologic settings, it is demonstrated that diffusion of carbon-14 should often be not only a significant process, but a dominant one relative to decay. An age-correction formula is developed and applied to the Bangkok Basin of Thailand, where a mean carbon-14-based age of 21,000 years was adjusted to 11,000 years to

The Effect of Limited Diffusion and Wet–Dry Cycling on Reversible Polymerization Reactions: Implications for Prebiotic Synthesis of Nucleic Acids

PubMed Central

Higgs, Paul G.

2016-01-01

A long-standing problem for the origins of life is that polymerization of many biopolymers, including nucleic acids and peptides, is thermodynamically unfavourable in aqueous solution. If bond making and breaking is reversible, monomers and very short oligomers predominate. Recent experiments have shown that wetting and drying cycles can overcome this problem and drive the formation of longer polymers. In the dry phase, bond formation is favourable, but diffusion is restricted, and bonds only form between monomers that are initially close together. In the wet phase, some of the bonds are hydrolyzed. However, repositioning of the molecules allows new bonds to form in the next dry phase, leading to an increase in mean polymer length. Here, we consider a simple theoretical model that explains the effect of cycling. There is an equilibrium length distribution with a high mean length that could be achieved if diffusion occurred freely in the dry phase. This equilibrium is inaccessible without diffusion. A single dry cycle without diffusion leads to mean lengths much shorter than this. Repeated cycling leads to a significant increase in polymerization relative to a single cycle. In the most favourable case, cycling leads to the same equilibrium length distribution as would be achieved if free diffusion were possible in the dry phase. These results support the RNA World scenario by explaining a potential route to synthesis of long RNAs; however, they also imply that cycling would be beneficial to the synthesis of other kinds of polymers, including peptides, where bond formation involves a condensation reaction. PMID:27338479

The Effect of Limited Diffusion and Wet-Dry Cycling on Reversible Polymerization Reactions: Implications for Prebiotic Synthesis of Nucleic Acids.

PubMed

Higgs, Paul G

2016-06-08

A long-standing problem for the origins of life is that polymerization of many biopolymers, including nucleic acids and peptides, is thermodynamically unfavourable in aqueous solution. If bond making and breaking is reversible, monomers and very short oligomers predominate. Recent experiments have shown that wetting and drying cycles can overcome this problem and drive the formation of longer polymers. In the dry phase, bond formation is favourable, but diffusion is restricted, and bonds only form between monomers that are initially close together. In the wet phase, some of the bonds are hydrolyzed. However, repositioning of the molecules allows new bonds to form in the next dry phase, leading to an increase in mean polymer length. Here, we consider a simple theoretical model that explains the effect of cycling. There is an equilibrium length distribution with a high mean length that could be achieved if diffusion occurred freely in the dry phase. This equilibrium is inaccessible without diffusion. A single dry cycle without diffusion leads to mean lengths much shorter than this. Repeated cycling leads to a significant increase in polymerization relative to a single cycle. In the most favourable case, cycling leads to the same equilibrium length distribution as would be achieved if free diffusion were possible in the dry phase. These results support the RNA World scenario by explaining a potential route to synthesis of long RNAs; however, they also imply that cycling would be beneficial to the synthesis of other kinds of polymers, including peptides, where bond formation involves a condensation reaction.

In situ visualization of metallurgical reactions in nanoscale Cu/Sn diffusion couples

NASA Astrophysics Data System (ADS)

Yin, Qiyue; Gao, Fan; Gu, Zhiyong; Stach, Eric A.; Zhou, Guangwen

2015-03-01

The Cu-Sn metallurgical soldering reaction in two-segmented Cu-Sn nanowires is studied by in situ transmission electron microscopy. By varying the relative lengths of Cu and Sn segments, we show that the metallurgical reaction results in a Cu-Sn solid solution for small Sn/Cu length ratio while Cu-Sn intermetallic compounds (IMCs) for larger Sn/Cu length ratios. Upon heating the nanowires to ~500 °C, two phase transformation pathways occur, η-Cu6Sn5 --> ε-Cu3Sn --> δ-Cu41Sn11 for nanowires with a long Cu segment and η-Cu6Sn5 --> ε-Cu3Sn --> γ-Cu3Sn with a short Cu segment. The evolution of Kirkendall voids in the nanowires demonstrates that Cu diffuses faster than Sn in IMCs. Void growth results in the nanowire breakage that shuts off the inter-diffusion of Cu and Sn and thus leads to changes in the phase transformation pathway in the IMCs.

Reaction-diffusion systems coupled at the boundary and the Morse-Smale property

NASA Astrophysics Data System (ADS)

Broche, Rita de Cássia D. S.; de Oliveira, Luiz Augusto F.

We study an one-dimensional nonlinear reaction-diffusion system coupled on the boundary. Such system comes from modeling problems of temperature distribution on two bars of same length, jointed together, with different diffusion coefficients. We prove the transversality property of unstable and stable manifolds assuming all equilibrium points are hyperbolic. To this end, we write the system as an equation with noncontinuous diffusion coefficient. We then study the nonincreasing property of the number of zeros of a linearized nonautonomous equation as well as the Sturm-Liouville properties of the solutions of a linear elliptic problem.

Effect of alkyl chain length on the rotational diffusion of nonpolar and ionic solutes in 1-alkyl-3-methylimidazolium-bis(trifluoromethylsulfonyl)imides.

PubMed

Gangamallaiah, V; Dutt, G B

2013-10-10

Rotational diffusion of a nonpolar solute 9-phenylanthracene (9-PA) and a cationic solute rhodamine 110 (R110) has been examined in a series of 1-alkyl-3-methylimidazolium (alkyl = octyl, decyl, dodecyl, tetradecyl, hexadecyl, and octadecyl) bis(trifluoromethylsulfonyl)imides to understand the influence of alkyl chain length on solute rotation. In this study, reorientation times (τr) have been measured as a function of viscosity (η) by varying the temperature (T) of the solvents. These results have been analyzed using the Stokes-Einstein-Debye (SED) hydrodynamic theory along with the ones obtained for the same solutes in 1-alkyl-3-methylimidazolium (alkyl = methyl, ethyl, propyl, butyl, and hexyl) bis(trifluoromethylsulfonyl)imides (Gangamallaiah and Dutt, J. Phys. Chem. B 2012, 116, 12819-12825). It has been noticed that the data for 9-PA and R110 follows the relation τr = A(η/T)(n) with A being the ratio of hydrodynamic volume of the solute to the Boltzmann constant and n = 1 as envisaged by the SED theory. However, upon increasing the alkyl chain length from methyl to octadecyl significant deviations from the SED theory have been observed especially from the octyl derivative onward. From methyl to octadecyl derivatives, the value of A decreases by a factor of 3 for both the solutes and n by a factor of 1.4 and 1.6 for 9-PA and R110, respectively. These observations have been rationalized by taking into consideration the organized structure of the ionic liquids, whose influence appears to be pronounced when the number of carbon atoms in the alkyl chain attached to the imidazolium cation exceeds eight.

Noble-metal intercalation process leading to a protected adatom in a graphene hollow site

NASA Astrophysics Data System (ADS)

Narayanan Nair, M.; Cranney, M.; Jiang, T.; Hajjar-Garreau, S.; Aubel, D.; Vonau, F.; Florentin, A.; Denys, E.; Bocquet, M.-L.; Simon, L.

2016-08-01

In previous studies, we have shown that gold deposited on a monolayer (ML) of graphene on SiC(0001) is intercalated below the ML after an annealing procedure and affects the band structure of graphene. Here we prove experimentally and theoretically that some of the gold forms a dispersed phase composed of single adatoms, being intercalated between the ML and the buffer layer and in a hollow position with respect to C atoms of the ML on top. They are freestanding and negatively charged, due to the partial screening of the electron transfer between SiC and the ML, without changing the intrinsic n-type doping of the ML. As these single atoms decouple the ML from the buffer layer, the quasiparticles of graphene are less perturbed, thus increasing their Fermi velocity. Moreover, the hollow position of the intercalated single Au atoms might lead to spin-orbit coupling in the graphene layer covering IC domains. This effect of spin-orbit coupling has been recently observed experimentally in Au-intercalated graphene on SiC(0001) [D. Marchenko, A. Varykhalov, J. Sánchez-Barriga, Th. Seyller, and O. Rader, Appl. Phys. Lett. 108, 172405 (2016), 10.1063/1.4947286] and has been theoretically predicted for heavy atoms, like thallium, in a hollow position on graphene [C. Weeks, J. Hu, J. Alicea, M. Franz, and R. Wu, Phys. Rev. X 1, 021001 (2011), 10.1103/PhysRevX.1.021001; A. Cresti, D. V. Tuan, D. Soriano, A. W. Cummings, and S. Roche, Phys. Rev. Lett. 113, 246603 (2014), 10.1103/PhysRevLett.113.246603].

LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS Fibreoptic diffuse-light irradiators of biological tissues

NASA Astrophysics Data System (ADS)

Volkov, Vladimir V.; Loshchenov, V. B.; Konov, Vitalii I.; Kononenko, Vitalii V.

2010-10-01

We report techniques for the fabrication of laser radiation diffusers for interstitial photodynamic therapy. Using chemical etching of the distal end of silica fibre with a core diameter of 200 — 600 μm, we have obtained long (up to 40 mm) diffusers with good scattering uniformity. Laser ablation has been used to produce cylindrical diffusers with high emission contrast and a scattering uniformity no worse than ~10 % in their middle part. The maximum length of the diffusers produced by this method is 20 — 25 mm.

Nonelectrolyte diffusion across lipid bilayer systems

PubMed Central

1976-01-01

The permeability coefficients of a homologous series of amides from formamide through valeramide have been measured in spherical bilayers prepared by the method described by Jung. They do not depend directly on the water:ether partition coefficient which increases regularly with chain length. Instead there is a minimum at acetamide. This has been ascribed to the effect of steric hindrance on diffusion within the bilayer which increases with solute molar volume. This factor is of the same magnitude, though opposite in sign to the effect of lipid solubility, thus accounting for the minimum. The resistance to passage across the interface has been compared to the resistance to diffusion within the membrane. As the solute chain length increases the interface becomes more important, until for valeramide it comprises about 90% of the total resistance. Interface resistance is also important in urea permeation, causing urea to permeate much more slowly than an amide of comparable size, after allowance is made for the difference in the water:ether partition coefficient. Amide permeation coefficients have been compared with relative liposome permeation data measured by the rate of liposome swelling. The ratios of the two measures of permeation vary between 3 and 16 for the homologous amides. The apparent enthalpy of liposome permeation has been measured and found to be in the neighborhood of 12 kcal mol-1 essentially independent of chain length. Comparison of the bilayer permeability coefficients with those of red cells shows that red cell permeation by the lipophilic solutes resembles that of the bilayers, whereas permeation by the hydrophilic solutes differs significantly. PMID:1245835

Lateral diffusion in model membranes is independent of the size of the hydrophobic region of molecules.

PubMed Central

Balcom, B J; Petersen, N O

1993-01-01

We have systematically investigated the probe size and shape dependence of lateral diffusion in model dimyristoyl phosphatidylcholine membranes. Linear hydrophobic polymers, which differ in length by an order of magnitude, were used to explore the effect on the lateral diffusion coefficient of hydrodynamic restrictions in the bilayer interior. The polymers employed are isoprenoid alcohols--citronellol, solanesol, and dolichol. Tracer lateral diffusion coefficients were measured by fluorescence photobleaching recovery. Despite the large difference in lengths, the nitrobenzoxadiazole labelled alcohols all diffuse at the rate of lipid self-diffusion (5.0 x 10(-12) m2 s-1, 29 degrees C) in the liquid crystal phase. Companion measurements in isotropic polymer solution, in gel phase lipid membranes and with nonpolar fluorescent polyaromatic hydrocarbons, show a marked dependence of the lateral diffusion coefficient on the probe molecule size. Our results in the liquid crystal phase are in accord with free area theory which asserts that lateral diffusion in the membrane is restricted by the surface-free area. Probe molecules which are significantly longer than the host phospholipid, seven times longer in the case of dolichol, are still restricted in their lateral motion by the surface properties of the bilayer in the liquid crystal phase. Fluorescence quenching experiments indicate that the nitrobenzoxadiazole label does not reside at the aqueous interface, although it must reside in close proximity according to the diffusion measurements. PMID:8218892

Surface diffusion effects on growth of nanowires by chemical beam epitaxy

NASA Astrophysics Data System (ADS)

Persson, A. I.; Fröberg, L. E.; Jeppesen, S.; Björk, M. T.; Samuelson, L.

2007-02-01

Surface processes play a large role in the growth of semiconductor nanowires by chemical beam epitaxy. In particular, for III-V nanowires the surface diffusion of group-III species is important to understand in order to control the nanowire growth. In this paper, we have grown InAs-based nanowires positioned by electron beam lithography and have investigated the dependence of the diffusion of In species on temperature, group-III and -V source pressure and group-V source combinations by measuring nanowire growth rate for different nanowire spacings. We present a model which relates the nanowire growth rate to the migration length of In species. The model is fitted to the experimental data for different growth conditions, using the migration length as fitting parameter. The results show that the migration length increases with decreasing temperature and increasing group-V/group-III source pressure ratio. This will most often lead to an increase in growth rate, but deviations will occur due to incomplete decomposition and changes in sticking coefficient for group-III species. The results also show that the introduction of phosphorous precursor for growth of InAs1-xPx nanowires decreases the migration length of the In species followed by a decrease in nanowire growth rate.

Estimation of Kubo number and correlation length of fluctuating magnetic fields and pressure in BOUT + + edge pedestal collapse simulation

NASA Astrophysics Data System (ADS)

Kim, Jaewook; Lee, W.-J.; Jhang, Hogun; Kaang, H. H.; Ghim, Y.-C.

2017-10-01

Stochastic magnetic fields are thought to be as one of the possible mechanisms for anomalous transport of density, momentum and heat across the magnetic field lines. Kubo number and Chirikov parameter are quantifications of the stochasticity, and previous studies show that perpendicular transport strongly depends on the magnetic Kubo number (MKN). If MKN is smaller than one, diffusion process will follow Rechester-Rosenbluth model; whereas if it is larger than one, percolation theory dominates the diffusion process. Thus, estimation of Kubo number plays an important role to understand diffusion process caused by stochastic magnetic fields. However, spatially localized experimental measurement of fluctuating magnetic fields in a tokamak is difficult, and we attempt to estimate MKNs using BOUT + + simulation data with pedestal collapse. In addition, we calculate correlation length of fluctuating pressures and Chirikov parameters to investigate variation correlation lengths in the simulation. We, then, discuss how one may experimentally estimate MKNs.

Anomalous diffusion and dynamics of fluorescence recovery after photobleaching in the random-comb model

NASA Astrophysics Data System (ADS)

Yuste, S. B.; Abad, E.; Baumgaertner, A.

2016-07-01

We address the problem of diffusion on a comb whose teeth display varying lengths. Specifically, the length ℓ of each tooth is drawn from a probability distribution displaying power law behavior at large ℓ ,P (ℓ ) ˜ℓ-(1 +α ) (α >0 ). To start with, we focus on the computation of the anomalous diffusion coefficient for the subdiffusive motion along the backbone. This quantity is subsequently used as an input to compute concentration recovery curves mimicking fluorescence recovery after photobleaching experiments in comblike geometries such as spiny dendrites. Our method is based on the mean-field description provided by the well-tested continuous time random-walk approach for the random-comb model, and the obtained analytical result for the diffusion coefficient is confirmed by numerical simulations of a random walk with finite steps in time and space along the backbone and the teeth. We subsequently incorporate retardation effects arising from binding-unbinding kinetics into our model and obtain a scaling law characterizing the corresponding change in the diffusion coefficient. Finally, we show that recovery curves obtained with the help of the analytical expression for the anomalous diffusion coefficient cannot be fitted perfectly by a model based on scaled Brownian motion, i.e., a standard diffusion equation with a time-dependent diffusion coefficient. However, differences between the exact curves and such fits are small, thereby providing justification for the practical use of models relying on scaled Brownian motion as a fitting procedure for recovery curves arising from particle diffusion in comblike systems.

