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Sample records for inner-shell vacancy cascades

  1. Study of inner-shell vacancy cascades by coincidence techniques

    SciTech Connect

    LeBrun, T.; Arp, U.; MacDonald, M.; Southworth, S.H.

    1995-08-01

    An inner-shell vacancy in an atom decays by an intricate combination of Auger and fluorescence processes. The interrelation between these processes is not well understood because traditional studies of core-excited atoms focus on only one of the many particles that participate in the relaxation - largely ignoring the other components and the correlations between them. To understand these correlations we developed a coincidence technique that uses coincident detection of X-rays and electrons to select decay pathways that involve emission of both an X-ray photon and electrons. In the first application of this technique, the Ar 1s photoelectron spectrum was recorded selectively in coincidence with X-ray fluorescence to eliminate the asymmetric broadening and shifting of the energy distribution which results due to post-collision interaction with K-Auger electrons. This allowed the direct observation of the interaction between the photoelectron and the decay of core holes created after the initial photoionization event. We have also applied this technique to the much more complex problem of understanding Auger-electron spectra produced by vacancy cascades following inner-shell excitation. For example, we previously recorded non-coincident electron spectra of L{sub 2,3}MM Auger transitions following K-shell excitation of argon. Interpretation of these spectra is difficult because they are complicated and consist of many overlapping or unresolved Auger transitions between different ionic states.

  2. Atomic inner-shell transitions

    NASA Technical Reports Server (NTRS)

    Crasemann, B.; Chen, M. H.; Mark, H.

    1984-01-01

    Atomic inner-shell processes have quite different characteristics, in several important aspects, from processes in the optical regime. Energies are large, e.g., the 1s binding energy reaches 100 keV at Z = 87; relativistic and quantum-electrodynamic effects therefore are strong. Radiationless transitions vastly dominate over photon emission in most cases. Isolated inner-shell vacancies have pronounced single-particle character, with correlations generally contributing only approximately 1 eV to the 1s and 2p binding energies; the structure of such systems is thus well tractable by independent-particle self-consistent-field atomic models. For systems containing multiple deep inner-shell vacancies, or for highly stripped ions, the importance of relativistic intermediate coupling and configuration interaction becomes pronounced. Cancellation of the Coulomb interaction can lead to strong manifestations of the Breit interaction in such phenomena as multiplet splitting and hypersatellite X-ray shifts. Unique opportunities arise for the test of theory.

  3. Computation of Ion Charge State Distributions After Inner-Shell Ionization In Ne, Ar And Kr Atoms Using Monte Carlo Simulation

    SciTech Connect

    Mohammedein, Adel M.; Ghoneim, Adel A.; Al-Zanki, Jasem M.; El-Essawy, Ashraf H.

    2010-01-05

    Atomic reorganization starts by filling the initially inner-shell vacancy by a radiative transition (x-ray) or by a non-radiative transition (Auger and Coster-Kronig processes). New vacancies created during this atomic reorganization may in turn be filled by further radiative and non-radiative transitions until all vacancies reach the outermost occupied shells. The production of inner-shell vacancy in an atom and the de-excitation decays through radiative and non-radiative transitions may result in a change of the atomic potential; this change leads to the emission of an additional electron in the continuum (electron shake-off processes). In the present work, the ion charge state distributions (CSD) and mean atomic charge ions produced from inner-shell vacancy de-excitation decay are calculated for neutral Ne, Ar and Kr atoms. The calculations are carried out using Monte Carlo (MC) technique to simulate the cascade development after primary vacancy production. The radiative and non-radiative transitions for each vacancy are calculated in the simulation. In addition, the change of transition energies and transition rates due to multi vacancies produced in the atomic configurations through the cascade development are considered in the present work. It is found that considering the electron shake--off process and closing of non-allowed non-radiative channels improves the results of both charge state distributions (CSD) and average charge state. To check the validity of the present calculations, the results obtained are compared with available theoretical and experimental data. The present results are found to agree well with the available theoretical and experimental values.

  4. Inner-shell photodetachment from Ru-

    NASA Astrophysics Data System (ADS)

    Dumitriu, I.; Bilodeau, R. C.; Gorczyca, T. W.; Walter, C. W.; Gibson, N. D.; Pešić, Z. D.; Rolles, D.; Berrah, N.

    2010-10-01

    Inner-shell photodetachment from Ru- was studied near and above the 4p excitation region, 29-to-91-eV photon energy range, using a merged ion-photon-beam technique. The absolute photodetachment cross sections of Ru- ([Kr]4d75s2) leading to Ru+, Ru2+, and Ru3+ ion production were measured. In the near-threshold region, a Wigner s-wave law, including estimated postcollision interaction effects, locates the 4p3/2 detachment threshold between 40.10 and 40.27 eV. Additionally, the Ru2+ product spectrum provides evidence for simultaneous two-electron photodetachment (likely to the Ru+ 4p54d65s2 state) located near 49 eV. Resonance effects are observed due to interference between transitions of the 4p electrons to the quasibound 4p54d85s2 states and the 4d→ɛf continuum. Despite the large number of possible terms resulting from the Ru- 4d open shell, the cross section obtained from a 51-state LS-coupled R-matrix calculation agrees qualitatively well with the experimental data.

  5. Inner-shell excitation spectroscopy of peroxides

    NASA Astrophysics Data System (ADS)

    Harding, K. L.; Kalirai, S.; Hayes, R.; Ju, V.; Cooper, G.; Hitchcock, A. P.; Thompson, M. R.

    2015-11-01

    O 1s inner-shell excitation spectra of a number of vapor phase molecules containing peroxide bonds - hydrogen peroxide (H2O2), di-t-butylperoxide (tBuOtBu), benzoyl peroxide, ((C6H5(CO)O)2), luperox-F [1,3(4)-bis(tertbutylperoxyisopropyl) benzene], and analogous, non-peroxide compounds - water, t-butanol and benzoic acid have been measured. C 1s spectra are also reported. O 1s spectra of solid benzoic acid, di-t-butylperoxide and luperox-F recorded using a scanning transmission X-ray microscope, are also reported, and compared to the corresponding gaseous spectra. Spectral interpretation was aided by comparing the spectra of the peroxide and non-peroxide counterparts and with ab initio calculations. A characteristic O 1s → σ∗O-O transition at 533.0(3) eV is identified in each peroxide species, which is absent in the corresponding non-peroxide counterpart species. The energy and intensity of the 533 eV peroxide feature is stable and thus useful for analysis of peroxides in mixtures, such as tracking residual peroxide initiators, or peroxides produced in fuel cells.

  6. X-ray fluorescence/Auger-electron coincidence spectroscopy of vacancy cascades in atomic argon

    SciTech Connect

    Arp, U.; LeBrun, T.; Southworth, S.H.; Jung, M.; MacDonald, M.A.

    1996-12-01

    Argon L{sub 2.3}-M{sub 2.3}M{sub 2.3} Auger-electron spectra were measured in coincidence with K{alpha} fluorescent x-rays in studies of Ar K-shell vacancy decays at several photon energies above the K-threshold and on the 1s-4p resonance in atomic argon. The complex spectra recorded by conventional electron spectroscopy are greatly simplified when recorded in coincidence with fluorescent x-rays, allowing a more detailed analysis of the vacancy cascade process. The resulting coincidence spectra are compared with Hartree-Fock calculations which include shake-up transitions in the resonant case. Small energy shifts of the coincidence electron spectra are attributed to post-collision interaction with 1s photoelectrons.

  7. An efficient, selective collisional ejection mechanism for inner-shell population inversion in laser-driven plasmas

    SciTech Connect

    SCHROEDER,W. ANDREAS; NELSON,THOMAS R.; BORISOV,A.B.; LONGWORTH,J.W.; BOYER,K.; RHODES,C.K.

    2000-06-07

    A theoretical analysis of laser-driven collisional ejection of inner-shell electrons is presented to explain the previously observed anomalous kilovolt L-shell x-ray emission spectra from atomic Xe cluster targets excited by intense sub-picosecond 248nrn ultraviolet radiation. For incident ponderomotively-driven electrons photoionized by strong above threshold ionization, the collisional ejection mechanism is shown to be highly l-state and significantly n-state (i.e. radially) selective for time periods shorter than the collisional dephasing time of the photoionized electronic wavefunction. The resulting preference for the collisional ejection of 2p electrons by an ionized 4p state produces the measured anomalous Xe(L) emission which contains direct evidence for (i) the generation of Xe{sup 27+}(2p{sup 5}3d{sup 10}) and Xe{sup 28+}(2p{sup 5}3d{sup 9}) ions exhibiting inner-shell population inversion and (ii) a coherent correlated electron state collision responsible for the production of double 2p vacancies. For longer time periods, the selectivity of this coherent impact ionization mechanism is rapidly reduced by the combined effects of intrinsic quantum mechanical spreading and dephasing--in agreement with the experimentally observed and extremely strong {minus}{lambda}{sup {minus}6} pump-laser wavelength dependence of the efficiency of inner-shell (2p) vacancy production in Xe clusters excited in underdense plasmas.