Hydroxyl and molecular H2O diffusivity in a haploandesitic melt

NASA Astrophysics Data System (ADS)

Ni, Huaiwei; Xu, Zhengjiu; Zhang, Youxue

2013-02-01

H2O diffusion in a haploandesitic melt (a high-silica and Fe-free andesitic melt, NBO/T = 0.173) has been investigated at 1 GPa in a piston-cylinder apparatus. We adopted a double diffusion couple technique, in which one couple was composed of a nominally anhydrous glass with 0.01 wt.% H2O and a hydrous glass with 5.7 wt.% H2O, and the other contained the same nominally anhydrous glass and a hydrous glass with 3.3 wt.% H2O. Both couples were annealed in a single experimental run and hence experienced exactly the same P-T history, which is crucial for constraining the dependence of H2O diffusivity on water content. H2O concentration profiles were measured by both Fourier transform infrared (FTIR) microspectroscopy and confocal Raman microspectroscopy. Nearly identical profiles were obtained from Raman and FTIR methods for profile length >1 mm (produced at 1619-1842 K). By contrast, for profile lengths <100 μm (produced at 668-768 K), FTIR profiles show marked convolution effects compared to Raman profiles. A comparison between the short FTIR and Raman profiles indicates that the real spatial resolution (FWHM) of FTIR analyses is about 28 μm for a 7 μm wide aperture on ˜200 μm thick glasses. While the short profiles are not reliable for quantitative modeling, the long diffusion profiles at superliquidus temperatures can be fit reasonably well by a diffusivity model previously developed for felsic melts, in which molecular H2O (H2Om) is the only diffusive species and its diffusivity (D) increases exponentially with the content of total water (H2Ot). However, there is noticeable misfit of the data at low H2Ot concentrations, suggesting that OH diffusivity (DOH) cannot be neglected in this andesitic melt at high temperatures and low water contents. We hence develop a new fitting procedure that simultaneously fits both diffusion profiles from a single experimental run and accounts for the roles of both OH and H2Om diffusion. With this procedure, DOH/D is constrained

Reactions and Transport: Diffusion, Inertia, and Subdiffusion

NASA Astrophysics Data System (ADS)

Méndez, Vicenç; Fedotov, Sergei; Horsthemke, Werner

Particles, such as molecules, atoms, or ions, and individuals, such as cells or animals, move in space driven by various forces or cues. In particular, particles or individuals can move randomly, undergo velocity jump processes or spatial jump processes [333]. The steps of the random walk can be independent or correlated, unbiased or biased. The probability density function (PDF) for the jump length can decay rapidly or exhibit a heavy tail. Similarly, the PDF for the waiting time between successive jumps can decay rapidly or exhibit a heavy tail. We will discuss these various possibilities in detail in Chap. 3. Below we provide an introduction to three transport processes: standard diffusion, transport with inertia, and anomalous diffusion.

The Green’s functions for peridynamic non-local diffusion

PubMed Central

Wang, L. J.; Xu, J. F.

2016-01-01

In this work, we develop the Green’s function method for the solution of the peridynamic non-local diffusion model in which the spatial gradient of the generalized potential in the classical theory is replaced by an integral of a generalized response function in a horizon. We first show that the general solutions of the peridynamic non-local diffusion model can be expressed as functionals of the corresponding Green’s functions for point sources, along with volume constraints for non-local diffusion. Then, we obtain the Green’s functions by the Fourier transform method for unsteady and steady diffusions in infinite domains. We also demonstrate that the peridynamic non-local solutions converge to the classical differential solutions when the non-local length approaches zero. Finally, the peridynamic analytical solutions are applied to an infinite plate heated by a Gauss source, and the predicted variations of temperature are compared with the classical local solutions. The peridynamic non-local diffusion model predicts a lower rate of variation of the field quantities than that of the classical theory, which is consistent with experimental observations. The developed method is applicable to general diffusion-type problems. PMID:27713658

Numerical study of centrifugal compressor stage vaneless diffusers

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Soldatova, K.; Solovieva, O.

2015-08-01

The authors analyzed CFD calculations of flow in vaneless diffusers with relative width in range from 0.014 to 0.100 at inlet flow angles in range from 100 to 450 with different inlet velocity coefficients, Reynolds numbers and surface roughness. The aim is to simulate calculated performances by simple algebraic equations. The friction coefficient that represents head losses as friction losses is proposed for simulation. The friction coefficient and loss coefficient are directly connected by simple equation. The advantage is that friction coefficient changes comparatively little in range of studied parameters. Simple equations for this coefficient are proposed by the authors. The simulation accuracy is sufficient for practical calculations. To create the complete algebraic model of the vaneless diffuser the authors plan to widen this method of modeling to diffusers with different relative length and for wider range of Reynolds numbers.

Diffusive mixing through velocity profile variation in microchannels

NASA Astrophysics Data System (ADS)

Yakhshi-Tafti, Ehsan; Cho, Hyoung J.; Kumar, Ranganathan

2011-03-01

Rapid mixing does not readily occur at low Reynolds number flows encountered in microdevices; however, it can be enhanced by passive diffusive mixing schemes. This study of micromixing of two miscible fluids is based on the principle that (1) increased velocity at the interface of co-flowing fluids results in increased diffusive mass flux across their interface, and (2) diffusion interfaces between two liquids progress transversely as the flow proceeds downstream. A passive micromixer is proposed that takes advantage of the peak velocity variation, inducing diffusive mixing. The effect of flow variation on the enhancement of diffusive mixing is investigated analytically and experimentally. Variation of the flow profile is confirmed using micro-Particle Image Velocimetry (μPIV) and mixing is evaluated by color variations resulting from the mixing of pH indicator and basic solutions. Velocity profile variations obtained from μPIV show a shift in peak velocities. The mixing efficiency of the Σ-micromixer is expected to be higher than that for a T-junction channel and can be as high as 80%. The mixing efficiency decreases with Reynolds number and increases with downstream length, exhibiting a power law.

Fractal diffusion in high temperature polymer electrolyte fuel cell membranes

NASA Astrophysics Data System (ADS)

Hopfenmüller, Bernhard; Zorn, Reiner; Holderer, Olaf; Ivanova, Oxana; Lehnert, Werner; Lüke, Wiebke; Ehlers, Georg; Jalarvo, Niina; Schneider, Gerald J.; Monkenbusch, Michael; Richter, Dieter

2018-05-01

The performance of fuel cells depends largely on the proton diffusion in the proton conducting membrane, the core of a fuel cell. High temperature polymer electrolyte fuel cells are based on a polymer membrane swollen with phosphoric acid as the electrolyte, where proton conduction takes place. We studied the proton diffusion in such membranes with neutron scattering techniques which are especially sensitive to the proton contribution. Time of flight spectroscopy and backscattering spectroscopy have been combined to cover a broad dynamic range. In order to selectively observe the diffusion of protons potentially contributing to the ion conductivity, two samples were prepared, where in one of the samples the phosphoric acid was used with hydrogen replaced by deuterium. The scattering data from the two samples were subtracted in a suitable way after measurement. Thereby subdiffusive behavior of the proton diffusion has been observed and interpreted in terms of a model of fractal diffusion. For this purpose, a scattering function for fractal diffusion has been developed. The fractal diffusion dimension dw and the Hausdorff dimension df have been determined on the length scales covered in the neutron scattering experiments.

Fractal diffusion in high temperature polymer electrolyte fuel cell membranes

DOE PAGES

Hopfenmuller, Bernhard; Zorn, Reiner; Holderer, Olaf; ...

2018-05-29

In this paper, the performance of fuel cells depends largely on the proton diffusion in the proton conducting membrane, the core of a fuel cell. High temperature polymer electrolyte fuel cells are based on a polymer membrane swollen with phosphoric acid as the electrolyte, where proton conduction takes place. We studied the proton diffusion in such membranes with neutron scattering techniques which are especially sensitive to the proton contribution. Time of flight spectroscopy and backscattering spectroscopy have been combined to cover a broad dynamic range. In order to selectively observe the diffusion of protons potentially contributing to the ion conductivity,more » two samples were prepared, where in one of the samples the phosphoric acid was used with hydrogen replaced by deuterium. The scattering data from the two samples were subtracted in a suitable way after measurement. Thereby subdiffusive behavior of the proton diffusion has been observed and interpreted in terms of a model of fractal diffusion. For this purpose, a scattering function for fractal diffusion has been developed. The fractal diffusion dimension d w and the Hausdorff dimension d f have been determined on the length scales covered in the neutron scattering experiments.« less

Fractal diffusion in high temperature polymer electrolyte fuel cell membranes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hopfenmuller, Bernhard; Zorn, Reiner; Holderer, Olaf

In this paper, the performance of fuel cells depends largely on the proton diffusion in the proton conducting membrane, the core of a fuel cell. High temperature polymer electrolyte fuel cells are based on a polymer membrane swollen with phosphoric acid as the electrolyte, where proton conduction takes place. We studied the proton diffusion in such membranes with neutron scattering techniques which are especially sensitive to the proton contribution. Time of flight spectroscopy and backscattering spectroscopy have been combined to cover a broad dynamic range. In order to selectively observe the diffusion of protons potentially contributing to the ion conductivity,more » two samples were prepared, where in one of the samples the phosphoric acid was used with hydrogen replaced by deuterium. The scattering data from the two samples were subtracted in a suitable way after measurement. Thereby subdiffusive behavior of the proton diffusion has been observed and interpreted in terms of a model of fractal diffusion. For this purpose, a scattering function for fractal diffusion has been developed. The fractal diffusion dimension d w and the Hausdorff dimension d f have been determined on the length scales covered in the neutron scattering experiments.« less

Diffusion length history over the last 16 ka based on a high resolution δ18O record from NGRIP. Implications for glaciological and paleoclimatic studies.

NASA Astrophysics Data System (ADS)

Gkinis, Vasileios; Simonsen, Sebastian B.; Buchardt, Susanne L.; Vinther, Bo M.; White, James W. C.

2013-04-01

The Holocene epoch as seen in the water isotopic records of polar ice cores is described by a relatively stable climate characterized by minimal fluctuations in temperature. Arguably, the most commonly used proxy in ice core studies, the ratios of water's stable isotopes, provide an insight in past temperatures via a linear relationship with temperature, commonly referred to as the isotope slope. However, the validity of this slope has been extensively debated. Based on borehole thermometry and gas isotope fractionation studies, it has been shown that temperature changes over the Bølling - Allerød and Younger Dryas transitions as well as several interstadial events have been underestimated by the water isotope slope. Additionally, isotopic artifacts related to ice sheet elevation changes, apparent between 6 and 10 ka b2k, result in a poor or even absent representation of the Holocene climatic optimum in the δ18O record from Greenland ice cores, contrary to what other paleoclimatic records from Northern latitudes indicate. In this study we present ongoing work on the use of the firn isotopic diffusion lengths as a high resolution proxy of the snow and firn temperature. Our reconstruction is based on the high resolution δ18O dataset from NGRIP. Water isotope diffusion is a process that occurs after deposition of the precipitation and takes place in the porous space of the firn until the close off depth. Assuming a diffusivity parameterization and based on a densification and strain rate history, it is possible to investigate the effects of temperature and accumulation on the diffusion length. By inverting the model we produce a temperature reconstruction for the last 15 ka. This temperature signal is independent of factors like the water vapor source location and temperature, the intensity of the atmospheric inversion over the deposition site and the presence or not of clear sky precipitation. In order for the reconstruction to reproduce the long term climate

Diffusion of a Concentrated Lattice Gas in a Regular Comb Structure

NASA Astrophysics Data System (ADS)

Garcia, Paul; Wentworth, Christopher

2008-10-01

Understanding diffusion in constrained geometries is of interest in a variety of contexts as varied as mass transport in disordered solids, such as a percolation cluster, or intercellular transport of water molecules in biological tissue. In this investigation we explore diffusion in a very simple constrained geometry: a comb-like structure involving a one-dimensional backbone of lattice sites with regularly spaced teeth of fixed length. The model considered assumes a fixed concentration of diffusing particles can hop to nearest-neighbor sites only, and they do not interact with each other except that double occupancy is not allowed. The system is simulated using a Monte Carlo simulation procedure. The mean-square displacement of a tagged particle is calculated from the simulation as a function of time. The simulation shows normal diffusive behavior after a period of anomalous diffusion that increases as the tooth size increases.

Diffusion orientation transform revisited.

PubMed

Canales-Rodríguez, Erick Jorge; Lin, Ching-Po; Iturria-Medina, Yasser; Yeh, Chun-Hung; Cho, Kuan-Hung; Melie-García, Lester

2010-01-15

Diffusion orientation transform (DOT) is a powerful imaging technique that allows the reconstruction of the microgeometry of fibrous tissues based on diffusion MRI data. The three main error sources involving this methodology are the finite sampling of the q-space, the practical truncation of the series of spherical harmonics and the use of a mono-exponential model for the attenuation of the measured signal. In this work, a detailed mathematical description that provides an extension to the DOT methodology is presented. In particular, the limitations implied by the use of measurements with a finite support in q-space are investigated and clarified as well as the impact of the harmonic series truncation. Near- and far-field analytical patterns for the diffusion propagator are examined. The near-field pattern makes available the direct computation of the probability of return to the origin. The far-field pattern allows probing the limitations of the mono-exponential model, which suggests the existence of a limit of validity for DOT. In the regimen from moderate to large displacement lengths the isosurfaces of the diffusion propagator reveal aberrations in form of artifactual peaks. Finally, the major contribution of this work is the derivation of analytical equations that facilitate the accurate reconstruction of some orientational distribution functions (ODFs) and skewness ODFs that are relatively immune to these artifacts. The new formalism was tested using synthetic and real data from a phantom of intersecting capillaries. The results support the hypothesis that the revisited DOT methodology could enhance the estimation of the microgeometry of fiber tissues.

Load Diffusion in Composite and Smart Structures

NASA Technical Reports Server (NTRS)

Horgan, Cornelius O.; Ambur, D. (Technical Monitor); Nemeth, M. P. (Technical Monitor)

2003-01-01

The research carried out here builds on our previous NASA supported research on the general topic of edge effects and load diffusion in composite structures. Further fundamental solid mechanics studies were carried out to provide a basis for assessing the complicated modeling necessary for the multi-functional large scale structures used by NASA. An understanding of the fundamental mechanisms of load diffusion in composite subcomponents is essential in developing primary composite structures. Some specific problems recently considered were those of end effects in smart materials and structures, study of the stress response of pressurized linear piezoelectric cylinders for both static and steady rotating configurations, an analysis of the effect of pre-stressing and pre-polarization on the decay of end effects in piezoelectric solids and investigation of constitutive models for hardening rubber-like materials. Our goal in the study of load diffusion is the development of readily applicable results for the decay lengths in terms of non-dimensional material and geometric parameters. Analytical models of load diffusion behavior are extremely valuable in building an intuitive base for developing refined modeling strategies and assessing results from finite element analyses.

Automated correction of improperly rotated diffusion gradient orientations in diffusion weighted MRI.

PubMed

Jeurissen, Ben; Leemans, Alexander; Sijbers, Jan

2014-10-01

Ensuring one is using the correct gradient orientations in a diffusion MRI study can be a challenging task. As different scanners, file formats and processing tools use different coordinate frame conventions, in practice, users can end up with improperly oriented gradient orientations. Using such wrongly oriented gradient orientations for subsequent diffusion parameter estimation will invalidate all rotationally variant parameters and fiber tractography results. While large misalignments can be detected by visual inspection, small rotations of the gradient table (e.g. due to angulation of the acquisition plane), are much more difficult to detect. In this work, we propose an automated method to align the coordinate frame of the gradient orientations with that of the corresponding diffusion weighted images, using a metric based on whole brain fiber tractography. By transforming the gradient table and measuring the average fiber trajectory length, we search for the transformation that results in the best global 'connectivity'. To ensure a fast calculation of the metric we included a range of algorithmic optimizations in our tractography routine. To make the optimization routine robust to spurious local maxima, we use a stochastic optimization routine that selects a random set of seed points on each evaluation. Using simulations, we show that our method can recover the correct gradient orientations with high accuracy and precision. In addition, we demonstrate that our technique can successfully recover rotated gradient tables on a wide range of clinically realistic data sets. As such, our method provides a practical and robust solution to an often overlooked pitfall in the processing of diffusion MRI. Copyright © 2014 Elsevier B.V. All rights reserved.

Diffusion Driven Combustion Waves in Porous Media

NASA Technical Reports Server (NTRS)

Aldushin, A. P.; Matkowsky, B. J.

2000-01-01

Filtration of gas containing oxidizer, to the reaction zone in a porous medium, due, e.g., to a buoyancy force or to an external pressure gradient, leads to the propagation of Filtration combustion (FC) waves. The exothermic reaction occurs between the fuel component of the solid matrix and the oxidizer. In this paper, we analyze the ability of a reaction wave to propagate in a porous medium without the aid of filtration. We find that one possible mechanism of propagation is that the wave is driven by diffusion of oxidizer from the environment. The solution of the combustion problem describing diffusion driven waves is similar to the solution of the Stefan problem describing the propagation of phase transition waves, in that the temperature on the interface between the burned and unburned regions is constant, the combustion wave is described by a similarity solution which is a function of the similarity variable x/square root of(t) and the wave velocity decays as 1/square root of(t). The difference between the two problems is that in the combustion problem the temperature is not prescribed, but rather, is determined as part of the solution. We will show that the length of samples in which such self-sustained combustion waves can occur, must exceed a critical value which strongly depends on the combustion temperature T(sub b). Smaller values of T(sub b) require longer sample lengths for diffusion driven combustion waves to exist. Because of their relatively small velocity, diffusion driven waves are considered to be relevant for the case of low heat losses, which occur for large diameter samples or in microgravity conditions, Another possible mechanism of porous medium combustion describes waves which propagate by consuming the oxidizer initially stored in the pores of the sample. This occurs for abnormally high pressure and gas density. In this case, uniformly propagating planar waves, which are kinetically controlled, can propagate, Diffusion of oxidizer decreases

Diffusion of oxygen in cork.

PubMed

Lequin, Sonia; Chassagne, David; Karbowiak, Thomas; Simon, Jean-Marc; Paulin, Christian; Bellat, Jean-Pierre

2012-04-04

This work reports measurements of effective oxygen diffusion coefficient in raw cork. Kinetics of oxygen transfer through cork is studied at 298 K thanks to a homemade manometric device composed of two gas compartments separated by a cork wafer sample. The first compartment contains oxygen, whereas the second one is kept under dynamic vacuum. The pressure decrease in the first compartment is recorded as a function of time. The effective diffusion coefficient D(eff) is obtained by applying Fick's law to transient state using a numerical method based on finite differences. An analytical model derived from Fick's law applied to steady state is also proposed. Results given by these two methods are in close agreement with each other. The harmonic average of the effective diffusion coefficients obtained from the distribution of 15 cork wafers of 3 mm thickness is 1.1 × 10(-9) m(2) s(-1) with a large distribution over four decades. The statistical analysis of the Gaussian distribution obtained on a 3 mm cork wafer is extrapolated to a 48 mm cork wafer, which length corresponds to a full cork stopper. In this case, the probability density distribution gives a mean value of D(eff) equal to 1.6 × 10(-9) m(2) s(-1). This result shows that it is possible to obtain the effective diffusion coefficient of oxygen through cork from short time (few days) measurements performed on a thin cork wafer, whereas months are required to obtain the diffusion coefficient for a full cork stopper. Permeability and oxygen transfer rate are also calculated for comparison with data from other studies.

EGRET Diffuse Gamma Ray Maps Between 30 MeV and 10 GeV

NASA Technical Reports Server (NTRS)

Cillis, A, N.; Hartman, R. C.

2004-01-01

This paper presents all-sky maps of diffuse gamma radiation in various energy ranges between 30 MeV and 10 GeV, based on data collected by the EGRET instrument on the Compton Gamma Ray Observatory. Although the maps can be used for a variety of applications. the immediate goal is the generation of diffuse gamma-ray maps which can be used as a diffuse background/foreground for point source analysis of the data to be obtained from new high-energy gamma-ray missions like GLAST and AGILE. To generate the diffuse gamma maps from the raw EGRET maps, the point sources in the Third EGRET Catalog were subtracted out using the appropriate point spread function for each energy range. After that, smoothing was performed to minimize the effects of photon statistical noise. A smoothing length of 1 deg vas used for the Galactic plane maps. For the all-sky maps, a procedure was used which resulted in a smoothing length roughly equivalent to 4 deg. The result of this work is 16 maps of different energy intervals for absolute value of b < or equal to 20 deg, and 32 all-sky maps, 16 in equatorial coordinates (J2000) and 16 in Galactic coordinates.

EGRET Diffuse Gamma Ray Maps Between 30 MeV and 10 GeV

NASA Technical Reports Server (NTRS)

Cillis, A. N.; Hartman, R. C.

2004-01-01

This paper presents all-sky maps of diffuse gamma radiation in various energy ranges between 30 MeV and 10 GeV, based on data collected by the EGRET instrument on the Compton Gamma Ray Observatory. Although the maps can be used for a variety of applications, the immediate goal is the generation of diffuse gamma-ray maps which can be used as a diffuse background/foreground for point source analysis of the data to be obtained from new high-energy gamma-ray missions like GLAST and AGILE. To generate the diffuse gamma maps from the raw EGRET maps, the point sources in the Third EGRET Catalog were subtracted out using the appropriate point spread function for each energy range. After that, smoothing was performed to minimize the effects of photon statistical noise. A smoothing length of 1deg was used for the Galactic plane maps. For the all-sky maps, a procedure was used which resulted in a smoothing length roughly equivalent to 4deg. The result of this work is 16 maps of different energy intervals for [b]less than or equal to 20deg, and 32 all-sky maps, 16 in equatorial coordinates (J2000) and 16 in Galactic coordinates.

Probing Exciton Diffusion and Dissociation in Single-Walled Carbon Nanotube-C(60) Heterojunctions.

PubMed

Dowgiallo, Anne-Marie; Mistry, Kevin S; Johnson, Justin C; Reid, Obadiah G; Blackburn, Jeffrey L

2016-05-19

The efficiency of thin-film organic photovoltaic (OPV) devices relies heavily upon the transport of excitons to type-II heterojunction interfaces, where there is sufficient driving force for exciton dissociation and ultimately the formation of charge carriers. Semiconducting single-walled carbon nanotubes (SWCNTs) are strong near-infrared absorbers that form type-II heterojunctions with fullerenes such as C60. Although the efficiencies of SWCNT-fullerene OPV devices have climbed over the past few years, questions remain regarding the fundamental factors that currently limit their performance. In this study, we determine the exciton diffusion length in the C60 layer of SWCNT-C60 bilayer active layers using femtosecond transient absorption measurements. We demonstrate that hole transfer from photoexcited C60 molecules to SWCNTs can be tracked by the growth of narrow spectroscopic signatures of holes in the SWCNT "reporter layer". In bilayers with thick C60 layers, the SWCNT charge-related signatures display a slow rise over hundreds of picoseconds, reflecting exciton diffusion through the C60 layer to the interface. A model based on exciton diffusion with a Beer-Lambert excitation profile, as well as Monte Carlo simulations, gives the best fit to the data as a function of C60 layer thickness using an exciton diffusion length of approximately 5 nm.

Effect of nucleation on instability of step meandering during step-flow growth on vicinal 3C-SiC (0001) surfaces

NASA Astrophysics Data System (ADS)

Li, Yuan; Chen, Xuejiang; Su, Juan

2017-06-01

A three-dimensional kinetic Monte Carlo (KMC) model has been developed to study the step instability caused by nucleation during the step-flow growth of 3C-SiC. In the model, a lattice mesh was established to fix the position of atoms and bond partners based on the crystal lattice of 3C-SiC. The events considered in the model were adsorption and diffusion of adatoms on the terraces, attachment, detachment and interlayer transport of adatoms at the step edges, and nucleation of adatoms. Then the effects of nucleation on the instability of step meandering and the coalescence of both islands and steps were simulated by the model. The results showed that the instability of step meandering caused by nucleation was affected by the growth temperature. And the effects of nucleation on the instability was also analyzed. Moreover, the surface roughness as a function of time for different temperatures was discussed. Finally, a phase diagram was presented to predict in which conditions the effects of nucleation on step meandering become significant and the three different regimes, the step-flow (SF), 2D nucleation (2DN), and 3D layer by layer (3DLBL) were determined.

Time-Optimized High-Resolution Readout-Segmented Diffusion Tensor Imaging

PubMed Central

Reishofer, Gernot; Koschutnig, Karl; Langkammer, Christian; Porter, David; Jehna, Margit; Enzinger, Christian; Keeling, Stephen; Ebner, Franz

2013-01-01

Readout-segmented echo planar imaging with 2D navigator-based reacquisition is an uprising technique enabling the sampling of high-resolution diffusion images with reduced susceptibility artifacts. However, low signal from the small voxels and long scan times hamper the clinical applicability. Therefore, we introduce a regularization algorithm based on total variation that is applied directly on the entire diffusion tensor. The spatially varying regularization parameter is determined automatically dependent on spatial variations in signal-to-noise ratio thus, avoiding over- or under-regularization. Information about the noise distribution in the diffusion tensor is extracted from the diffusion weighted images by means of complex independent component analysis. Moreover, the combination of those features enables processing of the diffusion data absolutely user independent. Tractography from in vivo data and from a software phantom demonstrate the advantage of the spatially varying regularization compared to un-regularized data with respect to parameters relevant for fiber-tracking such as Mean Fiber Length, Track Count, Volume and Voxel Count. Specifically, for in vivo data findings suggest that tractography results from the regularized diffusion tensor based on one measurement (16 min) generates results comparable to the un-regularized data with three averages (48 min). This significant reduction in scan time renders high resolution (1×1×2.5 mm3) diffusion tensor imaging of the entire brain applicable in a clinical context. PMID:24019951

Transient diffraction grating measurements of molecular diffusion in the undergraduate laboratory

NASA Astrophysics Data System (ADS)

Spiegel, Daniel R.; Tuli, Santona

2011-07-01

Diffusion is a central process in many biological, chemical, and physical systems. We describe an experiment that employs the interference of laser beams to allow the measurement of molecular diffusion on submillimeter length scales. The interference fringes of two intersecting pump beams within a dye solution create a sinusoidal distribution of long-lived molecular excited states. A third probe beam is incident at a wavelength at which the indices of refraction of the ground and excited states are different, so the probe beam diffracts from the spatially periodic excited-state pattern. After the pump beams are switched off, the excited-state periodicity washes out as the system diffuses back to equilibrium. The molecular diffusion constant is obtained from the rate constant of the exponential decay of the diffracted beam. It is also possible to measure the excited-state lifetime.

The effect of diffusion induced lattice stress on the open-circuit voltage in silicon solar cells

NASA Technical Reports Server (NTRS)

Weizer, V. G.; Godlewski, M. P.

1984-01-01

It is demonstrated that diffusion induced stresses in low resistivity silicon solar cells can significantly reduce both the open-circuit voltage and collection efficiency. The degradation mechanism involves stress induced changes in both the minority carrier mobility and the diffusion length. Thermal recovery characteristics indicate that the stresses are relieved at higher temperatures by divacancy flow (silicon self diffusion). The level of residual stress in as-fabricated cells was found to be negligible in the cells tested.

Diffuse charge dynamics in ionic thermoelectrochemical systems.

PubMed

Stout, Robert F; Khair, Aditya S

2017-08-01

Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1/Dκ^{2}, where D is the Brownian diffusion coefficient of both ion species, and κ^{-1} is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L^{2}/D, where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion

Diffuse charge dynamics in ionic thermoelectrochemical systems

NASA Astrophysics Data System (ADS)

Stout, Robert F.; Khair, Aditya S.

2017-08-01

Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1 /D κ2 , where D is the Brownian diffusion coefficient of both ion species, and κ-1 is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L2/D , where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion

A computational kinetic model of diffusion for molecular systems.

PubMed

Teo, Ivan; Schulten, Klaus

2013-09-28

Regulation of biomolecular transport in cells involves intra-protein steps like gating and passage through channels, but these steps are preceded by extra-protein steps, namely, diffusive approach and admittance of solutes. The extra-protein steps develop over a 10-100 nm length scale typically in a highly particular environment, characterized through the protein's geometry, surrounding electrostatic field, and location. In order to account for solute energetics and mobility of solutes in this environment at a relevant resolution, we propose a particle-based kinetic model of diffusion based on a Markov State Model framework. Prerequisite input data consist of diffusion coefficient and potential of mean force maps generated from extensive molecular dynamics simulations of proteins and their environment that sample multi-nanosecond durations. The suggested diffusion model can describe transport processes beyond microsecond duration, relevant for biological function and beyond the realm of molecular dynamics simulation. For this purpose the systems are represented by a discrete set of states specified by the positions, volumes, and surface elements of Voronoi grid cells distributed according to a density function resolving the often intricate relevant diffusion space. Validation tests carried out for generic diffusion spaces show that the model and the associated Brownian motion algorithm are viable over a large range of parameter values such as time step, diffusion coefficient, and grid density. A concrete application of the method is demonstrated for ion diffusion around and through the Eschericia coli mechanosensitive channel of small conductance ecMscS.

Mode-converted diffuse ultrasonic backscatter.

PubMed

Hu, Ping; Kube, Christopher M; Koester, Lucas W; Turner, Joseph A

2013-08-01

Diffuse ultrasonic backscatter describes the scattering of elastic waves from interfaces within heterogeneous materials. Previously, theoretical models have been developed for the diffuse backscatter of longitudinal-to-longitudinal (L-L) wave scattering within polycrystalline materials. Following a similar formalism, a mode-conversion scattering model is presented here to quantify the component of an incident longitudinal wave that scatters and is converted to a transverse (shear) wave within a polycrystalline sample. The model is then used to fit experimental measurements associated with a pitch-catch transducer configuration performed using a sample of 1040 steel. From these measurements, an average material correlation length is determined. This value is found to be in agreement with results from L-L scattering measurements and is on the order of the grain size as determined from optical micrographs. Mode-converted ultrasonic backscatter is influenced much less by the front-wall reflection than an L-L measurement and it provides additional microstructural information that is not accessible in any other manner.

A double medium model for diffusion in fluid-bearing rock

NASA Astrophysics Data System (ADS)

Wang, H. F.

1993-09-01

The concept of a double porosity medium to model fluid flow in fractured rock has been applied to model diffusion in rock containing a small amount of a continuous fluid phase that surrounds small volume elements of the solid matrix. The model quantifies the relative role of diffusion in the fluid and solid phases of the rock. The fluid is the fast diffusion path, but the solid contains the volumetrically significant amount of the diffusing species. The double medium model consists of two coupled differential equations. One equation is the diffusion equation for the fluid concentration; it contains a source term for change in the average concentration of the diffusing species in the solid matrix. The second equation represents the assumption that the change in average concentration in a solid element is proportional to the difference between the average concentration in the solid and the concentration in the fluid times the solid-fluid partition coefficient. The double medium model is shown to apply to laboratory data on iron diffusion in fluid-bearing dunite and to measured oxygen isotope ratios at marble-metagranite contacts. In both examples, concentration profiles are calculated for diffusion taking place at constant temperature, where a boundary value changes suddenly and is subsequently held constant. Knowledge of solid diffusivities can set a lower bound to the length of time over which diffusion occurs, but only the product of effective fluid diffusivity and time is constrained for times longer than the characteristic solid diffusion time. The double medium results approach a local, grain-scale equilibrium model for times that are large relative to the time constant for solid diffusion.