  8. Cascade decays of hollow ions

    SciTech Connect

    Omar, G. ); Hahn, Y. )

    1991-05-01

    A multiple-electron-emission process for atoms with one or more inner-shell vacancies is treated using the radiative- and Auger-electron-emission cascade model, in which inner-shell holes are assumed to decay by sequentially emitting radiations and/or Auger electrons. Such hollow ions are produced by synchrotron irradiation of atomic targets and in ion-surface interactions with multiple-electron transfers. The final charge-state distribution is determined by the Auger and radiative branching ratios at each stage of the decay sequence. At intermediate stages of cascade, hollow ions with more than one hole in different ionization stages are created. The Ne, Mg, and Fe{sup 14+} ions with the initial 1{ital s}, 2{ital s}, and 2{ital p} vacancies are considered in detail, and the core charge dependence of the maximum charge state is studied. The hollow Mg ion with double initial 1{ital s} holes is analyzed, and the result compared with that for the case of one 1{ital s} hole. The peak is shifted more than two units to a higher degree of ionization. The correlated shake-off and shake-up multiple-electron processes are not considered, but they are expected to cause further shifts.

  9. Inner-shell Photoionization Studies of Neutral Atomic Nitrogen

    NASA Astrophysics Data System (ADS)

    Stolte, W. C.; Jonauskas, V.; Lindle, D. W.; Sant'Anna, M. M.; Savin, D. W.

    2016-02-01

    Inner-shell ionization of a 1s electron by either photons or electrons is important for X-ray photoionized objects such as active galactic nuclei and electron-ionized sources such as supernova remnants. Modeling and interpreting observations of such objects requires accurate predictions for the charge state distribution (CSD), which results as the 1s-hole system stabilizes. Due to the complexity of the complete stabilization process, few modern calculations exist and the community currently relies on 40-year-old atomic data. Here, we present a combined experimental and theoretical study for inner-shell photoionization of neutral atomic nitrogen for photon energies of 403-475 eV. Results are reported for the total ion yield cross section, for the branching ratios for formation of N+, {{{N}}}2+, and {{{N}}}3+, and for the average charge state. We find significant differences when comparing to the data currently available to the astrophysics community. For example, while the branching ratio to {{{N}}}2+ is somewhat reduced, that for N+ is greatly increased, and that to {{{N}}}3+, which was predicted to be zero, grows to ≈ 10% at the higher photon energies studied. This work demonstrates some of the shortcomings in the theoretical CSD data base for inner-shell ionization and points the way for the improvements needed to more reliably model the role of inner-shell ionization of cosmic plasmas.

  10. Feshbach resonances in inner-shell photodetachment: The case of Te{sup -}

    SciTech Connect

    Kjeldsen, H.; Folkmann, F.; Jacobsen, T.S.; West, J.B.

    2004-05-01

    Bound 4d inner-shell excited states have been observed as 4d{sup 10}5s{sup 2}5p{sup 5}{yields}4d{sup 9}5s{sup 2}5p{sup 6} {sup 2}D{sub 5/2,3/2} Feshbach resonances in the photodetachment spectrum of Te{sup -} utilizing the merged-beam technique at the storage ring ASTRID. The strong binding of these core-excited levels, 2.95 and 1.47 eV respectively, is attributed to the extra stability of the full 5p shell. The role of the present data as a prototype spectrum for negative ions having an outer shell with a single vacancy in the initial state is discussed.

  11. Inner-shell excitation and ionic fragmentation of molecules

    SciTech Connect

    Hitchcock, A.P.; Tyliszczak, T.; Cavell, R.G.

    1997-04-01

    Inner-shell excitation and associated decay spectroscopies are site specific probes of electronic and geometrical structure and photoionization dynamics. X-ray absorption probes the geometric and electronic structure, while time-of-flight mass spectrometry with multi-coincidence detection provides information on the photofragmentation dynamics of the initially produced inner-shell state. Auger decay of inner-shell excited and ionised states is an efficient source of multiply charged ions. The charge separation and fragmentation of these species, studied by photoelectron-photoion-photoion coincidence (also called charge separation mass spectrometry) gives insights into bonding and electronic structure. In molecules, the dependence of the fragmentation process on the X-ray energy can reveal cases of site and/or state selective fragmentation. At the ALS the authors have examined the soft X-ray spectroscopy and ionic fragmentation of a number of molecules, including carboranes, silylenes, phosphorus halides, SF{sub 6} and CO{sub 2}. Their work is illustrated using results from the carborane and PF{sub 3} studies.

  12. Inner shell radial pin geometry and mounting arrangement

    DOEpatents

    Leach, David; Bergendahl, Peter Allen

    2002-01-01

    Circumferentially spaced arrays of support pins are disposed through access openings in an outer turbine shell and have projections received in recesses in forward and aft sections of an inner turbine shell supported from the outer shell. The projections have arcuate sides in a circumferential direction affording line contacts with the side walls of the recesses and are spaced from end faces of the recesses, enabling radial and axial expansion and contraction of the inner shell relative to the outer shell. All loads are taken up in a tangential direction by the outer shell with the support pins taking no radial loadings.

  13. Inner-shell photodetachment of transition metal negative ions

    NASA Astrophysics Data System (ADS)

    Dumitriu, Ileana

    This thesis focuses on the study of inner-shell photodetachment of transition metal negative ions, specifically Fe- and Ru- . Experimental investigations have been performed with the aim of gaining new insights into the physics of negative atomic ions and providing valuable absolute cross section data for astrophysics. The experiments were performed using the X-ray radiation from the Advanced Light Source, Lawrence Berkeley National Laboratory, and the merged-beam technique for photoion spectroscopy. Negative ions are a special class of atomic systems very different from neutral atoms and positive ions. The fundamental physics of the interaction of transition metal negative ions with photons is interesting but difficult to analyze in detail because the angular momentum coupling generates a large number of possible terms resulting from the open d shell. Our work reports on the first inner-shell photodetachment studies and absolute cross section measurements for Fe- and Ru -. In the case of Fe-, an important astrophysical abundant element, the inner-shell photodetachment cross section was obtained by measuring the Fe+ and Fe2+ ion production over the photon energy range of 48--72 eV. The absolute cross sections for the production of Fe+ and Fe2+ were measured at four photon energies. Strong shape resonances due to the 3p→3d photoexcitation were measured above the 3p detachment threshold. The production of Ru+, Ru2+, and Ru3+ from Ru- was measured over 30--90 eV photon energy range The absolute photodetachment cross sections of Ru - ([Kr] 4d75s 2) leading to Ru+, Ru2+, and Ru 3+ ion production were measured at three photon energies. Resonance effects were observed due to interference between transitions of the 4 p-electrons to the quasi-bound 4p54d85s 2 states and the 4d→epsilonf continuum. The role of many-particle effects, intershell interaction, and polarization seems much more significant in Ru- than in Fe- photodetachment.

  14. Dislocation-enhanced experimental-scale vacancy loop formation in hcp Zirconium in one single collision cascade

    PubMed Central

    Zhou, Wei; Tian, Jiting; Zheng, Jian; Xue, Jianming; Peng, Shuming

    2016-01-01

    Large defects are the main factor leading to the degradation of material properties under irradiation environments. It is commonly assumed that the large defects are mainly formed through cluster growth under continuous irradiations. Besides this mechanism, recent experiments and simulations show that sometimes an individual ion can also directly create a large defect. Here we report a novel mechanism for the formation of the large defects, as discovered by our Molecular Dynamics (MD) simulations of the collision cascades in hcp Zirconium (Zr): a pre-existing edge dislocation (ED) can significantly promote the nucleation of the vacancy clusters, and even facilitate the direct formation of an experimental-scale large vacancy loop (about 3 nm) in only one single displacement cascade. This dislocation-related mechanism may be the key for understanding the experimental results in the low-dose irradiated Zr where the high-density large dislocation loops are observed but difficult to be explained by the two mechanisms mentioned above. Considering that intrinsic dislocations exist in nearly all crystalline materials, our results provide a significant concept: pre-existing dislocations have a strong influence on the primary damage production, and taking them into account is indispensable for assessing and improving the material’s irradiation-resistance. PMID:26868496

  15. Inner-shell photodetachment from Ru{sup -}

    SciTech Connect

    Dumitriu, I.; Gorczyca, T. W.; Berrah, N.; Bilodeau, R. C.; Pesic, Z. D.; Rolles, D.; Walter, C. W.; Gibson, N. D.

    2010-10-15

    Inner-shell photodetachment from Ru{sup -} was studied near and above the 4p excitation region, 29-to-91-eV photon energy range, using a merged ion-photon-beam technique. The absolute photodetachment cross sections of Ru{sup -} ([Kr]4d{sup 7}5s{sup 2}) leading to Ru{sup +}, Ru{sup 2+}, and Ru{sup 3+} ion production were measured. In the near-threshold region, a Wigner s-wave law, including estimated postcollision interaction effects, locates the 4p{sub 3/2} detachment threshold between 40.10 and 40.27 eV. Additionally, the Ru{sup 2+} product spectrum provides evidence for simultaneous two-electron photodetachment (likely to the Ru{sup +} 4p{sup 5}4d{sup 6}5s{sup 2} state) located near 49 eV. Resonance effects are observed due to interference between transitions of the 4p electrons to the quasibound 4p{sup 5}4d{sup 8}5s{sup 2} states and the 4d{yields}{epsilon}f continuum. Despite the large number of possible terms resulting from the Ru{sup -} 4d open shell, the cross section obtained from a 51-state LS-coupled R-matrix calculation agrees qualitatively well with the experimental data.

  16. Cross Sections for Inner-Shell Ionization by Electron Impact

    SciTech Connect

    Llovet, Xavier; Powell, Cedric J.; Salvat, Francesc; Jablonski, Aleksander

    2014-03-15

    An analysis is presented of measured and calculated cross sections for inner-shell ionization by electron impact. We describe the essentials of classical and semiclassical models and of quantum approximations for computing ionization cross sections. The emphasis is on the recent formulation of the distorted-wave Born approximation by Bote and Salvat [Phys. Rev. A 77, 042701 (2008)] that has been used to generate an extensive database of cross sections for the ionization of the K shell and the L and M subshells of all elements from hydrogen to einsteinium (Z = 1 to Z = 99) by electrons and positrons with kinetic energies up to 1 GeV. We describe a systematic method for evaluating cross sections for emission of x rays and Auger electrons based on atomic transition probabilities from the Evaluated Atomic Data Library of Perkins et al. [Lawrence Livermore National Laboratory, UCRL-ID-50400, 1991]. We made an extensive comparison of measured K-shell, L-subshell, and M-subshell ionization cross sections and of Lα x-ray production cross sections with the corresponding calculated cross sections. We identified elements for which there were at least three (for K shells) or two (for L and M subshells) mutually consistent sets of cross-section measurements and for which the cross sections varied with energy as expected by theory. The overall average root-mean-square deviation between the measured and calculated cross sections was 10.9% and the overall average deviation was −2.5%. This degree of agreement between measured and calculated ionization and x-ray production cross sections was considered to be very satisfactory given the difficulties of these measurements.

  17. Contribution of inner shell Compton ionization to the X-ray fluorescence line intensity

    NASA Astrophysics Data System (ADS)

    Fernández, Jorge E.; Scot, Viviana; Di Giulio, Eugenio

    2016-10-01

    The Compton effect is a potential ionization mechanism of atoms. It produces vacancies in inner shells that are filled with the same mechanism of atomic relaxation as the one following photo-absorption. This contribution to X-ray fluorescence emission is frequently neglected because the total Compton cross-section is apparently much lower than the photoelectric one at useful X-ray energies. However, a more careful analysis suggests that is necessary to consider single shell cross sections (instead of total cross sections) as a function of energy. In this article these Compton cross sections are computed for the shells K, L1-L3 and M1-M5 in the framework of the impulse approximation. By comparing the Compton and the photoelectric cross-section for each shell it is then possible to determine the extent of the Compton correction to the intensity of the corresponding characteristic lines. It is shown that for the K shell the correction becomes relevant for excitation energies which are too high to be influent in X-ray spectrometry. In contrast, for L and M shells the Compton contribution is relevant for medium-Z elements and medium energies. To illustrate the different grades of relevance of the correction, for each ionized shell, the energies for which the Compton contribution reaches the extent levels of 1, 5, 10, 20, 50 and 100% of the photoelectric one are determined for all the elements with Z = 11-92. For practical applications it is provided a simple formula and fitting coefficients to compute average correction levels for the shells considered.

  18. Characterizing inner-shell with spectral phase interferometry for direct electric-field reconstruction

    NASA Astrophysics Data System (ADS)

    Mashiko, Hiroki; Yamaguchi, Tomohiko; Oguri, Katsuya; Suda, Akira; Gotoh, Hideki

    2014-12-01

    In many atomic, molecular and solid systems, Lorentzian and Fano profiles are commonly observed in a broad research fields throughout a variety of spectroscopies. As the profile structure is related to the phase of the time-dependent dipole moment, it plays an important role in the study of quantum properties. Here we determine the dipole phase in the inner-shell transition using spectral phase interferometry for direct electric-field reconstruction (SPIDER) with isolated attosecond pulses (IAPs). In addition, we propose a scheme for pulse generation and compression by manipulating the inner-shell transition. The electromagnetic radiation generated by the transition is temporally compressed to a few femtoseconds in the extreme ultraviolet (XUV) region. The proposed pulse-compression scheme may provide an alternative route to producing attosecond pulses of light.

  19. Ultrafast Excitation of an Inner-Shell Electron by Laser-Induced Electron Recollision.

    PubMed

    Deng, Yunpei; Zeng, Zhinan; Jia, Zhengmao; Komm, Pavel; Zheng, Yinhui; Ge, Xiaochun; Li, Ruxin; Marcus, Gilad

    2016-02-19

    Extreme ultraviolet attosecond pulses, generated by a process known as laser-induced electron recollision, are a key ingredient for attosecond metrology, providing a tool to precisely initiate and probe subfemtosecond dynamics in atoms, molecules, and solids. However, extending attosecond metrology to scrutinize the dynamics of the inner-shell electrons is a challenge, that is because of the lower efficiency in generating the required soft x-ray (ℏω>300  eV) attosecond bursts. A way around this problem is to use the recolliding electron to directly initiate the desired inner-shell process, instead of using the currently low flux x-ray attosecond sources. Such an excitation process occurs in a subfemtosecond time scale, and may provide the necessary "pump" step in a pump-probe experiment. Here we used a few cycle infrared (λ_{0}≈1800  nm) source and observed direct evidence for inner-shell excitations through the laser-induced electron recollision process. It is the first step toward time-resolved core-hole studies in the keV energy range with subfemtosecond time resolution. PMID:26943536

  20. Progress in coherence and dynamics of x-ray and inner-shell processes

    NASA Astrophysics Data System (ADS)

    Southworth, Stephen

    2015-05-01

    X-ray and inner-shell processes are being investigated with new experimental and theoretical tools. X-ray free-electron lasers (XFELs) can generate one or two intense, ultrafast x-ray pulses that produce inner-shell holes and probe their decays in atoms, molecules, clusters and nanoparticles. Seeding techniques generate XFEL pulses with narrow bandwidths and high temporal coherence that enhance opportunities for exploiting quantum optics methods in the x-ray regime. Optical lasers combined with x-rays can control populations of core-excited states, exploit sidebands on resonant Auger transitions, and explore interatomic charge transfer. Theoretical simulations can model the complex ionization pathways initiated in a many-electron atom by an XFEL pulse. Those topics are reviewed along with results of pump-probe experiments using two XFEL pulses to produce inner-shell holes and probe the electronic decays and fragmentation of molecular ions. Supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy, Contract DE-AC02-06CH11357.

  1. A new method for ship inner shell optimization based on parametric technique

    NASA Astrophysics Data System (ADS)

    Yu, Yan-Yun; Lin, Yan; Li, Kai

    2015-01-01

    A new method for ship Inner Shell optimization, which is called Parametric Inner Shell Optimization Method (PISOM), is presented in this paper in order to improve both hull performance and design efficiency of transport ship. The foundation of PISOM is the parametric Inner Shell Plate (ISP) model, which is a fully-associative model driven by dimensions. A method to create parametric ISP model is proposed, including geometric primitives, geometric constraints, geometric constraint solving etc. The standard optimization procedure of ship ISP optimization based on parametric ISP model is put forward, and an efficient optimization approach for typical transport ship is developed based on this procedure. This approach takes the section area of ISP and the other dominant parameters as variables, while all the design requirements such as propeller immersion, fore bottom wave slap, bridge visibility, longitudinal strength etc, are made constraints. The optimization objective is maximum volume of cargo oil tanker/cargo hold, and the genetic algorithm is used to solve this optimization model. This method is applied to the optimization of a product oil tanker and a bulk carrier, and it is proved to be effective, highly efficient, and engineering practical.

  2. Ultrafast Excitation of an Inner-Shell Electron by Laser-Induced Electron Recollision

    NASA Astrophysics Data System (ADS)

    Deng, Yunpei; Zeng, Zhinan; Jia, Zhengmao; Komm, Pavel; Zheng, Yinhui; Ge, Xiaochun; Li, Ruxin; Marcus, Gilad

    2016-02-01

    Extreme ultraviolet attosecond pulses, generated by a process known as laser-induced electron recollision, are a key ingredient for attosecond metrology, providing a tool to precisely initiate and probe subfemtosecond dynamics in atoms, molecules, and solids. However, extending attosecond metrology to scrutinize the dynamics of the inner-shell electrons is a challenge, that is because of the lower efficiency in generating the required soft x-ray (ℏω >300 eV ) attosecond bursts. A way around this problem is to use the recolliding electron to directly initiate the desired inner-shell process, instead of using the currently low flux x-ray attosecond sources. Such an excitation process occurs in a subfemtosecond time scale, and may provide the necessary "pump" step in a pump-probe experiment. Here we used a few cycle infrared (λ0≈1800 nm ) source and observed direct evidence for inner-shell excitations through the laser-induced electron recollision process. It is the first step toward time-resolved core-hole studies in the keV energy range with subfemtosecond time resolution.

  3. Inner-shell photodetachment from a Si‑ negative ion: strong effect of many-electron correlations

    NASA Astrophysics Data System (ADS)

    Schrange-Kashenock, G.