Development of a High-Performance Wind Turbine Equipped with a Brimmed Diffuser Shroud

NASA Astrophysics Data System (ADS)

Ohya, Yuji; Karasudani, Takashi; Sakurai, Akira; Inoue, Masahiro

We have developed a new wind turbine system that consists of a diffuser shroud with a broad-ring brim at the exit periphery and a wind turbine inside it. The brimmed-diffuser shroud plays the role of a device for collecting and accelerating the approaching wind. Emphasis is placed on positioning the brim at the exit of the diffuser shroud. Namely, the brim generates a very low-pressure region in the exit neighborhood of the diffuser by strong vortex formation and draws more mass flow to the wind turbine inside the diffuser shroud. To obtain a higher power output of the shrouded wind turbine, we have examined the optimal form for the brimmed diffuser, such as the diffuser open angle, brim height, hub ratio, centerbody length, inlet shroud shape and so on. As a result, a shrouded wind turbine equipped with a brimmed diffuser has been developed, and demonstrated power augmentation for a given turbine diameter and wind speed by a factor of about five compared to a standard (bare) wind turbine.

Diffusion NMR methods applied to xenon gas for materials study

NASA Technical Reports Server (NTRS)

Mair, R. W.; Rosen, M. S.; Wang, R.; Cory, D. G.; Walsworth, R. L.

2002-01-01

We report initial NMR studies of (i) xenon gas diffusion in model heterogeneous porous media and (ii) continuous flow laser-polarized xenon gas. Both areas utilize the pulsed gradient spin-echo (PGSE) techniques in the gas phase, with the aim of obtaining more sophisticated information than just translational self-diffusion coefficients--a brief overview of this area is provided in the Introduction. The heterogeneous or multiple-length scale model porous media consisted of random packs of mixed glass beads of two different sizes. We focus on observing the approach of the time-dependent gas diffusion coefficient, D(t) (an indicator of mean squared displacement), to the long-time asymptote, with the aim of understanding the long-length scale structural information that may be derived from a heterogeneous porous system. We find that D(t) of imbibed xenon gas at short diffusion times is similar for the mixed bead pack and a pack of the smaller sized beads alone, hence reflecting the pore surface area to volume ratio of the smaller bead sample. The approach of D(t) to the long-time limit follows that of a pack of the larger sized beads alone, although the limiting D(t) for the mixed bead pack is lower, reflecting the lower porosity of the sample compared to that of a pack of mono-sized glass beads. The Pade approximation is used to interpolate D(t) data between the short- and long-time limits. Initial studies of continuous flow laser-polarized xenon gas demonstrate velocity-sensitive imaging of much higher flows than can generally be obtained with liquids (20-200 mm s-1). Gas velocity imaging is, however, found to be limited to a resolution of about 1 mm s-1 owing to the high diffusivity of gases compared with liquids. We also present the first gas-phase NMR scattering, or diffusive-diffraction, data, namely flow-enhanced structural features in the echo attenuation data from laser-polarized xenon flowing through a 2 mm glass bead pack. c2002 John Wiley & Sons, Ltd.

Analysis of diffusion in curved surfaces and its application to tubular membranes

PubMed Central

Klaus, Colin James Stockdale; Raghunathan, Krishnan; DiBenedetto, Emmanuele; Kenworthy, Anne K.

2016-01-01

Diffusion of particles in curved surfaces is inherently complex compared with diffusion in a flat membrane, owing to the nonplanarity of the surface. The consequence of such nonplanar geometry on diffusion is poorly understood but is highly relevant in the case of cell membranes, which often adopt complex geometries. To address this question, we developed a new finite element approach to model diffusion on curved membrane surfaces based on solutions to Fick’s law of diffusion and used this to study the effects of geometry on the entry of surface-bound particles into tubules by diffusion. We show that variations in tubule radius and length can distinctly alter diffusion gradients in tubules over biologically relevant timescales. In addition, we show that tubular structures tend to retain concentration gradients for a longer time compared with a comparable flat surface. These findings indicate that sorting of particles along the surfaces of tubules can arise simply as a geometric consequence of the curvature without any specific contribution from the membrane environment. Our studies provide a framework for modeling diffusion in curved surfaces and suggest that biological regulation can emerge purely from membrane geometry. PMID:27733625

Classification Order of Surface-Confined Intermixing at Epitaxial Interface

NASA Astrophysics Data System (ADS)

Michailov, M.

The self-organization phenomena at epitaxial interface hold special attention in contemporary material science. Being relevant to the fundamental physical problem of competing, long-range and short-range atomic interactions in systems with reduced dimensionality, these phenomena have found exacting academic interest. They are also of great technological importance for their ability to bring spontaneous formation of regular nanoscale surface patterns and superlattices with exotic properties. The basic phenomenon involved in this process is surface diffusion. That is the motivation behind the present study which deals with important details of diffusion scenarios that control the fine atomic structure of epitaxial interface. Consisting surface imperfections (terraces, steps, kinks, and vacancies), the interface offers variety of barriers for surface diffusion. Therefore, the adatoms and clusters need a certain critical energy to overcome the corresponding diffusion barriers. In the most general case the critical energies can be attained by variation of the system temperature. Hence, their values define temperature limits of system energy gaps associated with different diffusion scenarios. This systematization imply classification order of surface alloying: blocked, incomplete, and complete. On that background, two diffusion problems, related to the atomic-scale surface morphology, will be discussed. The first problem deals with diffusion of atomic clusters on atomically smooth interface. On flat domains, far from terraces and steps, we analyzed the impact of size, shape, and cluster/substrate lattice misfit on the diffusion behavior of atomic clusters (islands). We found that the lattice constant of small clusters depends on the number N of building atoms at 1 < N ≤ 10. In heteroepitaxy, this effect of variable lattice constant originates from the enhanced charge transfer and the strong influence of the surface potential on cluster atomic arrangement. At constant

Correlated diffusion of colloidal particles near a liquid-liquid interface.

PubMed

Zhang, Wei; Chen, Song; Li, Na; Zhang, Jia Zheng; Chen, Wei

2014-01-01

Optical microscopy and multi-particle tracking are used to investigate the cross-correlated diffusion of quasi two-dimensional colloidal particles near an oil-water interface. The behaviors of the correlated diffusion along longitudinal and transverse direction are asymmetric. It is shown that the characteristic length for longitudinal and transverse correlated diffusion are particle diameter d and the distance z from particle center to the interface, respectively, for large particle separation z. The longitudinal and transverse correlated diffusion coefficient D||(r) and D[perpendicular](r) are independent of the colloidal area fraction n when n < 0.3, which indicates that the hydrodynamic interactions(HIs) among the particles are dominated by HIs through the surrounding fluid for small n. For high area fraction n > 0.4 the power law exponent for the spatial decay of [Formula: see text] begins to decrease, which suggests the HIs are more contributed from the 2D particle monolayer self for large n.

Fractional Diffusion Equations and Anomalous Diffusion

NASA Astrophysics Data System (ADS)

Evangelista, Luiz Roberto; Kaminski Lenzi, Ervin

2018-01-01

Preface; 1. Mathematical preliminaries; 2. A survey of the fractional calculus; 3. From normal to anomalous diffusion; 4. Fractional diffusion equations: elementary applications; 5. Fractional diffusion equations: surface effects; 6. Fractional nonlinear diffusion equation; 7. Anomalous diffusion: anisotropic case; 8. Fractional Schrödinger equations; 9. Anomalous diffusion and impedance spectroscopy; 10. The Poisson–Nernst–Planck anomalous (PNPA) models; References; Index.

Normal and Anomalous Diffusion: An Analytical Study Based on Quantum Collision Dynamics and Boltzmann Transport Theory.

PubMed

Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

2016-09-15

Diffusion, an emergent nonequilibrium transport phenomenon, is a nontrivial manifestation of the correlation between the microscopic dynamics of individual molecules and their statistical behavior observed in experiments. We present a thorough investigation of this viewpoint using the mathematical tools of quantum scattering, within the framework of Boltzmann transport theory. In particular, we ask: (a) How and when does a normal diffusive transport become anomalous? (b) What physical attribute of the system is conceptually useful to faithfully rationalize large variations in the coefficient of normal diffusion, observed particularly within the dynamical environment of biological cells? To characterize the diffusive transport, we introduce, analogous to continuous phase transitions, the curvature of the mean square displacement as an order parameter and use the notion of quantum scattering length, which measures the effective interactions between the diffusing molecules and the surrounding, to define a tuning variable, η. We show that the curvature signature conveniently differentiates the normal diffusion regime from the superdiffusion and subdiffusion regimes and the critical point, η = ηc, unambiguously determines the coefficient of normal diffusion. To solve the Boltzmann equation analytically, we use a quantum mechanical expression for the scattering amplitude in the Boltzmann collision term and obtain a general expression for the effective linear collision operator, useful for a variety of transport studies. We also demonstrate that the scattering length is a useful dynamical characteristic to rationalize experimental observations on diffusive transport in complex systems. We assess the numerical accuracy of the present work with representative experimental results on diffusion processes in biological systems. Furthermore, we advance the idea of temperature-dependent effective voltage (of the order of 1 μV or less in a biological environment, for example

Diffusion of Sites versus Polymers in Polyelectrolyte Complexes and Multilayers.

PubMed

Fares, Hadi M; Schlenoff, Joseph B

2017-10-18

It has long been assumed that the spontaneous formation of materials such as complexes and multilayers from charged polymers depends on (inter)diffusion of these polyelectrolytes. Here, we separately examine the mass transport of polymer molecules and extrinsic sites-charged polyelectrolyte repeat units balanced by counterions-within thin films of polyelectrolyte complex, PEC, using sensitive isotopic labeling techniques. The apparent diffusion coefficients of these sites within PEC films of poly(diallyldimethylammonium), PDADMA, and poly(styrenesulfonate), PSS, are at least 2 orders of magnitude faster than the diffusion of polyelectrolytes themselves. This is because site diffusion requires only local rearrangements of polyelectrolyte repeat units, placing far fewer kinetic limitations on the assembly of polyelectrolyte complexes in all of their forms. Site diffusion strongly depends on the salt concentration (ionic strength) of the environment, and diffusion of PDADMA sites is faster than that of PSS sites, accounting for the asymmetric nature of multilayer growth. Site diffusion is responsible for multilayer growth in the linear and into the exponential regimes, which explains how PDADMA can mysteriously "pass through" layers of PSS. Using quantitative relationships between site diffusion coefficient and salt concentration, conditions were identified that allowed the diffusion length to always exceed the film thickness, leading to full exponential growth over 3 orders of magnitude thickness. Both site and polymer diffusion were independent of molecular weight, suggesting that ion pairing density is a limiting factor. Polyelectrolyte complexes are examples of a broader class of dynamic bulk polymeric materials that (self-) assemble via the transport of cross-links or defects rather than actual molecules.

Fluctuations in diffusion processes in microgravity.

PubMed

Mazzoni, Stefano; Cerbino, Roberto; Vailati, Alberto; Giglio, Marzio

2006-09-01

It has been shown recently that diffusion processes exhibit giant nonequilibrium fluctuations (NEFs). That is, the diffusing fronts display corrugations whose length scale ranges from the molecular to the macroscopic one. The amplitude of the NEF diverges following a power law behavior proportional to q(-4) (where q is the wave vector). However, fluctuations of wave number smaller than a critical "rolloff" wave vector are quenched by the presence of gravity. It is therefore expected that in microgravity conditions, the amplitude of the NEF should be boosted by the absence of the buoyancy-driven restoring force. This may affect any diffusion process performed in microgravity, such as the crystallization of a protein solution induced by the diffusion of a salt buffer. The aim of GRADFLEX (GRAdient-Driven FLuctuation EXperiment), a joint project of ESA and NASA, is to investigate the presence of NEFs arising in a diffusion process under microgravity conditions. The project consists of two experiments. One is carried out by UNIMI (University of Milan) and INFM (Istituto Nazionale per la Fisica della Materia) and is focused on NEF in a concentration diffusion process. The other experiment is performed by UCSB (University of California at Santa Barbara) concerning temperature NEF in a simple fluid. In the UNIMI part of the GRADFLEX experimental setup, NEFs are induced in a binary mixture by means of the Soret effect. The diagnostic method is an all-optical quantitative shadowgraph technique. The power spectrum of the induced NEFs is obtained by the processing of the shadowgraph images. A detailed description of the experimental apparatus as well as the ground-based experimental results is presented here for the UNIMI-INFM experiment. The GRADFLEX payload is scheduled to fly on the FOTON M3 capsule in April 2007.

Diffusion of progestogens through Silastic rubber implants.

PubMed

Lifchez, A S; Scommegna, A

1970-05-01

Silastic rubber capsules in 2 thicknesses (.42 mm and .80 mm) and 3 lengths (9, 14, and 19 mm) were filled with progesterone, Provera, Norgestrel, or chlormadinone acetate and implanted under the skin of rats, and the amount of steroid released was measured after 1, 2, 4, and 8 weeks. The amount of steroid released was also measured from progesterone-filled capsules .42 mm thick and varying from 19-32 mm long inserted in the uterus of 16 women volunteers for 1-7 days. The rate of release of each steroid in the rats was found to be proportionate to the length of the capsule and related, but not proportional to the thickness of the capsule. The release rate of progesterone was 3-20 times greater than that of the other steroids, while Norgestrel diffused at the lowest rate. The influence of thickness of capsule was greater for the steroids with the highest diffusion rate, progesterone and chlormadinone acetate. The release rates of all except chlormadinone acetate were higher in the 1st week. The release rates of the synthetic progestins, unlike that of progesterone, were relatively constant after the 1st week. The release rate of progesterone tended to be related to the amount remaining in the capsule when the amount became small. The measured amount of progesterone released each day from each intrauterine capsule was also proportional to its length. It appears that Norgestrel, Provera, and chlormadinone acetate are all released slowly enough and have enough biologic activity at low concentrations to have a contraceptive effect for well over 1 year when administered in a 30 mm intrauterine capsule.

Single-molecule diffusion and conformational dynamics by spatial integration of temporal fluctuations

PubMed Central

Serag, Maged F.; Abadi, Maram; Habuchi, Satoshi

2014-01-01

Single-molecule localization and tracking has been used to translate spatiotemporal information of individual molecules to map their diffusion behaviours. However, accurate analysis of diffusion behaviours and including other parameters, such as the conformation and size of molecules, remain as limitations to the method. Here, we report a method that addresses the limitations of existing single-molecular localization methods. The method is based on temporal tracking of the cumulative area occupied by molecules. These temporal fluctuations are tied to molecular size, rates of diffusion and conformational changes. By analysing fluorescent nanospheres and double-stranded DNA molecules of different lengths and topological forms, we demonstrate that our cumulative-area method surpasses the conventional single-molecule localization method in terms of the accuracy of determined diffusion coefficients. Furthermore, the cumulative-area method provides conformational relaxation times of structurally flexible chains along with diffusion coefficients, which together are relevant to work in a wide spectrum of scientific fields. PMID:25283876

Two tandem queues with general renewal input. 2: Asymptotic expansions for the diffusion model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Knessl, C.; Tier, C.

1999-10-01

In Part 1 the authors formulated and solved a diffusion model for two tandem queues with exponential servers and general renewal arrivals. They thus obtained the easy traffic diffusion approximation to the steady state joint queue length distribution for this network. Here they study asymptotic and numerical properties of the diffusion approximation. In particular, analytical expressions are obtained for the tail probabilities. Both the joint distribution of the two queues and the marginal distribution of the second queue are considered. They also give numerical illustrations of how this marginal is affected by changes in the arrival and service processes.