    2016-06-01

    The first theoretical investigation of the inner-shell single-photodetachment from the Si‑ (1s22s22p63s23p3 4So) negative ion is presented. The partial and total cross sections, the photoelectron phaseshifts, and the parameters of angular anisotropy are calculated in the framework of the many-body theory for L-shell photodetachment from Si‑ ion in the experimentally accessible range of photon energies (7.5–14 Ry). Comparison is made between the calculations of the response of the ionic many-electron system Si‑ to an electromagnetic field at the different levels of approximation: the ‘frozen-field’ random phase approximation with exchange (RPAE), and the static relaxation approximation. The optimal analysis is made when the dynamic relaxation and polarization are included within the Dyson equation method (DEM) simultaneously with the RPAE corrections (the RPAE&DEM approach). It is predicted that the photoexcitation to a resonance state of complex ‘shape-Feschbach’ nature in the open p-shell reveals itself as a prominent resonance structure in the photodetachment cross sections in the energy range of the 2s and 2p inner shell thresholds similar to that in 1s inner-shell photodetachment from C‑ (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1379). The photodetachment dynamical characteristics clearly demonstrate the significance of all the considered many-electron correlations within the RPAE&DEM approach, however the total photodetachment cross section is dominated by a strong resonance peak just after the 2s threshold. Dynamical relaxation (screening) is identified as a decisive factor in the formation of this resonance.

  4. Inner-Shell Electron Capture by a Swift Bare Ion: Second Born Effects

    NASA Astrophysics Data System (ADS)

    Shakeshaft, Robin

    1980-02-01

    The second Born cross section for electron capture from a hydrogenlike atom of atomic number ZT by a bare ion of atomic number ZP and speed v is evaluated for (ZPe2ℏv<<1 and ZT arbitrary. The ratio of the second to first Born cross sections increases rapidly as ZT increases; for (ZTe2ℏv)>~1 this ratio is very large. These results indicate that second- and higher-order Born terms must be considered in calculating the cross section for inner-shell electron capture (or the time-reversed process).

  5. Inner-shell photoemission from atoms and molecules using synchrotron radiation

    SciTech Connect

    Lindle, D.W.

    1983-12-01

    Photoelectron spectroscopy, in conjunction with synchrotron radiation, has been used to study inner-shell photoemission from atoms and molecules. The time structure of the synchrotron radiation permits the measurements of time-of-flight (TOF) spectra of Auger and photoelectrons, thereby increasing the electron collection efficiency. The double-angle TOF method yielded angle-resolved photoelectron intensities, which were used to determine photoionization cross sections and photoelectron angular distributions in several cases. Comparison to theoretical calculations has been made where possible to help explain observed phenomena in terms of the electronic structure and photoionization dynamics of the systems studied. 154 references, 23 figures, 7 tables.

  6. Development of a composite inner shell for an annular motor concept

    NASA Astrophysics Data System (ADS)

    Wlodarski, J. F.

    1993-06-01

    The U.S. Army's Advanced Kinetic Energy Missile technology demonstration program entails an annular rocket motor-based propulsion system capable not only of accelerating to Mach 6-8, despite an initial system weight of under 100 lbs, but of withstanding the acceleration and propulsion system loads thus generated. Attention is presently given to the development status of such a rocket's inner shell, which has come to use concentric composite layups, the incorporation of stiffening rings, and the use of a mid-layup syntactic foam layer for greater bending stiffness.

  7. Inner-Shell Photodetachment Thresholds: Unexpected Long-Range Validity of the Wigner Law

    NASA Astrophysics Data System (ADS)

    Bilodeau, R. C.; Bozek, J. D.; Gibson, N. D.; Walter, C. W.; Ackerman, G. D.; Dumitriu, I.; Berrah, N.

    2005-08-01

    Threshold behavior in inner-shell photodetachment is studied for the first time, specifically with 2-, 3-, or 4-electron emission from He- and S-. The threshold shapes are surprisingly consistent with the Wigner threshold law in all cases, despite large PCI effects observed in He-. In S-, the s-wave law is observed to agree with the data over an unprecedented range, more than an order of magnitude greater than predictions, and allows for the observation of the d-wave component. The measurements also demonstrate a means for obtaining precise core-excitation energies of free atoms.

  8. Inner-shell radiation from wire array implosions on the Zebra generator

    SciTech Connect

    Ouart, N. D.; Giuliani, J. L.; Dasgupta, A.; Safronova, A. S.; Kantsyrev, V. L.; Esaulov, A. A.; Shrestha, I.; Weller, M. E.; Shlyaptseva, V.; Osborne, G. C.; Stafford, A.; Keim, S.; Apruzese, J. P.; Clark, R. W.

    2014-03-15

    Implosions of brass wire arrays on Zebra have produced L-shell radiation as well as inner-shell Kα and Kβ transitions. The L-shell radiation comes from ionization stages around the Ne-like charge state that is largely populated by a thermal electron energy distribution function, while the K-shell photons are a result of high-energy electrons ionizing or exciting an inner-shell (1s) electron from ionization stages around Ne-like. The K- and L-shell radiations were captured using two time-gated and two axially resolved time-integrated spectrometers. The electron beam was measured using a Faraday cup. A multi-zone non-local thermodynamic equilibrium pinch model with radiation transport is used to model the x-ray emission from experiments for the purpose of obtaining plasma conditions. These plasma conditions are used to discuss some properties of the electron beam generated by runaway electrons. A simple model for runaway electrons is examined to produce the Kα radiation, but it is found to be insufficient.

  9. Inner-shell radiation from Wire Array Implosions on the Zebra Generator

    NASA Astrophysics Data System (ADS)

    Ouart, Nicholas; Giuliani, John; Dasgupta, Arati; Safronova, Alla; Kantsyrev, Victor; Esaulov, Andrey; Shrestha, Ishor; Weller, Michael; Shlyaptseva, Veronica; Osborne, Glenn; Stafford, Austin; Keim, Steve; Apruzese, John; Clark, Robert

    2013-10-01

    Implosions of wire arrays on Zebra have produced inner-shell K α and K β transitions. These K-shell photons are a result of high-energy electrons ionizing or exciting an inner-shell (1s) electron from ionization stages around Ne-like. The K- and L-shell radiation was captured using two time-gated and two axially resolved time-integrated spectrometers from implosions of brass and molybdenum wire arrays. The L-shell radiation comes from ionization stages around the Ne-like charge state that is largely populated by a thermal electron energy distribution function. The electron beam was measured using a Faraday cup. The diagnostic suite also included time-integrated and time-gated pinhole imaging, various x-ray diodes, a bolometer, and laser shadowgraphy. A multi-zone non-LTE pinch model with radiation transport is used to model the x-ray emission from experiments for the purpose of obtaining plasma conditions. L-shell diagnostic analysis will be presented using contours of line ratios and powers. Work supported by DOE/NNSA.

  10. Inner-Shell Photon-Ionized X-Ray Laser at 45(Angstrom)

    SciTech Connect

    Weber, F; Celliers, P; Moon, S; Snavely, R; Da Silva, L

    2002-02-01

    This report summarizes the major accomplishments of this three-year Laboratory Directed Research and Development (LDRD) Lab Wide (LW) project entitled, ''An Inner-Shell Photo-Ionized X-Ray Laser at 45 {angstrom}'', tracking code 99-LW-042. The most significant accomplishments of this project include the design of a suitable x-ray laser target, the invention of a measurement technique for the determination of rise times of x-ray pulses on the order of 50 femtoseconds, and a novel setup for generating a traveling wave with an ultrashort optical laser pulse. The pump probe technique for rise time measurement will allow us to detect ultrashort x-ray pulses, whose generation by means of a variety of 4th generation light sources is currently under planning elsewhere.

  11. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

    DOE PAGES

    Wang, Xu; Le, Anh -Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

    2016-03-30

    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. Lastly, amore » simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.« less

  12. Separation of Two-Electron Photoexcited Atomic Processes near the Inner-Shell Threshold

    SciTech Connect

    Kavcic, M.; Zitnik, M.; Bucar, K.; Mihelic, A.; Stuhec, M.; Szlachetko, J.; Cao, W.; Alonso Mori, R.; Glatzel, P.

    2009-04-10

    By means of a high resolution resonant inelastic x-ray scattering spectroscopy, we have for the first time separated spectral features pertaining to different two-electron atomic processes in the vicinity of an inner-shell threshold. Contributions of shakeoff, shakeup, and resonant 1s3p double excitations were extracted from the Ar KM-M{sub 2,3}M x-ray satellite line intensity measured as a function of photon energy from [1s3p] double excitation threshold to saturation. The isolated [1s3p]nln{sup '}l{sup '} excitation spectrum is critically compared to the outcome of the multiconfiguration Dirac-Fock model with relaxation.

  13. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules.

    PubMed

    Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R R; Lin, C D

    2016-01-01

    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method. PMID:27025410

  14. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

    PubMed Central

    Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

    2016-01-01

    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method. PMID:27025410

  15. Advances Toward Inner-Shell Photo-Ionization X-Ray Lasing at 45 (Angstrom)

    SciTech Connect

    Moon, S J; Weber, F A; Celliers, P M; Eder, D C

    2002-07-18

    The inner-shell photo-ionization (ISPI) scheme requires photon energies at least high enough to photo-ionize the K-shell. {approx}286 eV, in the case of carbon. As a consequence of the higher cross-section, the inner-shell are selectively knocked out, leaving a hole state 1s2s{sup 2}2p{sup 2} in the singly charged carbon ion. This generates a population inversion to the radiatively connected state 1s{sup 2}2s{sup 2}2p in C+, leading to gain on the 1s-2p transition at 45 {angstrom}. The resonant character of the lasing transition in the single ionization state intrinsically allows much higher quantum efficiency compared to other schemes. Competing processes that deplete the population inversion include auto-ionization, Auger decay, and in particular collisional ionization of the outer-shell electrons by electrons generated during photo-ionization. These competing processes rapidly quench the gain. Consequently, the pump method must be capable of populating the inversion at a rate faster than the competing processes. This can be achieved by an ultra-fast, high intensity laser that is able to generate an ultra-fast, bright x-ray source. With current advances in the development of high-power, ultra-short pulse lasers it is possible to realize fast x-ray sources based that can deliver powerful pulses of light in the multiple hundred terawatt regime and beyond. They will discuss in greater detail concept, target design and a series of x-ray spectroscopy investigations they have conducted in order to optimize the absorber/x-ray converter--filter package.

  16. Inner-shell electron spectroscopy and chemical properties of atoms and small molecules

    SciTech Connect

    T. Darrah Thomas

    2009-01-21

    The program has been concerned with gas-phase carbon 1s photoelectron spectroscopy of a number of molecules of potential chemical interest. The primary goals have been to determine carbon 1s ionization energies with a view of relating these to other chemical properties such as electronegativity, acidity, basicity, and reactivity, in order to provide a better understanding of these fundamental properties. The role of electron-donating (methyl) and electron-withdrawing (fluoro) substituents on the carbon 1s ionization energies of substituted benzenes has been studied., and these results have been related to measurements of the reactivities of the same molecule as well as to their affinities for protons (basicity). Opportunities for investigation in unplanned areas have arisen, and the program has been modified to take advantage of these. One has been the realization that, under certain circumstances, inner-shell ionization energies may depend on the molecular conformation. Several examples of this phenomenon have been investigated and it has been shown that this technique provides a tool for the measurement of the energy differences between different conformers of the same substance. The other has been the demonstration that photoelectron recoil can lead to the excitation of vibrational modes that are forbidden in the normal view of photoemission and to rotational heating of the molecule that increases with the energy of the exciting radiation.

  17. Use of the Bethe Equation for Inner-Shell Ionization by Electron Impact

    PubMed Central

    Powell, Cedric J.; Llovet, Xavier; Salvat, Francesc

    2016-01-01

    We analyzed calculated cross sections for K-, L-, and M-shell ionization by electron impact to determine the energy ranges over which these cross sections are consistent with the Bethe equation for inner-shell ionization. Our analysis was performed with K-shell ionization cross sections for 26 elements, with L-shell ionization cross sections for seven elements, with L3-subshell ionization cross sections for Xe, and with M-shell ionization cross sections for three elements. The validity or otherwise of the Bethe equation could be checked with Fano plots based on a linearized form of the Bethe equation. Our Fano plots, which display theoretical cross sections and available measured cross sections, reveal two linear regions as predicted by de Heer and Inokuti. For each region, we made linear fits and determined values of the two element-specific Bethe parameters. We found systematic variations of these parameters with atomic number for both the low- and the high-energy linear regions of the Fano plots. We also determined the energy ranges over which the Bethe equation can be used. PMID:27546903

  18. Progress on precision measurements of inner shell transitions in highly charged ions at an ECR ion source

    SciTech Connect

    Szabo, Csilla I.; Indelicato, Paul; LeBigot, Eric-Olivier; Vallette, Alexandre; Amaro, Pedro; Guerra, Mauro; Gumberidze, Alex

    2012-05-25

    Inner shell transitions of highly charged ions produced in the plasma of an Electron Cyclotron Resonance Ion Source (ECRIS) were observed the first time by a Double Crystal Spectrometer (DCS). The DCS is a well-used tool in precision x-ray spectroscopy due to its ability of precision wavelength measurement traced back to a relative angle measurement. Because of its requirement for a bright x-ray source the DCS has not been used before in direct measurements of highly charged ions (HCI). Our new precision measurement of inner shell transitions in HCI is not just going to provide new x-ray standards for quantum metrology but can also give information about the plasma in which the ions reside. Ionic temperatures and with that the electron density can be determined by thorough examination of line widths measured with great accuracy.

  19. Selective Fragmentation of Radiation-Sensitive Novel Polymeric Resist Materials by Inner-Shell Irradiation.

    PubMed

    Chagas, Gabriela Ramos; Satyanarayana, Vardhineedi Sri Venkata; Kessler, Felipe; Belmonte, Guilherme Kretzmann; Gonsalves, Kenneth E; Weibel, Daniel Eduardo

    2015-08-01

    Two key concepts in extreme ultraviolet lithography (EUVL) are important for it to be a candidate for the mass production of future integrated circuits: the polymer formulation and the photofragmentation process. In this work, both concepts were carefully studied. The design and synthesis of radiation-sensitive organic polymeric materials based on the inclusion of a radiation-sensitive tetrahydrothiophenium functional group are outlined. A 1-(4-methacryloyoxy)naphthalene-1-yl)tetrahydro-1H-thiophenium trifluoromethanesulfonate (MANTMS) monomer containing the tetrahydrothiophenium group undergoes homo- and copolymerizations using free-radical polymerization with a 2,2'-azobis(isobutyronitrile) initiator. The surface photodegradation and oxidation of these novel polymeric materials were investigated using highly monochromatized soft X-rays from synchrotron radiation at the carbon K-edge excitation region. An efficient functionalization was observed when the excitation energy was tuned to C 1s → π*C═C. A high rate of defluorination and a loss of sulfonated groups as a result of an increase in the irradiation time for the MANTMS homopolymer thin films were mainly observed under the π*C═C excitation of the naphthyl functional groups. On the contrary, excitation similar to C 1s → π*C═O or C 1s → σ*C-F did not produce important degradation, showing a highly selective process of bond breaking. Additionally, the presence of methyl methacrylate copolymer in the original MANTMS yielded a much higher degree of stability against inner-shell radiation damage. Our results highlight the importance of choosing the right polymer formulation and excitation energy to produce a sensitive material for EUVL without using the concept of chemical amplification. PMID:26158557

  20. Hot surface ionic line emission and cold K-inner shell emission from petawatt-laser irradiated Cu foil targets

    SciTech Connect

    Theobald, W; Akli, K; Clarke, R; Delettrez, J A; Freeman, R R; Glenzer, S; Green, J; Gregori, G; Heathcote, R; Izumi, N; King, J A; Koch, J A; Kuba, J; Lancaster, K; MacKinnon, A J; Key, M; Mileham, C; Myatt, J; Neely, D; Norreys, P A; Park, H; Pasely, J; Patel, P; Regan, S P; Sawada, H; Shepherd, R; Snavely, R; Stephens, R B; Stoeckl, C; Storm, M; Zhang, B; Sangster, T C

    2005-12-13

    A hot, T{sub e} {approx} 2- to 3-keV surface plasma was observed in the interaction of a 0.7-ps petawatt laser beam with solid copper-foil targets at intensities >10{sup 20} W/cm{sup 2}. Copper K-shell spectra were measured in the range of 8 to 9 keV using a single-photon-counting x-ray CCD camera. In addition to K{sub {alpha}} and K{sub {beta}} inner-shell lines, the emission contained the Cu He{sub {alpha}} and Ly{sub {alpha}} lines, allowing the temperature to be inferred. These lines have not been observed previously with ultrafast laser pulses. For intensities less than 3 x 10{sup 18} W/cm{sup 2}, only the K{sub {alpha}} and K{sub {beta}} inner-shell emissions are detected. Measurements of the absolute K{sub {alpha}} yield as a function of the laser intensity are in agreement with a model that includes refluxing and confinement of the suprathermal electrons in the target volume.

  1. Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

    DOE PAGES

    Rankovic, Milos Lj.; Giuliani, Alexandre; Milosavljevic, Aleksandar R.

    2016-02-11

    In this study, we have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1s excitation. Both MS2 and single ionization energy dependencemore » spectra are compared with literature data obtained using the soft X-ray activation conditions.« less

  2. Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

    NASA Astrophysics Data System (ADS)

    Ranković, Miloš Lj.; Giuliani, Alexandre; Milosavljević, Aleksandar R.

    2016-02-01

    We have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1 s excitation. Both MS2 and single ionization energy dependence spectra are compared with literature data obtained using the soft X-ray activation conditions.

  3. Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method

    SciTech Connect

    Ghosh, Aryya; Vaval, Nayana; Pal, Sourav

    2015-07-14

    Auger decay is an efficient ultrafast relaxation process of core-shell or inner-shell excited atom or molecule. Generally, it occurs in femto-second or even atto-second time domain. Direct measurement of lifetimes of Auger process of single ionized and double ionized inner-shell state of an atom or molecule is an extremely difficult task. In this paper, we have applied the highly correlated complex absorbing potential-equation-of-motion coupled cluster (CAP-EOMCC) approach which is a combination of CAP and EOMCC approach to calculate the lifetime of the states arising from 2p inner-shell ionization of an Ar atom and 3d inner-shell ionization of Kr atom. We have also calculated the lifetime of Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}D, Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}S, and Ar{sup 2+}(2p{sup −1}3s{sup −1}) {sup 1}P double ionized states. The predicted results are compared with the other theoretical results as well as experimental results available in the literature.

  4. Stability of Helium Clusters during Displacement Cascades

    SciTech Connect

    Yang, Li; Zu, Xiaotao T.; Xiao, H. Y.; Gao, Fei; Heinisch, Howard L.; Kurtz, Richard J.; Wang, Zhiguo; Liu, K. Z.