Magnesite Dissolution Rates Across Scales: Role of Spatial Heterogeneity, Equilibrium Lengths, and Reactive Time Scales

NASA Astrophysics Data System (ADS)

Wen, H.; Li, L.

2017-12-01

This work develops a general rate law for magnesite dissolution in heterogeneous media under variable flow and length conditions, expanding the previous work under one particular flow and length conditions (Wen and Li, 2017). We aim to answer: 1) How does spatial heterogeneity influence the time and length scales to reach equilibrium? 2) How do relative timescales of advection, diffusion/dispersion, and reactions influence dissolution rates under variable flow and length conditions? We carried out 640 Monte-Carlo numerical experiments of magnesite dissolution within quartz matrix with heterogeneity characterized by permeability variance and correlation length under a range of length and flow velocity. A rate law Rhete = kAT(1-exp(τeq,m/τa))(1-exp(- Lβ))^α was developed. The former part is rates in equivalent homogeneous media kAT(1-exp(τeq,m/τa)), depending on rate constant k, magnesite surface area AT, and relative timescales of reactions τeq,m and advection τa. The latter term (1-exp(- Lβ))^α is the heterogeneity factor χ that quantifies the deviation of heterogeneous media from its homogeneous counterpart. The term has a scaling factor, called reactive transport number β=τa/(τad,r+τeq,m), for domain length L, and the geostatistical characteristics of heterogeneity α. The β quantifies the relative timescales of advection at the domain scale τa versus the advective-diffusive-dispersive transport time out of reactive zones τad,r and reaction time τeq,m. The χ is close to 1 and is insignificant under long residence time conditions (low flow velocity and / or long length) where the residence time is longer than the time needed for Mg to dissolve and transport out of reactive zones (τad,r+τeq,m) so that equilibrium is reached and homogenization occurs. In contrast, χ deviates from 1 and is significant only when β is small, which occurs at short length or fast flow where timescales of reactive transport in reactive zones are much longer than

Perpendicular Diffusion Coefficient of Comic Rays: The Presence of Weak Adiabatic Focusing

NASA Astrophysics Data System (ADS)

Wang, J. F.; Qin, G.; Ma, Q. M.; Song, T.; Yuan, S. B.

2017-08-01

The influence of adiabatic focusing on particle diffusion is an important topic in astrophysics and plasma physics. In the past, several authors have explored the influence of along-field adiabatic focusing on the parallel diffusion of charged energetic particles. In this paper, using the unified nonlinear transport theory developed by Shalchi and the method of He and Schlickeiser, we derive a new nonlinear perpendicular diffusion coefficient for a non-uniform background magnetic field. This formula demonstrates that the particle perpendicular diffusion coefficient is modified by along-field adiabatic focusing. For isotropic pitch-angle scattering and the weak adiabatic focusing limit, the derived perpendicular diffusion coefficient is independent of the sign of adiabatic focusing characteristic length. For the two-component model, we simplify the perpendicular diffusion coefficient up to the second order of the power series of the adiabatic focusing characteristic quantity. We find that the first-order modifying factor is equal to zero and that the sign of the second order is determined by the energy of the particles.

Global diffusion of cosmic rays in random magnetic fields

NASA Astrophysics Data System (ADS)

Snodin, A. P.; Shukurov, A.; Sarson, G. R.; Bushby, P. J.; Rodrigues, L. F. S.

2016-04-01

The propagation of charged particles, including cosmic rays, in a partially ordered magnetic field is characterized by a diffusion tensor whose components depend on the particle's Larmor radius RL and the degree of order in the magnetic field. Most studies of the particle diffusion presuppose a scale separation between the mean and random magnetic fields (e.g. there being a pronounced minimum in the magnetic power spectrum at intermediate scales). Scale separation is often a good approximation in laboratory plasmas, but not in most astrophysical environments such as the interstellar medium (ISM). Modern simulations of the ISM have numerical resolution of the order of 1 pc, so the Larmor radius of the cosmic rays that dominate in energy density is at least 106 times smaller than the resolved scales. Large-scale simulations of cosmic ray propagation in the ISM thus rely on oversimplified forms of the diffusion tensor. We take the first steps towards a more realistic description of cosmic ray diffusion for such simulations, obtaining direct estimates of the diffusion tensor from test particle simulations in random magnetic fields (with the Larmor radius scale being fully resolved), for a range of particle energies corresponding to 10-2 ≲ RL/lc ≲ 103, where lc is the magnetic correlation length. We obtain explicit expressions for the cosmic ray diffusion tensor for RL/lc ≪ 1, that might be used in a sub-grid model of cosmic ray diffusion. The diffusion coefficients obtained are closely connected with existing transport theories that include the random walk of magnetic lines.

Rotational diffusion of nonpolar and ionic solutes in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imides: is solute rotation always influenced by the length of the alkyl chain on the imidazolium cation?

PubMed

Gangamallaiah, V; Dutt, G B

2012-10-25

In an attempt to find out whether the length of the alkyl chain on the imidazolium cation has a bearing on solute rotation, temperature-dependent fluorescence anisotropies of three structurally similar solutes have been measured in a series of 1-alkyl-3-methylimidazolium (alkyl = methyl, ethyl, propyl, butyl, and hexyl) bis(trifluoromethylsulfonyl)imides. Solute-solvent coupling constants obtained from the experimentally measured reorientation times with the aid of Stokes-Einstein-Debye hydrodynamic theory indicate that there is no influence of the length of the alkyl chain on the rotation of nonpolar, anionic, and cationic solutes 9-phenylanthracene (9-PA), fluorescein (FL), and rhodamine 110 (R110), respectively. It has also been noticed that the rotational diffusion of 9-PA is closer to the predictions of slip hydrodynamics, whereas the rotation of negatively charged FL and positively charged R110 is almost identical and follows stick hydrodynamics in these ionic liquids. Despite having similar shape and size, ionic solutes rotate slower by a factor of 3-4 compared to the nonpolar solute. Interplay of specific and electrostatic interactions between FL and the imidazolium cation of the ionic liquids, and between R110 and the bis(trifluoromethylsulfonyl)imide anion, appear to be responsible for the observed behavior. These results are an indication that the length of the alkyl chain on the imidazolium cation does not alter their physical properties in a manner that has an effect on solute rotation.

Edge enhanced growth induced shape transition in the formation of GaN nanowall network

NASA Astrophysics Data System (ADS)

Nayak, Sanjay; Kumar, Rajendra; Shivaprasad, S. M.

2018-01-01

We address the mechanism of early stages of growth and shape transition of the unique nanowall network (NwN) of GaN by experimentally monitoring its morphological evolution and complementing it by first-principles calculations. Using atomic force and scanning electron microscopy, we observe the formation of oval shaped islands at very early stages of the growth which later transformed into tetrahedron shaped (3 faced pyramid) islands. These tetrahedron shaped islands further grow anisotropically along their edges of the (20 2 ¯ 1) facets to form the wall-like structure as the growth proceeds. The mechanism of this crystal growth is discussed in light of surface free energies of the different surfaces, adsorption energy, and diffusion barrier of Ga ad-atoms on the (20 2 ¯ 1) facets. By first-principles calculations, we find that the diffusion barrier of ad-atoms reduces with decreasing width of facets and is responsible for the anisotropic growth leading to the formation of NwN. This study suggests that formation of NwN is an archetype example of structure dependent attachment kinetic instability induced shape transition in thin film growth.

On the role of mobile nanoclusters in 2D island nucleation on Si(111)-(7 × 7) surface

NASA Astrophysics Data System (ADS)

Rogilo, D. I.; Fedina, L. I.; Kosolobov, S. S.; Latyshev, A. V.

2018-01-01

Two-dimensional (2D) Si island nucleation has been studied by in situ reflection electron microscopy within a wide temperature range (650-1090 °C ) on large-scale (∼10-100 μm) terraces to exclude the impact of step permeability and adatom sink to steps. The dependence of 2D island concentration N2D on substrate temperature T and Si deposition rate R displays N2D∝Rχexp (E2D/kT) scaling which parameters change from χ≈0.81, E2D≈1.02 eV to χ≈0.5, E2D≈1.8 eV when Si(111) surface converts from (1 × 1) structure to (7 × 7) reconstruction. We propose that this strong E2D rise accompanied by χ reduction is caused by the change of dominating diffusing particles from adatoms to reconstruction induced nanoclusters. Using a rate-equation model developed to account the dynamics of both diffusing species on the Si(111)-(7 × 7) surface, we show that a stable nucleus of a 2D island appears when two mobile nanoclusters merge together while nucleation kinetics is limited by their attachment to island edges.

Strange kinetics of bulk-mediated diffusion on lipid bilayers

PubMed Central

Campagnola, Grace; Nepal, Kanti; Peersen, Olve B.

2016-01-01

Diffusion at solid-liquid interfaces is crucial in many technological and biophysical processes. Although its behavior seems deceivingly simple, recent studies showing passive superdiffusive transport suggest diffusion on surfaces may hide rich complexities. In particular, bulk-mediated diffusion occurs when molecules are transiently released from the surface to perform three-dimensional excursions into the liquid bulk. This phenomenon bears the dichotomy where a molecule always return to the surface but the mean jump length is infinite. Such behavior is associated with a breakdown of the central limit theorem and weak ergodicity breaking. Here, we use single-particle tracking to study the statistics of bulk-mediated diffusion on a supported lipid bilayer. We find that the time-averaged mean square displacement (MSD) of individual trajectories, the archetypal measure in diffusion processes, does not converge to the ensemble MSD but it remains a random variable, even in the long observation-time limit. The distribution of time averages is shown to agree with a Lévy flight model. Our results also unravel intriguing anomalies in the statistics of displacements. The time averaged MSD is shown to depend on experimental time and investigations of fractional moments show a scaling 〈|r(t)|q〉 ∼ tqv(q) with non-linear exponents, i.e. v(q) ≠ const. This type of behavior is termed strong anomalous diffusion and is rare among experimental observations. PMID:27095275

Probing Exciton Diffusion and Dissociation in Single-Walled Carbon Nanotube-C60 Heterojunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dowgiallo, Anne-Marie; Mistry, Kevin S.; Johnson, Justin C.

The efficiency of thin-film organic photovoltaic (OPV) devices relies heavily upon the transport of excitons to type-II heterojunction interfaces, where there is sufficient driving force for exciton dissociation and ultimately the formation of charge carriers. Semiconducting single-walled carbon nanotubes (SWCNTs) are strong near-infrared absorbers that form type-II heterojunctions with fullerenes such as C60. Although the efficiencies of SWCNT-fullerene OPV devices have climbed over the past few years, questions remain regarding the fundamental factors that currently limit their performance. In this study, we determine the exciton diffusion length in the C60 layer of SWCNT-C60 bilayer active layers using femtosecond transient absorptionmore » measurements. We demonstrate that hole transfer from photoexcited C60 molecules to SWCNTs can be tracked by the growth of narrow spectroscopic signatures of holes in the SWCNT 'reporter layer'. In bilayers with thick C60 layers, the SWCNT charge-related signatures display a slow rise over hundreds of picoseconds, reflecting exciton diffusion through the C60 layer to the interface. A model based on exciton diffusion with a Beer-Lambert excitation profile, as well as Monte Carlo simulations, gives the best fit to the data as a function of C60 layer thickness using an exciton diffusion length of approximately 5 nm.« less

Influences of Exciton Diffusion and Exciton-Exciton Annihilation on Photon Emission Statistics of Carbon Nanotubes.

PubMed

Ma, Xuedan; Roslyak, Oleskiy; Duque, Juan G; Pang, Xiaoying; Doorn, Stephen K; Piryatinski, Andrei; Dunlap, David H; Htoon, Han

2015-07-03

Pump-dependent photoluminescence imaging and second-order photon correlation studies have been performed on individual single-walled carbon nanotubes (SWCNTs) at room temperature. These studies enable the extraction of both the exciton diffusion constant and the Auger recombination coefficient. A linear correlation between these parameters is attributed to the effect of environmental disorder in setting the exciton mean free path and capture-limited Auger recombination at this length scale. A suppression of photon antibunching is attributed to the creation of multiple spatially nonoverlapping excitons in SWCNTs, whose diffusion length is shorter than the laser spot size. We conclude that complete antibunching at room temperature requires an enhancement of the exciton-exciton annihilation rate that may become realizable in SWCNTs allowing for strong exciton localization.

How thin barrier metal can be used to prevent Co diffusion in the modern integrated circuits?

NASA Astrophysics Data System (ADS)

Dixit, Hemant; Konar, Aniruddha; Pandey, Rajan; Ethirajan, Tamilmani

2017-11-01

In modern integrated circuits (ICs), billions of transistors are connected to each other via thin metal layers (e.g. copper, cobalt, etc) known as interconnects. At elevated process temperatures, inter-diffusion of atomic species can occur among these metal layers, causing sub-optimal performance of interconnects, which may lead to the failure of an IC. Thus, typically a thin barrier metal layer is used to prevent the inter-diffusion of atomic species within interconnects. For ICs with sub-10 nm transistors (10 nm technology node), the design rule (thickness scaling) demands the thinnest possible barrier layer. Therefore, here we investigate the critical thickness of a titanium-nitride (TiN) barrier that can prevent the cobalt diffusion using multi-scale modeling and simulations. First, we compute the Co diffusion barrier in crystalline and amorphous TiN with the nudged elastic band method within first-principles density functional theory simulations. Later, using the calculated activation energy barriers, we quantify the Co diffusion length in the TiN metal layer with the help of kinetic Monte Carlo simulations. Such a multi-scale modelling approach yields an exact critical thickness of the metal layer sufficient to prevent the Co diffusion in IC interconnects. We obtain a diffusion length of a maximum of 2 nm for a typical process of thermal annealing at 400 °C for 30 min. Our study thus provides useful physical insights for the Co diffusion in the TiN layer and further quantifies the critical thickness (~2 nm) to which the metal barrier layer can be thinned down for sub-10 nm ICs.

Deep-level transient spectroscopy studies of Ni- and Zn-diffused vapor-phase-epitaxy n-GaAs

NASA Technical Reports Server (NTRS)

Partin, D. L.; Chen, J. W.; Milnes, A. G.; Vassamillet, L. F.

1979-01-01

The paper presents deep-level transient spectroscopy studies of Ni- and Zn-diffused vapor-phase epitaxy n-GaAs. Nickel diffused into VPE n-GaAs reduces the hole diffusion length L sub p from 4.3 to 1.1 microns. Deep-level transient spectroscopy was used to identify energy levels in Ni-diffused GaAs; the as-grown VPE GaAs contains traces of these levels and an electron trap. Ni diffusion reduces the concentration of this level by an amount that matches the increase in concentration of each of the two Ni-related levels. A technique for measuring minority-carrier capture cross sections was developed, which indicates that L sub p in Ni-diffused VPE n-GaAs is controlled by the E sub c - 0.39 eV defect level.

Fully Modulated Turbulent Diffusion Flames in Microgravity*

NASA Astrophysics Data System (ADS)

Sangras, Ravikiran; Hermanson, James C.; Johari, Hamid; Stocker, Dennis P.; Hegde, Uday G.

2001-11-01

Fully modulated, turbulent diffusion flames are studied in microgravity in 2.2 s drop-tower tests with a co-flow combustor. The fuel consists of pure ethylene or a 50/50 mixture with nitrogen; the oxidizer is either normal air or up to 40% oxygen in nitrogen. A fast solenoid valve is used to fully modulate (completely shut off) the fuel flow. The injection times range from 5 to 400 ms with a duty-cycle of 0.1 - 0.5. The fuel nozzle is 2 mm in diameter with a jet Reynolds number of 5000. The shortest injection times yield compact puffs with a mean flame length as little as 20% of that of the steady-state flame. The reduction in flame length appears to be somewhat greater in microgravity than in normal gravity. As the injection time increases, elongated flames result with a mean flame length comparable to that of a steady flame. The injection time for which the steady-state flame length is approached is shorter for lower air/fuel ratios. For a given duty-cycle, the separation between puffs is greater in microgravity than in normal gravity. For compact puffs, increasing the duty-cycle appears to increase the flame length more in microgravity than in normal gravity. The microgravity flame puffs do not exhibit the vortex-ring-like structure seen in normal gravity.