    2007-02-01

    The interaction of displacement cascades with helium-vacancy clusters is investigated using molecular dynamics simulations. The He-vacancy clusters initially consist of 20 vacancies with a Helium-to-vacancy ratio ranging from 0.2 to 3. The primary knock-on atom (PKA) energy, Ep, varies from 2 keV to 10 keV, and the PKA direction is chosen such that a displacement cascade is able to directly interact with a helium-vacancy cluster. The simulation results show that the effect of displacement cascades on a helium-vacancy cluster strongly depends on both the helium-to-vacancy ratio and the PKA energy. For the same PKA energy, the size of helium-vacancy clusters increases with the He/V ratio, but for the same ratio, the cluster size changes more significantly with increasing PKA energy. It has been observed that the He-vacancy clusters can be dissolved when the He/V ratio less than 1, but they are able to re-nucleate during the thermal spike phase, forming small He-V nuclei. When the He/V ratio is larger than 1, the He-V clusters can absorb a number of vacancies produced by displacement cascades, forming larger He-V clusters. These results are discussed in terms of PKA energy, helium-to-vacancy ratio, number of vacancies produced by cascades, and mobility of helium atoms.

  5. High resolution X-ray spectra of solar flares. V - Interpretation of inner-shell transitions in Fe XX-Fe XXIII

    NASA Technical Reports Server (NTRS)

    Doschek, G. A.; Feldman, U.; Cowan, R. D.

    1981-01-01

    The paper examines high-resolution solar flare iron line spectra recorded between 1.82 and 1.97 A by a spectrometer flown by the Naval Research Laboratory on an Air Force spacecraft launched on 1979 February 24. The emission line spectrum is due to inner-shell transitions in the ions Fe XX-Fe XXV. Using theoretical spectra and calculations of line intensities obtained by methods discussed by Merts, Cowan, and Magee (1976), electron temperatures as a function of time for two large class X flares are derived. These temperatures are deduced from intensities of lines of Fe XXII, Fe XXIII, and Fe XXIV. The determination of the differential emission measure between about 12-million and 20-million K using these temperatures is considered. The possibility of determining electron densities in flare and tokamak plasmas using the inner-shell spectra of Fe XXI and Fe XX is discussed.

  6. Charge and Nuclear Dynamics Induced by Deep Inner-Shell Multiphoton Ionization of CH3I Molecules by Intense X-ray Free-Electron Laser Pulses.

    PubMed

    Motomura, Koji; Kukk, Edwin; Fukuzawa, Hironobu; Wada, Shin-ichi; Nagaya, Kiyonobu; Ohmura, Satoshi; Mondal, Subhendu; Tachibana, Tetsuya; Ito, Yuta; Koga, Ryosuke; Sakai, Tsukasa; Matsunami, Kenji; Rudenko, Artem; Nicolas, Christophe; Liu, Xiao-Jing; Miron, Catalin; Zhang, Yizhu; Jiang, Yuhai; Chen, Jianhui; Anand, Mailam; Kim, Dong Eon; Tono, Kensuke; Yabashi, Makina; Yao, Makoto; Ueda, Kiyoshi

    2015-08-01

    In recent years, free-electron lasers operating in the true X-ray regime have opened up access to the femtosecond-scale dynamics induced by deep inner-shell ionization. We have investigated charge creation and transfer dynamics in the context of molecular Coulomb explosion of a single molecule, exposed to sequential deep inner-shell ionization within an ultrashort (10 fs) X-ray pulse. The target molecule was CH3I, methane sensitized to X-rays by halogenization with a heavy element, iodine. Time-of-flight ion spectroscopy and coincident ion analysis was employed to investigate, via the properties of the atomic fragments, single-molecule charge states of up to +22. Experimental findings have been compared with a parametric model of simultaneous Coulomb explosion and charge transfer in the molecule. The study demonstrates that including realistic charge dynamics is imperative when molecular Coulomb explosion experiments using short-pulse facilities are performed.

  7. Measurement and Modeling of Inner-Shell Satellites of Na-like Fe XVI between 14.5 Å and 18 Å

    SciTech Connect

    Graf, A; Beiersdorfer, P; Brown, G V; Gu, M F

    2007-09-10

    We have used the University of California Lawrence Livermore National Laboratory's EBIT-I electron beam ion trap to perform measurements of the wavelengths and relative intensities of the X-ray lines from inner-shell satellite transitions in sodium-like Fe XVI. The measurements were carried out with high-resolution crystal and grating spectrometers and covered the 14.5-18 {angstrom} wavelength band. Contrary to predicted line strengths and positions found in the literature, our results show that the strongest inner-shell satellites of Fe XVI are located near 15.2 {angstrom}. This is near the location of the 3d {yields} 2p intercombination line in Fe XVII. Calculations using the Flexible Atomic Code are presented, which agree well with the EBIT-I measurements.

  8. Using the XFEL to drive the gain of inner-shell x-ray lasers using photo-ionization and photo-excitation processes

    NASA Astrophysics Data System (ADS)

    Nilsen, Joseph

    2015-09-01

    Four years ago an inner-shell X-ray laser was demonstrated at 849 eV in singly ionized neon gas using the LCLS X-FEL at 960 eV to photo-ionize the 1s electron in neutral neon followed by lasing on the 2p - 1s transition in singly-ionized neon. It took many decades to demonstrate this scheme because it required a very strong X-ray source that could photo-ionize the 1s (K shell) electrons in neon on a time scale comparable to the intrinsic auger lifetime in the neon, which is typically 2 fsec. In this work we model the neon inner shell X-ray laser under similar conditions to those used at LCLS and investigate how we can improve the efficiency of the neon laser and reduce the drive requirements by tuning the XFEL to the 1s-3p transition in neutral neon in order to create gain on the 2p-1s line in neutral neon. We also explore using the XFEL to drive gain on 3-2 transitions in singly-ionized Ar and Cu plasmas.

  9. Modeling energy dependence of the inner-shell x-ray emission produced by femtosecond-pulse laser irradiation of xenon clusters

    SciTech Connect

    Colgan, James P

    2008-01-01

    We employ the Los Alamos suite of atomic physics codes to model the inner-shell x-ray emission spectrum of xenon and compare results with those obtained via high-resolution x-ray spectroscopy of xenon clusters irradiated by 30 fs Ti:Sa laser pulses. We find that the commonly employed configuration average approximation breaks down and significant spin-orbit splitting necessitates a detailed level accounting. Additionally, we reproduce an interesting spectral trend for a series of experimental spectra taken with varying pulse energy for fixed pulse duration. To simulate the experimental measurements at increasing beam energies, we find that spectral modeling requires an increased hot electron fraction, but decreased atomic density and bulk electron temperature. We believe these latter conditions to be a result of partial cluster destruction due to the increased energy in the laser prepulse.

  10. Mango core inner shell membrane template-directed synthesis of porous ZnO films and their application for enzymatic glucose biosensor

    NASA Astrophysics Data System (ADS)

    Zhou, Yu; Wang, Lei; Ye, Zhizhen; Zhao, Minggang; Cai, Hui; Huang, Jingyun

    2013-11-01

    Micro/nano-porous ZnO films were synthesized through a simple biotemplate-directed method using mango core inner shell membranes as templates. The achieved ZnO films with wrinkles on the surface are combined of large holes and small pores in the bulk. High specific surface area, numerous microspaces, and small channels for fluid circulation provided by this unique structure along with the good biocompatibility and electron communication features of ZnO material make the product an ideal platform for the immobilization of enzymes The fabricated glucose biosensor based on the porous ZnO films exhibits good selective detection ability of analyte with good stability, high sensitivity of 50.58 μA cm-2 mM-1 and a wide linear range of 0.2-5.6 mM along with a low detection limit of 10 μM.

  11. Stochastic annealing simulation of cascades in metals

    SciTech Connect

    Heinisch, H.L.

    1996-04-01

    The stochastic annealing simulation code ALSOME is used to investigate quantitatively the differential production of mobile vacancy and SIA defects as a function of temperature for isolated 25 KeV cascades in copper generated by MD simulations. The ALSOME code and cascade annealing simulations are described. The annealing simulations indicate that the above Stage V, where the cascade vacancy clusters are unstable,m nearly 80% of the post-quench vacancies escape the cascade volume, while about half of the post-quench SIAs remain in clusters. The results are sensitive to the relative fractions of SIAs that occur in small, highly mobile clusters and large stable clusters, respectively, which may be dependent on the cascade energy.

  12. Improved atomic data for electron-transport predictions by the codes TIGER and TIGERP. I. Inner-shell ionization by electron collision

    SciTech Connect

    Peek, J.M.; Halbleib, J.A.

    1983-01-01

    The inner-shell ionization data for electron-target collisions now in use in the TIGER and TIGERP electron-transport codes are extracted and compared with other data for these processes. The TIGER cross sections for K-shell ionization by electron collisions are found to be seriously in error for large-Z targets and incident electron energies greater than 1 MeV. A series of TIGER and TIGERP runs were carried out with and without improved K-shell electron ionization cross section data replacing that now in use. The relative importance of electron-impact and photon ionization of the various subshells was also extracted from these runs. In general, photon ionization dominated in the examples studied so the sensitivity of many predicted properties to errors in the electron-impact subshell ionization data was not large. However, some differences were found and, as all possible applications were not covered in this study, it is recommended that these electron-impact data now in TIGER and TIGERP be replaced. Cross section data for the processes under study are reviewed and those that are most suitable for this application are identified. 19 references, 9 figures, 2 tables.

  13. Atomic Data for the K-Vacancy States of Fe XXIV

    NASA Technical Reports Server (NTRS)

    Bautista, M. A.; Mendoza, C.; Kallman, T. R.; Palmeri, P.

    2002-01-01

    As part of a project to compute improved atomic data for the spectral modeling of iron K lines, we report extensive calculations and comparisons of atomic data for K-vacancy states in Fe XXIV. The data sets include: (i) energy levels, line wavelengths, radiative and Auger rates; (ii) inner-shell electron impact excitation rates and (iii) fine structure inner-shell photoionization cross sections. The calculations of energy levels and radiative and Auger rates have involved a detailed study of orbital representations, core relaxation, configuration interaction, relativistic corrections, cancellation effects and semi-empirical corrections. It is shown that a formal treatment of the Breit interaction is essential to render the important magnetic correlations that take part in the decay pathways of this ion. As a result, the accuracy of the present A-values is firmly ranked at better than 10% while that of the Auger rates at only 15%. The calculations of collisional excitation and photoionization cross sections take into account the effects of radiation and spectator Auger dampings. In the former, these effects cause significant attenuation of resonances leading to a good agreement with a simpler method where resonances are excluded. In the latter, resonances converging to the K threshold display symmetric profiles of constant width that causes edge smearing.

  14. Atomic Data for the K-vacancy States of Fe XXIV

    NASA Technical Reports Server (NTRS)

    Bautista, M. A.; Mendoza, C.; Kallman, T. R.; Palmeri, P.

    2003-01-01

    As part of a project to compute improved atomic data for the spectral modeling of iron K lines, we report extensive calculations and comparisons of atomic data for K-vacancy states in Fe XXIV. The data sets include: (i) energy levels, line wavelengths, radiative and Auger rates; (ii) inner-shell electron impact excitation rates and (iii) fine structure inner-shell photoionization cross sections. The calculations of energy levels and radiative and Auger rates have involved a detailed study of orbital representations, core relaxation, configuration interaction, relativistic corrections, cancellation effects and semi-empirical corrections. It is shown that a formal treatment of the Breit interaction is essential to render the important magnetic correlations that take part in the decay pathways of this ion. As a result, the accuracy of the present A-values is firmly ranked at better than 10% while that of the Auger rates at only 15%. The calculations of collisional excitation and photoionization cross sections take into account the effects of radiation and spectator Auger dampings. In the former, these effects cause significant attenuation of resonances leading to a good agreement with a simpler method where resonances are excluded. In the latter, resonances converging to the K threshold display symmetric profiles of constant width that causes edge smearing.

  15. Atomic inner-shell laser at 1.5-ångström wavelength pumped by an X-ray free-electron laser.

    PubMed

    Yoneda, Hitoki; Inubushi, Yuichi; Nagamine, Kazunori; Michine, Yurina; Ohashi, Haruhiko; Yumoto, Hirokatsu; Yamauchi, Kazuto; Mimura, Hidekazu; Kitamura, Hikaru; Katayama, Tetsuo; Ishikawa, Tetsuya; Yabashi, Makina

    2015-08-27

    Since the invention of the first lasers in the visible-light region, research has aimed to produce short-wavelength lasers that generate coherent X-rays; the shorter the wavelength, the better the imaging resolution of the laser and the shorter the pulse duration, leading to better temporal resolution in probe measurements. Recently, free-electron lasers based on self-amplified spontaneous emission have made it possible to generate a hard-X-ray laser (that is, the photon energy is of the order of ten kiloelectronvolts) in an ångström-wavelength regime, enabling advances in fields from ultrafast X-ray spectrosopy to X-ray quantum optics. An atomic laser based on neon atoms and pumped by a soft-X-ray (that is, a photon energy of less than one kiloelectronvolt) free-electron laser has been achieved at a wavelength of 14 nanometres. Here, we use a copper target and report a hard-X-ray inner-shell atomic laser operating at a wavelength of 1.5 ångströms. X-ray free-electron laser pulses with an intensity of about 10(19) watts per square centimetre tuned to the copper K-absorption edge produced sufficient population inversion to generate strong amplified spontaneous emission on the copper Kα lines. Furthermore, we operated the X-ray free-electron laser source in a two-colour mode, with one colour tuned for pumping and the other for the seed (starting) light for the laser. PMID:26310765

  16. Point Defect Cluster Formation in Iron Displacement Cascades Up to 50 keV

    SciTech Connect

    Stoller, R.E.

    1998-11-30

    The results of molecular dynamics displacement cascade simulations in iron at energies up to 50 keV and temperatures of 100, 600, and 900K are summarized, with a focus on the characterization of interstitial and vacancy clusters that are formed directly within the cascade. The fraction of the surviving point defects contained in clusters, and the size distributions of these in-cascade clusters have been determined. Although the formation of true vacancy clusters appears to be inhibited in iron, a significant degree of vacancy site correlation was observed. These well correlated arrangements of vacancies can be considered nascent clusters, and they have been observed to coalesce during longer term Monte Carlo simulations which permit short range vacancy diffusion. Extensive interstitial clustering was observed. The temperature and cascade energy dependence of the cluster size distributions are discussed in terms of their relevance to microstructural evolution and mechanical property changes in irradiated iron-based alloys.

  17. Vacancies in epitaxial graphene

    SciTech Connect

    Davydov, S. Yu.

    2015-08-15

    The coherent-potential method is used to consider the problem of the influence of a finite concentration of randomly arranged vacancies on the density of states of epitaxial graphene. To describe the density of states of the substrate, simple models (the Anderson model, Haldane-Anderson model, and parabolic model) are used. The electronic spectrum of free single-sheet graphene is considered in the low-energy approximation. Charge transfer in the graphene-substrate system is discussed. It is shown that, in all cases, the density of states of epitaxial graphene decreases proportionally to the vacancy concentration. At the same time, the average charge transferred from graphene to the substrate increases.

  18. Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond.

    PubMed

    Chang, Shery L Y; Barnard, Amanda S; Dwyer, Christian; Boothroyd, Chris B; Hocking, Rosalie K; Ōsawa, Eiji; Nicholls, Rebecca J

    2016-05-19

    Detonation nanodiamond particles (DND) contain highly-stable nitrogen-vacancy (N-V) centers, making it important for quantum-optical and biotechnology applications. However, due to the small particle size, the N-V concentrations are believed to be intrinsically very low, spawning efforts to understand the formation of N-V centers and vacancies, and increase their concentration. Here we show that vacancies in DND can be detected and quantified using simulation-aided electron energy loss spectroscopy. Despite the small particle size, we find that vacancies exist at concentrations of about 1 at%. Based on this experimental finding, we use ab initio calculations to predict that about one fifth of vacancies in DND form N-V centers. The ability to directly detect and quantify vacancies in DND, and predict the corresponding N-V formation probability, has a significant impact to those emerging technologies where higher concentrations and better dispersion of N-V centres are critically required.

  19. Contributions to the generalized oscillator strength for the inner-shell C 1s{yields}3s{sigma}{sub g} transition in CO{sub 2} from the vibronic coupling mechanism

    SciTech Connect

    Rocha, Alexandre B.; Bielschowsky, Carlos E.

    2002-11-01

    An approach is proposed to account for the general effect of the nuclei motion in the intensity of electronic transitions caused by fast electron collision with molecular targets, following a similar procedure that has recently been used by our group to determine the optical oscillator strength of symmetry-forbidden transition, and which consists of expanding the (squared) transition moment along the normal coordinates of vibration. It is shown that the profile of total generalized oscillator strength as a function of the squared transferred moment can be significantly changed by the inclusion of terms that depend explicitly on the normal coordinates of vibration. The generalized oscillator strength for the inner-shell C 1s{yields}3s{sigma}{sub g} transition in CO{sub 2} is calculated within this approach and compared with experimental results.

  20. Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism

    SciTech Connect

    Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke; Bei, Hongbin; Zhang, Yanwen; Wang, Lumin; Weber, William J.

    2015-12-29

    Using molecular dynamics simulations, the formation and growth of stacking fault tetrahedra (SFT) are captured by vacancy cluster diffusion and aggregation mechanisms in Ni. The vacancytetrahedron acts as a nucleation point for SFT formation. Simulations show that perfect SFT can grow to the next size perfect SFT via a vacancy aggregation mechanism. The stopping and range of ions in matter (SRIM) calculations and transmission electron microscopy (TEM) observations reveal that SFT can form farther away from the initial cascade-event locations, indicating the operation of diffusion-based vacancy-aggregation mechanism.

  1. 24 CFR 983.352 - Vacancy payment.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... keep the payment if the PHA determines that the vacancy is the owner's fault. (b) Vacancy payment at...); (ii) The owner certifies that the vacancy is not the fault of the owner and that the unit was...

  2. 24 CFR 983.352 - Vacancy payment.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... keep the payment if the PHA determines that the vacancy is the owner's fault. (b) Vacancy payment at...); (ii) The owner certifies that the vacancy is not the fault of the owner and that the unit was...

  3. 24 CFR 983.352 - Vacancy payment.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... keep the payment if the PHA determines that the vacancy is the owner's fault. (b) Vacancy payment at...); (ii) The owner certifies that the vacancy is not the fault of the owner and that the unit was...