Diffusing-wave spectroscopy in a standard dynamic light scattering setup

NASA Astrophysics Data System (ADS)

Fahimi, Zahra; Aangenendt, Frank J.; Voudouris, Panayiotis; Mattsson, Johan; Wyss, Hans M.

2017-12-01

Diffusing-wave spectroscopy (DWS) extends dynamic light scattering measurements to samples with strong multiple scattering. DWS treats the transport of photons through turbid samples as a diffusion process, thereby making it possible to extract the dynamics of scatterers from measured correlation functions. The analysis of DWS data requires knowledge of the path length distribution of photons traveling through the sample. While for flat sample cells this path length distribution can be readily calculated and expressed in analytical form; no such expression is available for cylindrical sample cells. DWS measurements have therefore typically relied on dedicated setups that use flat sample cells. Here we show how DWS measurements, in particular DWS-based microrheology measurements, can be performed in standard dynamic light scattering setups that use cylindrical sample cells. To do so we perform simple random-walk simulations that yield numerical predictions of the path length distribution as a function of both the transport mean free path and the detection angle. This information is used in experiments to extract the mean-square displacement of tracer particles in the material, as well as the corresponding frequency-dependent viscoelastic response. An important advantage of our approach is that by performing measurements at different detection angles, the average path length through the sample can be varied. For measurements performed on a single sample cell, this gives access to a wider range of length and time scales than obtained in a conventional DWS setup. Such angle-dependent measurements also offer an important consistency check, as for all detection angles the DWS analysis should yield the same tracer dynamics, even though the respective path length distributions are very different. We validate our approach by performing measurements both on aqueous suspensions of tracer particles and on solidlike gelatin samples, for which we find our DWS-based microrheology

Performance of active feedforward control systems in non-ideal, synthesized diffuse sound fields.

PubMed

Misol, Malte; Bloch, Christian; Monner, Hans Peter; Sinapius, Michael

2014-04-01

The acoustic performance of passive or active panel structures is usually tested in sound transmission loss facilities. A reverberant sending room, equipped with one or a number of independent sound sources, is used to generate a diffuse sound field excitation which acts as a disturbance source on the structure under investigation. The spatial correlation and coherence of such a synthesized non-ideal diffuse-sound-field excitation, however, might deviate significantly from the ideal case. This has consequences for the operation of an active feedforward control system which heavily relies on the acquisition of coherent disturbance source information. This work, therefore, evaluates the spatial correlation and coherence of ideal and non-ideal diffuse sound fields and considers the implications on the performance of a feedforward control system. The system under consideration is an aircraft-typical double panel system, equipped with an active sidewall panel (lining), which is realized in a transmission loss facility. Experimental results for different numbers of sound sources in the reverberation room are compared to simulation results of a comparable generic double panel system excited by an ideal diffuse sound field. It is shown that the number of statistically independent noise sources acting on the primary structure of the double panel system depends not only on the type of diffuse sound field but also on the sample lengths of the processed signals. The experimental results show that the number of reference sensors required for a defined control performance exhibits an inverse relationship to control filter length.

Exact Solutions of Linear Reaction-Diffusion Processes on a Uniformly Growing Domain: Criteria for Successful Colonization

PubMed Central

Simpson, Matthew J

2015-01-01

Many processes during embryonic development involve transport and reaction of molecules, or transport and proliferation of cells, within growing tissues. Mathematical models of such processes usually take the form of a reaction-diffusion partial differential equation (PDE) on a growing domain. Previous analyses of such models have mainly involved solving the PDEs numerically. Here, we present a framework for calculating the exact solution of a linear reaction-diffusion PDE on a growing domain. We derive an exact solution for a general class of one-dimensional linear reaction—diffusion process on 0length of the growing domain. Comparing our exact solutions with numerical approximations confirms the veracity of the method. Furthermore, our examples illustrate a delicate interplay between: (i) the rate at which the domain elongates, (ii) the diffusivity associated with the spreading density profile, (iii) the reaction rate, and (iv) the initial condition. Altering the balance between these four features leads to different outcomes in terms of whether an initial profile, located near x = 0, eventually overcomes the domain growth and colonizes the entire length of the domain by reaching the boundary where x = L(t). PMID:25693183

Exact solutions of linear reaction-diffusion processes on a uniformly growing domain: criteria for successful colonization.

PubMed

Simpson, Matthew J

2015-01-01

Many processes during embryonic development involve transport and reaction of molecules, or transport and proliferation of cells, within growing tissues. Mathematical models of such processes usually take the form of a reaction-diffusion partial differential equation (PDE) on a growing domain. Previous analyses of such models have mainly involved solving the PDEs numerically. Here, we present a framework for calculating the exact solution of a linear reaction-diffusion PDE on a growing domain. We derive an exact solution for a general class of one-dimensional linear reaction-diffusion process on 0length of the growing domain. Comparing our exact solutions with numerical approximations confirms the veracity of the method. Furthermore, our examples illustrate a delicate interplay between: (i) the rate at which the domain elongates, (ii) the diffusivity associated with the spreading density profile, (iii) the reaction rate, and (iv) the initial condition. Altering the balance between these four features leads to different outcomes in terms of whether an initial profile, located near x = 0, eventually overcomes the domain growth and colonizes the entire length of the domain by reaching the boundary where x = L(t).

Use of cylindrical diffusing fibers as detectors for interstitial tissue spectroscopy

NASA Astrophysics Data System (ADS)

Baran, Timothy M.; Foster, Thomas H.

2015-03-01

Interstitial photodynamic therapy (iPDT) describes the use of implanted optical fibers for delivery of treatment light to activate photosensitizer in regions that can be located deep within the body. Since sensitive healthy structures are often located nearby, this requires careful treatment planning that is dependent on tissue optical properties. Determination of these values usually involves the insertion of additional fibers into the volume, or the use of flat-cleaved optical fibers as both treatment sources and detectors. The insertion of additional fibers is undesirable, and cylindrical diffusers have been shown to offer superior treatment characteristics compared to flat-cleaved fibers. Using cylindrical diffusers as detectors for spectroscopic measurement is therefore attractive. We describe the determination of the detection profile for a particular cylindrical diffuser design and derive the scatterer concentration gradient within the diffuser core. This detection profile is compared to previously characterized diffusers, and is shown to be dependent on the diffuser design. For diffusers with a constant scatterer concentration and distal mirror, the detection profile is localized to the proximal end of the diffusing region. For diffusers with variable scattering concentration along their length and no distal mirror, the detection profile is shown to be more uniform along the diffusing region. We also present preliminary results showing the recovery of optical properties using arrays of cylindrical diffusing fibers as sources and detectors, with a mean error of 4.4% in the determination of μeff. The accuracy of these results is comparable to those obtained with other methods of optical property recovery.

A potential-energy scaling model to simulate the initial stages of thin-film growth

NASA Technical Reports Server (NTRS)

Heinbockel, J. H.; Outlaw, R. A.; Walker, G. H.

1983-01-01

A solid on solid (SOS) Monte Carlo computer simulation employing a potential energy scaling technique was used to model the initial stages of thin film growth. The model monitors variations in the vertical interaction potential that occur due to the arrival or departure of selected adatoms or impurities at all sites in the 400 sq. ft. array. Boltzmann ordered statistics are used to simulate fluctuations in vibrational energy at each site in the array, and the resulting site energy is compared with threshold levels of possible atomic events. In addition to adsorption, desorption, and surface migration, adatom incorporation and diffusion of a substrate atom to the surface are also included. The lateral interaction of nearest, second nearest, and third nearest neighbors is also considered. A series of computer experiments are conducted to illustrate the behavior of the model.

Three-temperature plasma shock solutions with gray radiation diffusion

DOE PAGES

Johnson, Bryan M.; Klein, Richard I.

2016-04-19

Here we discuss the effects of radiation on the structure of shocks in a fully ionized plasma are investigated by solving the steady-state fluid equations for ions, electrons, and radiation. The electrons and ions are assumed to have the same bulk velocity but separate temperatures, and the radiation is modeled with the gray diffusion approximation. Both electron and ion conduction are included, as well as ion viscosity. When the material is optically thin, three-temperature behavior occurs. When the diffusive flux of radiation is important but radiation pressure is not, two-temperature behavior occurs, with the electrons strongly coupled to the radiation.more » Since the radiation heats the electrons on length scales that are much longer than the electron–ion Coulomb coupling length scale, these solutions resemble radiative shock solutions rather than plasma shock solutions that neglect radiation. When radiation pressure is important, all three components are strongly coupled. Results with constant values for the transport and coupling coefficients are compared to a full numerical simulation with a good match between the two, demonstrating that steady shock solutions constitute a straightforward and comprehensive verification test methodology for multi-physics numerical algorithms.« less

Three-temperature plasma shock solutions with gray radiation diffusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Bryan M.; Klein, Richard I.

Here we discuss the effects of radiation on the structure of shocks in a fully ionized plasma are investigated by solving the steady-state fluid equations for ions, electrons, and radiation. The electrons and ions are assumed to have the same bulk velocity but separate temperatures, and the radiation is modeled with the gray diffusion approximation. Both electron and ion conduction are included, as well as ion viscosity. When the material is optically thin, three-temperature behavior occurs. When the diffusive flux of radiation is important but radiation pressure is not, two-temperature behavior occurs, with the electrons strongly coupled to the radiation.more » Since the radiation heats the electrons on length scales that are much longer than the electron–ion Coulomb coupling length scale, these solutions resemble radiative shock solutions rather than plasma shock solutions that neglect radiation. When radiation pressure is important, all three components are strongly coupled. Results with constant values for the transport and coupling coefficients are compared to a full numerical simulation with a good match between the two, demonstrating that steady shock solutions constitute a straightforward and comprehensive verification test methodology for multi-physics numerical algorithms.« less

Minority carrier diffusion and defects in InGaAsN grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Kurtz, Steven R.; Klem, J. F.; Allerman, A. A.; Sieg, R. M.; Seager, C. H.; Jones, E. D.

2002-02-01

To gain insight into the nitrogen-related defects of InGaAsN, nitrogen vibrational mode spectra, Hall mobilities, and minority carrier diffusion lengths are examined for InGaAsN (1.1 eV band gap) grown by molecular beam epitaxy (MBE). Annealing promotes the formation of In-N bonding, and lateral carrier transport is limited by large scale (≫mean free path) material inhomogeneities. Comparing solar cell quantum efficiencies with our earlier results for devices grown by metalorganic chemical vapor deposition (MOCVD), we find significant electron diffusion in the MBE material (reversed from the hole diffusion in MOCVD material), and minority carrier diffusion in InGaAsN cannot be explained by a "universal," nitrogen-related defect.

Measurement of the magneto-optical correlation length in turbid media

NASA Astrophysics Data System (ADS)

Lenke, Ralf; Eisenmann, Christoph; Reinke, Daniel; Maret, Georg

2002-11-01

In multiple light scattering media, magnetic field induced circular birefringence (Faraday effect) influences interference effects such as speckle pattern or coherent backscattering. It was predicted that in the diffusive regime the relevant correlation length with respect to the Faraday rotation l*F differs, in general, from the transport mean free path l*. We have experimentally verified the prediction that the ratio l*F/l* equals 2 for Rayleigh scattering and decreases to 1 with increasing scatterer size. We also discuss the influence of the structure factor on l*F.

Diffusive processes in a stochastic magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, H.; Vlad, M.; Vanden Eijnden, E.

1995-05-01

The statistical representation of a fluctuating (stochastic) magnetic field configuration is studied in detail. The Eulerian correlation functions of the magnetic field are determined, taking into account all geometrical constraints: these objects form a nondiagonal matrix. The Lagrangian correlations, within the reasonable Corrsin approximation, are reduced to a single scalar function, determined by an integral equation. The mean square perpendicular deviation of a geometrical point moving along a perturbed field line is determined by a nonlinear second-order differential equation. The separation of neighboring field lines in a stochastic magnetic field is studied. We find exponentiation lengths of both signs describing,more » in particular, a decay (on the average) of any initial anisotropy. The vanishing sum of these exponentiation lengths ensures the existence of an invariant which was overlooked in previous works. Next, the separation of a particle`s trajectory from the magnetic field line to which it was initially attached is studied by a similar method. Here too an initial phase of exponential separation appears. Assuming the existence of a final diffusive phase, anomalous diffusion coefficients are found for both weakly and strongly collisional limits. The latter is identical to the well known Rechester-Rosenbluth coefficient, which is obtained here by a more quantitative (though not entirely deductive) treatment than in earlier works.« less

Diffusive, Supersonic X-ray Transport in Foam Cylinders

NASA Astrophysics Data System (ADS)

Back, Christina A.

1999-11-01

Diffusive supersonic radiation transport, where the ratio of the diffusive radiation front velocity to the material sound speed >2 has been studied in a series of laboratory experiments on low density foams. This work is of interest for radiation transport in basic science and astrophysics. The Marshak radiation wave transport is studied for both low and high Z foam materials and for different length foams in a novel hohlraum geometry that allows direct comparisons with 2-dimensional analytic models and code simulations. The radiation wave is created by a ~ 80 eV near blackbody 12-ns long drive or a ~ 200 eV 1.2-2.4 ns long drive generated by laser-heated Au hohlraums. The targets are SiO2 and Ta2O5 aerogel foams of varying lengths which span 10 to 50 mg/cc densities. Clean signatures of radiation breakout were observed by radially resolved face-on transmission measurements of the radiation flux at a photon energy of 250 eV or 550 eV. The high quality data provides new detailed information on the importance of both the fill and wall material opacities and heat capacities in determining the radiation front speed and curvature. note number.

Proton Diffusion through Bilayer Pores

DOE PAGES

McDaniel, Jesse G.; Yethiraj, Arun

2017-09-26

The transport of protons through channels in complex environments is important in biology and materials science. In this work, we use multistate empirical valence bond simulations to study proton transport within a well-defined bilayer pore in a lamellar L β phase lyotropic liquid crystal (LLC). The LLC is formed from the self-assembly of dicarboxylate gemini surfactants in water, and a bilayer-spanning pore of radius of approximately 3–5 Å results from the uneven partitioning of surfactants between the two leaflets of the lamella. Local proton diffusion within the pore is significantly faster than diffusion at the bilayer surface, which is duemore » to the greater hydrophobicity of the surfactant/water interface within the pore. Proton diffusion proceeds by surface transport along exposed hydrophobic pockets at the surfactant/water interface and depends on the continuity of hydronium–water hydrogen bond networks. At the bilayer surface, there is a reduced fraction of the “Zundel” intermediates that are central to the Grotthuss transport mechanism, whereas the fraction of these species within the bilayer pore is similar to that in bulk water. Our results demonstrate that the chemical nature of the confining interface, in addition to confinement length scale, is an important determiner of local proton transport in nanoconfined aqueous environments.« less

Confining the nucleation and overgrowth of Rh to the {111} facets of Pd nanocrystal seeds: the roles of capping agent and surface diffusion.

PubMed

Xie, Shuifen; Peng, Hsin-Chieh; Lu, Ning; Wang, Jinguo; Kim, Moon J; Xie, Zhaoxiong; Xia, Younan

2013-11-06

This article describes a systematic study of the spatially confined growth of Rh atoms on Pd nanocrystal seeds, with a focus on the blocking effect of a surface capping agent and the surface diffusion of adatoms. We initially used Pd cuboctahedrons as the seeds to illustrate the concept and to demonstrate the capabilities of our approach. Because the Pd{100} facets were selectively capped by a layer of chemisorbed Br(–) or I(–) ions, we were able to confine the nucleation and deposition of Rh atoms solely on the {111} facets of a Pd seed. When the synthesis was conducted at a relatively low temperature, the deposition of Rh atoms followed an island growth mode because of the high Rh–Rh interatomic binding energy. We also facilitated the surface diffusion of deposited Rh atoms by increasing the reaction temperature and decreasing the injection rate for the Rh precursor. Under these conditions, the deposition of Rh on the Pd{111} facets was switched to a layered growth mode. We further successfully extended this approach to a variety of other types of Pd polyhedral seeds that contained Pd{111} and Pd{100} facets in different proportions on the surface. As expected, a series of Pd–Rh bimetallic nanocrystals with distinctive elemental distributions were obtained. We could remove the Pd cores through selective chemical etching to generate Rh hollow nanoframes with different types and degrees of porosity. This study clearly demonstrates the importance of facet capping, surface diffusion, and reaction kinetics in controlling the morphologies of bimetallic nanocrystals during a seed-mediated process. It also provides a new direction for the rational design and synthesis of nanocrystals with spatially controlled distributions of elements for a variety of applications.

Carrier diffusion as a measure of carrier/exciton transfer rate in InAs/InGaAsP/InP hybrid quantum dot-quantum well structures emitting at telecom spectral range

NASA Astrophysics Data System (ADS)

Rudno-Rudziński, W.; Biegańska, D.; Misiewicz, J.; Lelarge, F.; Rousseau, B.; Sek, G.

2018-01-01

We investigate the diffusion of photo-generated carriers (excitons) in hybrid two dimensional-zero dimensional tunnel injection structures, based on strongly elongated InAs quantum dots (called quantum dashes, QDashes) of various heights, designed for emission at around 1.5 μm, separated by a 3.5 nm wide barrier from an 8 nm wide In0.64Ga0.36As0.78P0.22 quantum well (QW). By measuring the spectrally filtered real space images of the photoluminescence patterns with high resolution, we probe the spatial extent of the emission from QDashes. Deconvolution with the exciting light spot shape allows us to extract the carrier/exciton diffusion lengths. For the non-resonant excitation case, the diffusion length depends strongly on excitation power, pointing at carrier interactions and phonons as its main driving mechanisms. For the case of excitation resonant with absorption in the adjacent QW, the diffusion length does not depend on excitation power for low excitation levels since the generated carriers do not have sufficient excess kinetic energy. It is also found that the diffusion length depends on the quantum-mechanical coupling strength between QW and QDashes, controlled by changing the dash size. It influences the energy difference between the QDash ground state of the system and the quantum well levels, which affects the tunneling rates. When that QW-QDash level separation decreases, the probability of capturing excitons generated in the QW by QDashes increases, which is reflected by the decreased diffusion length from approx. 5 down to 3 μm.

Over 95% of large-scale length uniformity in template-assisted electrodeposited nanowires by subzero-temperature electrodeposition.

PubMed

Shin, Sangwoo; Kong, Bo Hyun; Kim, Beom Seok; Kim, Kyung Min; Cho, Hyung Koun; Cho, Hyung Hee

2011-07-23

In this work, we report highly uniform growth of template-assisted electrodeposited copper nanowires on a large area by lowering the deposition temperature down to subzero centigrade. Even with highly disordered commercial porous anodic aluminum oxide template and conventional potentiostatic electrodeposition, length uniformity over 95% can be achieved when the deposition temperature is lowered down to -2.4°C. Decreased diffusion coefficient and ion concentration gradient due to the lowered deposition temperature effectively reduces ion diffusion rate, thereby favors uniform nanowire growth. Moreover, by varying the deposition temperature, we show that also the pore nucleation and the crystallinity can be controlled.

Continuous-time random-walk model for anomalous diffusion in expanding media

NASA Astrophysics Data System (ADS)

Le Vot, F.; Abad, E.; Yuste, S. B.

2017-09-01

Expanding media are typical in many different fields, e.g., in biology and cosmology. In general, a medium expansion (contraction) brings about dramatic changes in the behavior of diffusive transport properties such as the set of positional moments and the Green's function. Here, we focus on the characterization of such effects when the diffusion process is described by the continuous-time random-walk (CTRW) model. As is well known, when the medium is static this model yields anomalous diffusion for a proper choice of the probability density function (pdf) for the jump length and the waiting time, but the behavior may change drastically if a medium expansion is superimposed on the intrinsic random motion of the diffusing particle. For the case where the jump length and the waiting time pdfs are long-tailed, we derive a general bifractional diffusion equation which reduces to a normal diffusion equation in the appropriate limit. We then study some particular cases of interest, including Lévy flights and subdiffusive CTRWs. In the former case, we find an analytical exact solution for the Green's function (propagator). When the expansion is sufficiently fast, the contribution of the diffusive transport becomes irrelevant at long times and the propagator tends to a stationary profile in the comoving reference frame. In contrast, for a contracting medium a competition between the spreading effect of diffusion and the concentrating effect of contraction arises. In the specific case of a subdiffusive CTRW in an exponentially contracting medium, the latter effect prevails for sufficiently long times, and all the particles are eventually localized at a single point in physical space. This "big crunch" effect, totally absent in the case of normal diffusion, stems from inefficient particle spreading due to subdiffusion. We also derive a hierarchy of differential equations for the moments of the transport process described by the subdiffusive CTRW model in an expanding medium

Continuous-time random-walk model for anomalous diffusion in expanding media.

PubMed

Le Vot, F; Abad, E; Yuste, S B

2017-09-01

Expanding media are typical in many different fields, e.g., in biology and cosmology. In general, a medium expansion (contraction) brings about dramatic changes in the behavior of diffusive transport properties such as the set of positional moments and the Green's function. Here, we focus on the characterization of such effects when the diffusion process is described by the continuous-time random-walk (CTRW) model. As is well known, when the medium is static this model yields anomalous diffusion for a proper choice of the probability density function (pdf) for the jump length and the waiting time, but the behavior may change drastically if a medium expansion is superimposed on the intrinsic random motion of the diffusing particle. For the case where the jump length and the waiting time pdfs are long-tailed, we derive a general bifractional diffusion equation which reduces to a normal diffusion equation in the appropriate limit. We then study some particular cases of interest, including Lévy flights and subdiffusive CTRWs. In the former case, we find an analytical exact solution for the Green's function (propagator). When the expansion is sufficiently fast, the contribution of the diffusive transport becomes irrelevant at long times and the propagator tends to a stationary profile in the comoving reference frame. In contrast, for a contracting medium a competition between the spreading effect of diffusion and the concentrating effect of contraction arises. In the specific case of a subdiffusive CTRW in an exponentially contracting medium, the latter effect prevails for sufficiently long times, and all the particles are eventually localized at a single point in physical space. This "big crunch" effect, totally absent in the case of normal diffusion, stems from inefficient particle spreading due to subdiffusion. We also derive a hierarchy of differential equations for the moments of the transport process described by the subdiffusive CTRW model in an expanding medium

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

NASA Astrophysics Data System (ADS)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

2017-06-01

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

Tortuosity measurement and the effects of finite pulse widths on xenon gas diffusion NMR studies of porous media

NASA Technical Reports Server (NTRS)

Mair, R. W.; Hurlimann, M. D.; Sen, P. N.; Schwartz, L. M.; Patz, S.; Walsworth, R. L.

2001-01-01

We have extended the utility of NMR as a technique to probe porous media structure over length scales of approximately 100-2000 microm by using the spin 1/2 noble gas 129Xe imbibed into the system's pore space. Such length scales are much greater than can be probed with NMR diffusion studies of water-saturated porous media. We utilized Pulsed Gradient Spin Echo NMR measurements of the time-dependent diffusion coefficient, D(t), of the xenon gas filling the pore space to study further the measurements of both the pore surface-area-to-volume ratio, S/V(p), and the tortuosity (pore connectivity) of the medium. In uniform-size glass bead packs, we observed D(t) decreasing with increasing t, reaching an observed asymptote of approximately 0.62-0.65D(0), that could be measured over diffusion distances extending over multiple bead diameters. Measurements of D(t)/D(0) at differing gas pressures showed this tortuosity limit was not affected by changing the characteristic diffusion length of the spins during the diffusion encoding gradient pulse. This was not the case at the short time limit, where D(t)/D(0) was noticeably affected by the gas pressure in the sample. Increasing the gas pressure, and hence reducing D(0) and the diffusion during the gradient pulse served to reduce the previously observed deviation of D(t)/D(0) from the S/V(p) relation. The Pade approximation is used to interpolate between the long and short time limits in D(t). While the short time D(t) points lay above the interpolation line in the case of small beads, due to diffusion during the gradient pulse on the order of the pore size, it was also noted that the experimental D(t) data fell below the Pade line in the case of large beads, most likely due to finite size effects.

Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Specht, Eliot D; Ma, Jie; Delaire, Olivier A

2015-01-01

Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

The role of advection and diffusion in waste disposal by sea urchin embryos

NASA Astrophysics Data System (ADS)

Clark, Aaron; Licata, Nicholas

2014-03-01

We determine the first passage probability for the absorption of waste molecules released from the microvilli of sea urchin embryos. We calculate a perturbative solution of the advection-diffusion equation for a linear shear profile similar to the fluid environment which the embryos inhabit. Rapid rotation of the embryo results in a concentration boundary layer of comparable thickness to the length of the microvilli. A comparison of the results to the regime of diffusion limited transport indicates that fluid flow is advantageous for efficient waste disposal.

Modeling fluid diffusion in cerebral white matter with random walks in complex environments

NASA Astrophysics Data System (ADS)

Levy, Amichai; Cwilich, Gabriel; Buldyrev, Sergey V.; Weeden, Van J.

2012-02-01

Recent studies with diffusion MRI have shown new aspects of geometric order in the brain, including complex path coherence within the cerebral cortex, and organization of cerebral white matter and connectivity across multiple scales. The main assumption of these studies is that water molecules diffuse along myelin sheaths of neuron axons in the white matter and thus the anisotropy of their diffusion tensor observed by MRI can provide information about the direction of the axons connecting different parts of the brain. We model the diffusion of particles confined in the space of between the bundles of cylindrical obstacles representing fibrous structures of various orientations. We have investigated the directional properties of the diffusion, by studying the angular distribution of the end point of the random walks as a function of their length, to understand the scale over which the distribution randomizes. We will show evidence of qualitative change in the behavior of the diffusion for different volume fractions of obstacles. Comparisons with three-dimensional MRI images will be illustrated.

Carbon chain abundance in the diffuse interstellar medium

NASA Technical Reports Server (NTRS)

Allamandola, L. J.; Hudgins, D. M.; Bauschlicher, C. W. Jr; Langhoff, S. R.

1999-01-01

Thanks to the mid-IR sensitivities of the ISO and IRTS orbiting spectrometers it is now possible to search the diffuse interstellar medium for heretofore inaccessible molecular emission. In view of the recent strong case for the presence of C(7-) (Kirkwood et al. 1998, Tulej et al. 1998),and the fact that carbon chains possess prominent infrared active modes in a very clean portion of the interstellar spectrum, we have analyzed the IRTS spectrum of the diffuse interstellar medium for the infrared signatures of these species. Theoretical and experimental infrared band frequencies and absolute intensities of many different carbon chain species are presented. These include cyanopolyynes, neutral and anionic linear carbon molecules, and neutral and ionized, even-numbered, hydrogenated carbon chains. We show that--as a family--these species have abundances in the diffuse ISM on the order of 10(-10) with respect to hydrogen, values consistent with their abundances in dense molecular clouds. Assuming an average length of 10 C atoms per C-chain implies that roughly a millionth of the cosmically available carbon is in the form of carbon chains and that carbon chains can account for a few percent of the visible to near-IR diffuse interstellar band (DIB) total equivalent width (not DIB number).

End Effects and Load Diffusion in Composite Structures

NASA Technical Reports Server (NTRS)

Horgan, Cornelius O.; Ambur, D. (Technical Monitor); Nemeth, M. P. (Technical Monitor)

2002-01-01

The research carried out here builds on our previous NASA supported research on the general topic of edge effects and load diffusion in composite structures. Further fundamental solid mechanics studies were carried out to provide a basis for assessing the complicated modeling necessary for large scale structures used by NASA. An understanding of the fundamental mechanisms of load diffusion in composite subcomponents is essential in developing primary composite structures. Specific problems recently considered were focussed on end effects in sandwich structures and for functionally graded materials. Both linear and nonlinear (geometric and material) problems have been addressed. Our goal is the development of readily applicable design formulas for the decay lengths in terms of non-dimensional material and geometric parameters. Analytical models of load diffusion behavior are extremely valuable in building an intuitive base for developing refined modeling strategies and assessing results from finite element analyses. The decay behavior of stresses and other field quantities provides a significant aid towards this process. The analysis is also amenable to parameter study with a large parameter space and should be useful in structural tailoring studies.

A positive-definite form of bounce-averaged quasilinear velocity diffusion for the parallel inhomogeneity in a tokamak

NASA Astrophysics Data System (ADS)

Lee, Jungpyo; Smithe, David; Wright, John; Bonoli, Paul

2018-02-01

In this paper, the analytical form of the quasilinear diffusion coefficients is modified from the Kennel-Engelmann diffusion coefficients to guarantee the positive definiteness of its bounce average in a toroidal geometry. By evaluating the parallel inhomogeneity of plasmas and magnetic fields in the trajectory integral, we can ensure the positive definiteness and help illuminate some non-resonant toroidal effects in the quasilinear diffusion. When the correlation length of the plasma-wave interaction is comparable to the magnetic field variation length, the variation becomes important and the parabolic variation at the outer-midplane, the inner-midplane, and trapping tips can be evaluated by Airy functions. The new form allows the coefficients to include both resonant and non-resonant contributions, and the correlations between the consecutive resonances and in many poloidal periods. The positive-definite form is implemented in a wave code TORIC and we present an example for ITER using this form.

Observational Inferences of Lateral Eddy Diffusivity in the Halocline of the Beaufort Gyre

NASA Astrophysics Data System (ADS)

Meneghello, G.; Marshall, J.; Cole, S. T.; Timmermans, M. L.

2017-12-01

Using Ekman pumping rates mediated by sea-ice in the Arctic Ocean's Beaufort Gyre (BG), the magnitude of lateral eddy diffusivities required to balance downward pumping is inferred. In this limit — that of vanishing residual-mean circulation — eddy-induced upwelling exactly balances downward pumping. The implied eddy diffusivity varies spatially with values of 50-400 m2/s, and decays with depth. Eddy diffusivity estimated using mixing length theory applied to BG mooring data exhibits a similar range of values from 100 m2/s to more than 600 m2/s, and also decays with depth. We conclude that eddy diffusivities in the BG are likely large enough to balance downward Ekman pumping, arresting the deepening of the gyre and suggesting that eddies play a zero-order role in buoyancy and freshwater budgets of the BG.

Observational Inferences of Lateral Eddy Diffusivity in the Halocline of the Beaufort Gyre

NASA Astrophysics Data System (ADS)

Meneghello, Gianluca; Marshall, John; Cole, Sylvia T.; Timmermans, Mary-Louise

2017-12-01

Using Ekman pumping rates mediated by sea ice in the Arctic Ocean's Beaufort Gyre (BG), the magnitude of lateral eddy diffusivities required to balance downward pumping is inferred. In this limit—that of vanishing residual-mean circulation—eddy-induced upwelling exactly balances downward pumping. The implied eddy diffusivity varies spatially and decays with depth, with values of 50-400 m2/s. Eddy diffusivity estimated using mixing length theory applied to BG mooring data exhibits a similar decay with depth and range of values from 100 m2/s to more than 600 m2/s. We conclude that eddy diffusivities in the BG are likely large enough to balance downward Ekman pumping, arresting the deepening of the gyre and suggesting that eddies play a zero-order role in buoyancy and freshwater budgets of the BG.

Shapes of Nonbuoyant Round Luminous Hydrocarbon/Air Laminar Jet Diffusion Flames

NASA Technical Reports Server (NTRS)

Lin, K.-C.; Faeth, G. M.; Sunderland, P. B.; Urban, D. L.; Yuan, Z.-G.

1999-01-01

The shapes (luminous flame boundaries) of round luminous nonbuoyant soot-containing hydrocarbon/air laminar jet diffusion flames at microgravity were found from color video images obtained on orbit in the Space Shuttle Columbia. Test conditions included ethylene- and propane-fueled flames burning in still air at an ambient temperature of 300 K, ambient pressures of 35-130 kPa, initial jet diameters of 1.6 and 2.7 mm, and jet exit Reynolds numbers of 45-170. Present test times were 100-200 s and yielded steady axisymmetric flames that were close to the laminar smoke point (including flames both emitting and not emitting soot) with luminous flame lengths of 15-63 mm. The present soot-containing flames had larger luminous flame lengths than earlier ground-based observations having similar burner configurations: 40% larger than the luminous flame lengths of soot-containing low gravity flames observed using an aircraft (KC-135) facility due to reduced effects of accelerative disturbances and unsteadiness; roughly twice as large as the luminous flame lengths of soot-containing normal gravity flames due to the absence of effects of buoyant mixing and roughly twice as large as the luminous flame lengths of soot-free low gravity flames observed using drop tower facilities due to the presence of soot luminosity and possible reduced effects of unsteadiness. Simplified expressions to estimate the luminous flame boundaries of round nonbuoyant laminar jet diffusion flames were obtained from the classical analysis of Spalding (1979); this approach provided Successful Correlations of flame shapes for both soot-free and soot-containing flames, except when the soot-containing flames were in the opened-tip configuration that is reached at fuel flow rates near and greater than the laminar smoke point fuel flow rate.

A first-principles and experimental study of helium diffusion in periclase MgO

NASA Astrophysics Data System (ADS)

Song, Zhewen; Wu, Henry; Shu, Shipeng; Krawczynski, Mike; Van Orman, James; Cherniak, Daniele J.; Bruce Watson, E.; Mukhopadhyay, Sujoy; Morgan, Dane

2018-02-01

The distribution of He isotopes is used to trace heterogeneities in the Earth's mantle, and is particularly useful for constraining the length scale of heterogeneity due to the generally rapid diffusivity of helium. However, such an analysis is challenging because He diffusivities are largely unknown in lower mantle phases, which can influence the He profiles in regions that cycle through the lower mantle. With this motivation, we have used first-principles simulations based on density functional theory to study He diffusion in MgO, an important lower mantle phase. We first studied the case of interstitial helium diffusion in perfect MgO and found a migration barrier of 0.73 eV at zero pressure. Then we used the kinetic Monte Carlo method to study the case of substitutional He diffusion in MgO, where we assumed that He diffuses on the cation sublattice through cation vacancies. We also performed experiments on He diffusion at atmospheric pressure using ion implantation and nuclear reaction analysis in both as-received and Ga-doped samples. A comparison between the experimental and simulation results are shown. This work provides a foundation for further studies at high-pressure.

Perpendicular Diffusion Coefficient of Comic Rays: The Presence of Weak Adiabatic Focusing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, J. F.; Ma, Q. M.; Song, T.

The influence of adiabatic focusing on particle diffusion is an important topic in astrophysics and plasma physics. In the past, several authors have explored the influence of along-field adiabatic focusing on the parallel diffusion of charged energetic particles. In this paper, using the unified nonlinear transport theory developed by Shalchi and the method of He and Schlickeiser, we derive a new nonlinear perpendicular diffusion coefficient for a non-uniform background magnetic field. This formula demonstrates that the particle perpendicular diffusion coefficient is modified by along-field adiabatic focusing. For isotropic pitch-angle scattering and the weak adiabatic focusing limit, the derived perpendicular diffusionmore » coefficient is independent of the sign of adiabatic focusing characteristic length. For the two-component model, we simplify the perpendicular diffusion coefficient up to the second order of the power series of the adiabatic focusing characteristic quantity. We find that the first-order modifying factor is equal to zero and that the sign of the second order is determined by the energy of the particles.« less

Diffusion archeology for diffusion progression history reconstruction.

PubMed

Sefer, Emre; Kingsford, Carl

2016-11-01

Diffusion through graphs can be used to model many real-world processes, such as the spread of diseases, social network memes, computer viruses, or water contaminants. Often, a real-world diffusion cannot be directly observed while it is occurring - perhaps it is not noticed until some time has passed, continuous monitoring is too costly, or privacy concerns limit data access. This leads to the need to reconstruct how the present state of the diffusion came to be from partial diffusion data. Here, we tackle the problem of reconstructing a diffusion history from one or more snapshots of the diffusion state. This ability can be invaluable to learn when certain computer nodes are infected or which people are the initial disease spreaders to control future diffusions. We formulate this problem over discrete-time SEIRS-type diffusion models in terms of maximum likelihood. We design methods that are based on submodularity and a novel prize-collecting dominating-set vertex cover (PCDSVC) relaxation that can identify likely diffusion steps with some provable performance guarantees. Our methods are the first to be able to reconstruct complete diffusion histories accurately in real and simulated situations. As a special case, they can also identify the initial spreaders better than the existing methods for that problem. Our results for both meme and contaminant diffusion show that the partial diffusion data problem can be overcome with proper modeling and methods, and that hidden temporal characteristics of diffusion can be predicted from limited data.

Effect of Annealing on Exciton Diffusion in a High Performance Small Molecule Organic Photovoltaic Material.

PubMed

Long, Yun; Hedley, Gordon J; Ruseckas, Arvydas; Chowdhury, Mithun; Roland, Thomas; Serrano, Luis A; Cooke, Graeme; Samuel, Ifor D W

2017-05-03

Singlet exciton diffusion was studied in the efficient organic photovoltaic electron donor material DTS(FBTTh 2 ) 2 . Three complementary time-resolved fluorescence measurements were performed: quenching in planar heterojunctions with an electron acceptor, exciton-exciton annihilation, and fluorescence depolarization. The average exciton diffusivity increases upon annealing from 1.6 × 10 -3 to 3.6 × 10 -3 cm 2 s -1 , resulting in an enhancement of the mean two-dimensional exciton diffusion length (L D = (4Dτ) 1/2 ) from 15 to 27 nm. About 30% of the excitons get trapped very quickly in as-cast films. The high exciton diffusion coefficient of the material leads to it being able to harvest excitons efficiently from large donor domains in bulk heterojunctions.

Effect of Annealing on Exciton Diffusion in a High Performance Small Molecule Organic Photovoltaic Material

PubMed Central

2017-01-01

Singlet exciton diffusion was studied in the efficient organic photovoltaic electron donor material DTS(FBTTh2)2. Three complementary time-resolved fluorescence measurements were performed: quenching in planar heterojunctions with an electron acceptor, exciton–exciton annihilation, and fluorescence depolarization. The average exciton diffusivity increases upon annealing from 1.6 × 10–3 to 3.6 × 10–3 cm2 s–1, resulting in an enhancement of the mean two-dimensional exciton diffusion length (LD = (4Dτ)1/2) from 15 to 27 nm. About 30% of the excitons get trapped very quickly in as-cast films. The high exciton diffusion coefficient of the material leads to it being able to harvest excitons efficiently from large donor domains in bulk heterojunctions. PMID:28358189

Glucose Sensing with Phenylboronic Acid Functionalized Hydrogel-Based Optical Diffusers

PubMed Central

2018-01-01

Phenylboronic acids have emerged as synthetic receptors that can reversibly bind to cis-diols of glucose molecules. The incorporation of phenylboronic acids in hydrogels offers exclusive attributes; for example, the binding process with glucose induces Donnan osmotic pressure resulting in volumetric changes in the matrix. However, their practical applications are hindered because of complex readout approaches and their time-consuming fabrication processes. Here, we demonstrate a microimprinting method to fabricate densely packed concavities in phenylboronic acid functionalized hydrogel films. A microengineered optical diffuser structure was imprinted on a phenylboronic acid based cis-diol recognizing motif prepositioned in a hydrogel film. The diffuser structure engineered on the hydrogel was based on laser-inscribed arrays of imperfect microlenses that focused the incoming light at different focal lengths and direction resulting in a diffused profile of light in transmission and reflection readout modes. The signature of the dimensional modulation was detected in terms of changing focal lengths of the microlenses due to the volumetric expansion of the hydrogel that altered the diffusion spectra and transmitted beam profile. The transmitted optical light spread and intensity through the sensor was measured to determine variation in glucose concentrations at physiological conditions. The sensor was integrated in a contact lens and placed over an artificial eye. Artificial stimulation of variation in glucose concentration allowed quantitative measurements using a smartphone’s photodiode. A smartphone app was utilized to convert the received light intensity to quantitative glucose concentration values. The developed sensing platform offers low cost, rapid fabrication, and easy detection scheme as compared to other optical sensing counterparts. The presented detection scheme may have applications in wearable real-time biomarker monitoring devices at point

Oscillatory electrostatic potential on graphene induced by group IV element decoration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Chunyan; Yu, Liwei; Liu, Xiaojie

The structures and electronic properties of partial C, Si and Ge decorated graphene were investigated by first-principles calculations. The calculations show that the interaction between graphene and the decoration patches is weak and the semiconductor patches act as agents for weak electron doping without much disturbing graphene electronic π-bands. Redistribution of electrons due to the partial decoration causes the electrostatic potential lower in the decorated graphene areas, thus induced an electric field across the boundary between the decorated and non-decorated domains. Such an alternating electric field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport.

Oscillatory electrostatic potential on graphene induced by group IV element decoration

DOE PAGES

Du, Chunyan; Yu, Liwei; Liu, Xiaojie; ...

2017-10-13

The structures and electronic properties of partial C, Si and Ge decorated graphene were investigated by first-principles calculations. The calculations show that the interaction between graphene and the decoration patches is weak and the semiconductor patches act as agents for weak electron doping without much disturbing graphene electronic π-bands. Redistribution of electrons due to the partial decoration causes the electrostatic potential lower in the decorated graphene areas, thus induced an electric field across the boundary between the decorated and non-decorated domains. Such an alternating electric field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport.

Chord-length and free-path distribution functions for many-body systems

NASA Astrophysics Data System (ADS)

Lu, Binglin; Torquato, S.

1993-04-01

We study fundamental morphological descriptors of disordered media (e.g., heterogeneous materials, liquids, and amorphous solids): the chord-length distribution function p(z) and the free-path distribution function p(z,a). For concreteness, we will speak in the language of heterogeneous materials composed of two different materials or ``phases.'' The probability density function p(z) describes the distribution of chord lengths in the sample and is of great interest in stereology. For example, the first moment of p(z) is the ``mean intercept length'' or ``mean chord length.'' The chord-length distribution function is of importance in transport phenomena and problems involving ``discrete free paths'' of point particles (e.g., Knudsen diffusion and radiative transport). The free-path distribution function p(z,a) takes into account the finite size of a simple particle of radius a undergoing discrete free-path motion in the heterogeneous material and we show that it is actually the chord-length distribution function for the system in which the ``pore space'' is the space available to a finite-sized particle of radius a. Thus it is shown that p(z)=p(z,0). We demonstrate that the functions p(z) and p(z,a) are related to another fundamentally important morphological descriptor of disordered media, namely, the so-called lineal-path function L(z) studied by us in previous work [Phys. Rev. A 45, 922 (1992)]. The lineal path function gives the probability of finding a line segment of length z wholly in one of the ``phases'' when randomly thrown into the sample. We derive exact series representations of the chord-length and free-path distribution functions for systems of spheres with a polydispersivity in size in arbitrary dimension D. For the special case of spatially uncorrelated spheres (i.e., fully penetrable spheres) we evaluate exactly the aforementioned functions, the mean chord length, and the mean free path. We also obtain corresponding analytical formulas for the case

Diffusive behavior of a greedy traveling salesman.

PubMed

Lipowski, Adam; Lipowska, Dorota

2011-06-01

Using Monte Carlo simulations we examine the diffusive properties of the greedy algorithm in the d-dimensional traveling salesman problem. Our results show that for d=3 and 4 the average squared distance from the origin (r(2)) is proportional to the number of steps t. In the d=2 case such a scaling is modified with some logarithmic corrections, which might suggest that d=2 is the critical dimension of the problem. The distribution of lengths also shows marked differences between d=2 and d>2 versions. A simple strategy adopted by the salesman might resemble strategies chosen by some foraging and hunting animals, for which anomalous diffusive behavior has recently been reported and interpreted in terms of Lévy flights. Our results suggest that broad and Lévy-like distributions in such systems might appear due to dimension-dependent properties of a search space.

Diffusing diffusivity: Rotational diffusion in two and three dimensions

NASA Astrophysics Data System (ADS)

Jain, Rohit; Sebastian, K. L.

2017-06-01

We consider the problem of calculating the probability distribution function (pdf) of angular displacement for rotational diffusion in a crowded, rearranging medium. We use the diffusing diffusivity model and following our previous work on translational diffusion [R. Jain and K. L. Sebastian, J. Phys. Chem. B 120, 3988 (2016)], we show that the problem can be reduced to that of calculating the survival probability of a particle undergoing Brownian motion, in the presence of a sink. We use the approach to calculate the pdf for the rotational motion in two and three dimensions. We also propose new dimensionless, time dependent parameters, αr o t ,2 D and αr o t ,3 D, which can be used to analyze the experimental/simulation data to find the extent of deviation from the normal behavior, i.e., constant diffusivity, and obtain explicit analytical expressions for them, within our model.

Substrate Effects for Atomic Chain Electronics

NASA Technical Reports Server (NTRS)

Yamada, Toshishige; Saini, Subhash (Technical Monitor)

1998-01-01

A substrate for future atomic chain electronics, where adatoms are placed at designated positions and form atomically precise device components, is studied theoretically. The substrate has to serve as a two-dimensional template for adatom mounting with a reasonable confinement barrier and also provide electronic isolation, preventing unwanted coupling between independent adatom structures. For excellent structural stability, we demand chemical bonding between the adatoms and substrate atoms, but then good electronic isolation may not be guaranteed. Conditions are clarified for good isolation. Because of the chemical bonding, fundamental adatom properties are strongly influenced: a chain with group IV adatoms having two chemical bonds, or a chain with group III adatoms having one chemical bond is semiconducting. Charge transfer from or to the substrate atoms brings about unintentional doping, and the electronic properties have to be considered for the entire combination of the adatom and substrate systems even if the adatom modes are well localized at the surface.

The Role of Triplet Exciton Diffusion in Light-Upconverting Polymer Glasses.

PubMed

Raišys, Steponas; Kazlauskas, Karolis; Juršėnas, Saulius; Simon, Yoan C

2016-06-22

Light upconversion (UC) via triplet-triplet annihilation (TTA) by using noncoherent photoexcitation at subsolar irradiance power densities is extremely attractive, particularly for enhanced solar energy harvesting. Unfortunately, practical TTA-UC application is hampered by low UC efficiency of upconverting polymer glasses, which is commonly attributed to poor exciton diffusion of the triplet excitons across emitter molecules. The present study addresses this issue by systematically evaluating triplet exciton diffusion coefficients and diffusion lengths (LD) in a UC model system based on platinum-octaethylporphyrin-sensitized poly(methyl methacrylate)/diphenylanthracene (emitter) films as a function of emitter concentration (15-40 wt %). For this evaluation time-resolved photoluminescence bulk-quenching technique followed by Stern-Volmer-type quenching analysis of experimental data was employed. The key finding is that although increasing emitter concentration in the disordered PMMA/DPA/PtOEP films improves triplet exciton diffusion, and thus LD, this does not result in enhanced UC quantum yield. Conversely, improved LD accompanied by the accelerated decay of UC intensity on millisecond time scale degrades TTA-UC performance at high emitter loadings (>25 wt %) and suggests that diffusion-enhanced nonradiative decay of triplet excitons is the major limiting factor.