  4. Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond

    NASA Astrophysics Data System (ADS)

    Chang, Shery L. Y.; Barnard, Amanda S.; Dwyer, Christian; Boothroyd, Chris B.; Hocking, Rosalie K.; Ōsawa, Eiji; Nicholls, Rebecca J.

    2016-05-01

    Detonation nanodiamond particles (DND) contain highly-stable nitrogen-vacancy (N-V) centers, making it important for quantum-optical and biotechnology applications. However, due to the small particle size, the N-V concentrations are believed to be intrinsically very low, spawning efforts to understand the formation of N-V centers and vacancies, and increase their concentration. Here we show that vacancies in DND can be detected and quantified using simulation-aided electron energy loss spectroscopy. Despite the small particle size, we find that vacancies exist at concentrations of about 1 at%. Based on this experimental finding, we use ab initio calculations to predict that about one fifth of vacancies in DND form N-V centers. The ability to directly detect and quantify vacancies in DND, and predict the corresponding N-V formation probability, has a significant impact to those emerging technologies where higher concentrations and better dispersion of N-V centres are critically required.Detonation nanodiamond particles (DND) contain highly-stable nitrogen-vacancy (N-V) centers, making it important for quantum-optical and biotechnology applications. However, due to the small particle size, the N-V concentrations are believed to be intrinsically very low, spawning efforts to understand the formation of N-V centers and vacancies, and increase their concentration. Here we show that vacancies in DND can be detected and quantified using simulation-aided electron energy loss spectroscopy. Despite the small particle size, we find that vacancies exist at concentrations of about 1 at%. Based on this experimental finding, we use ab initio calculations to predict that about one fifth of vacancies in DND form N-V centers. The ability to directly detect and quantify vacancies in DND, and predict the corresponding N-V formation probability, has a significant impact to those emerging technologies where higher concentrations and better dispersion of N-V centres are critically

  5. Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond.

    PubMed

    Chang, Shery L Y; Barnard, Amanda S; Dwyer, Christian; Boothroyd, Chris B; Hocking, Rosalie K; Ōsawa, Eiji; Nicholls, Rebecca J

    2016-05-19

    Detonation nanodiamond particles (DND) contain highly-stable nitrogen-vacancy (N-V) centers, making it important for quantum-optical and biotechnology applications. However, due to the small particle size, the N-V concentrations are believed to be intrinsically very low, spawning efforts to understand the formation of N-V centers and vacancies, and increase their concentration. Here we show that vacancies in DND can be detected and quantified using simulation-aided electron energy loss spectroscopy. Despite the small particle size, we find that vacancies exist at concentrations of about 1 at%. Based on this experimental finding, we use ab initio calculations to predict that about one fifth of vacancies in DND form N-V centers. The ability to directly detect and quantify vacancies in DND, and predict the corresponding N-V formation probability, has a significant impact to those emerging technologies where higher concentrations and better dispersion of N-V centres are critically required. PMID:27147128

  6. Threshold collision-induced dissociation of Sr(2+)(H(2)O)(x) complexes (x=1-6): An experimental and theoretical investigation of the complete inner shell hydration energies of Sr(2+).

    PubMed

    Carl, D R; Chatterjee, B K; Armentrout, P B

    2010-01-28

    The sequential bond energies of Sr(2+)(H(2)O)(x) complexes, where x=1-6, are determined by threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer equipped with an electrospray ionization source. The electrospray source produces an initial distribution of Sr(2+)(H(2)O)(x) complexes, where x=6-9. Smaller Sr(2+)(H(2)O)(x) complexes, where x=1-5, are accessed using a recently developed in-source fragmentation technique that takes place in the high pressure region of a rf-only hexapole ion guide. This work constitutes the first experimental study for the complete inner shell of any multiply charged ion. The kinetic energy dependent cross sections are determined over a wide energy range to monitor all possible dissociation products and are modeled to obtain 0 and 298 K binding energies for loss of a single water molecule. These binding energies decrease monotonically for the Sr(2+)(H(2)O) complex to Sr(2+)(H(2)O)(6). Our experimental results agree well with previous literature results obtained by equilibrium and kinetic studies for x=5 and 6. Because there has been limited theory for the hydration of Sr(2+), we also present an in-depth theoretical study on the energetics of the Sr(2+)(H(2)O)(x) systems by employing several levels of theory with multiple effective core potentials for Sr and different basis sets for the water molecules.

  7. Facile Au catalyst loading on the inner shell of hollow SnO2 spheres using Au-decorated block copolymer sphere templates and their selective H2S sensing characteristics.

    PubMed

    Choi, Seon-Jin; Kim, Minsoo P; Lee, Seo-Jin; Kim, Bumjoon J; Kim, Il-Doo

    2014-10-21

    Hollow SnO2 spheres functionalized by Au catalysts were synthesized via the use of Au-decorated block copolymer (Au-BCP) sphere templates. Uniformly distributed Au nanoparticles on BCP spheres were prepared by the infiltration of Au precursors into polystyrene-b-poly(4-vinylpyridine) (PS-b-P4VP) spheres. A thin SnO2 layer was coated on the Au-BCP spheres using RF sputtering at room temperature without morphological deformation of the spheres. The Au nanoparticles were uniformly transferred from the Au-BCP spheres to the inner shells of the hollow SnO2 spheres followed by decomposition of BCP spheres. The Au-loaded hollow SnO2 spheres exhibited a superior H2S sensitivity (Rair/Rgas = 17.4 at 5 ppm) with remarkably selective characteristics with a minor response (Rair/Rgas < 2.5 at 5 ppm) toward other interfering gases. Our results pave the way for a new catalyst loading method using Au-BCP spheres for the uniformly distributed Au NPs on the SnO2 layers. PMID:25175492

  8. Displacement cascades and defect annealing in tungsten, Part II: Object kinetic Monte Carlo Simulation of Tungsten Cascade Aging

    SciTech Connect

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-07-01

    The results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics (Setyawan et al.) are described as a function of primary knock-on atom (PKA) energy at temperatures of 300, 1025 and 2050 K. An increase in SIA clustering coupled with a decrease in vacancy clustering with increasing temperature, in addition to the disparate mobilities of SIAs versus vacancies, causes an interesting effect of temperature on cascade annealing. The annealing efficiency (the ratio of the number of defects after and before annealing) exhibits an inverse U-shape curve as a function of temperature. The capabilities of the newly developed OKMC code KSOME (kinetic simulations of microstructure evolution) used to carry out these simulations are described.

  9. Displacement cascades and defect annealing in tungsten, Part II: Object kinetic Monte Carlo simulation of tungsten cascade aging

    NASA Astrophysics Data System (ADS)

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-07-01

    The results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics (Setyawan et al.) are described as a function of primary knock-on atom (PKA) energy at temperatures of 300, 1025 and 2050 K. An increase in SIA clustering coupled with a decrease in vacancy clustering with increasing temperature, in addition to the disparate mobilities of SIAs versus vacancies, causes an interesting effect of temperature on cascade annealing. The annealing efficiency (the ratio of the number of defects after and before annealing) exhibits an inverse U-shape curve as a function of temperature. The capabilities of the newly developed OKMC code KSOME (kinetic simulations of microstructure evolution) used to carry out these simulations are described.

  10. 7 CFR 982.35 - Vacancy.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE HAZELNUTS GROWN IN OREGON AND WASHINGTON Order Regulating Handling Hazelnut Control Board § 982.35 Vacancy. To fill any vacancy occasioned by...

  11. 7 CFR 982.35 - Vacancy.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE HAZELNUTS GROWN IN OREGON AND WASHINGTON Order Regulating Handling Hazelnut Control Board § 982.35 Vacancy. To fill any vacancy occasioned by...

  12. 7 CFR 982.35 - Vacancy.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE HAZELNUTS GROWN IN OREGON AND WASHINGTON Order Regulating Handling Hazelnut Control Board § 982.35 Vacancy. To fill any vacancy occasioned by...

  13. 7 CFR 982.35 - Vacancy.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE HAZELNUTS GROWN IN OREGON AND WASHINGTON Order Regulating Handling Hazelnut Control Board § 982.35 Vacancy. To fill any vacancy occasioned by...

  14. 7 CFR 982.35 - Vacancy.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE HAZELNUTS GROWN IN OREGON AND WASHINGTON Order Regulating Handling Hazelnut Control Board § 982.35 Vacancy. To fill any vacancy occasioned by...

  15. 7 CFR 1205.327 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by...

  16. 7 CFR 1205.327 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by...

  17. 7 CFR 1205.327 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by...

  18. 7 CFR 981.36 - Vacancy.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE ALMONDS GROWN IN CALIFORNIA Order Regulating Handling Almond Board of California § 981.36 Vacancy. To fill any vacancy occasioned by the death,...

  19. 7 CFR 981.36 - Vacancy.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE ALMONDS GROWN IN CALIFORNIA Order Regulating Handling Almond Board of California § 981.36 Vacancy. To fill any vacancy occasioned by the death,...

  20. 7 CFR 981.36 - Vacancy.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE ALMONDS GROWN IN CALIFORNIA Order Regulating Handling Almond Board of California § 981.36 Vacancy. To fill any vacancy occasioned by the death,...

  1. 7 CFR 981.36 - Vacancy.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE ALMONDS GROWN IN CALIFORNIA Order Regulating Handling Almond Board of California § 981.36 Vacancy. To fill any vacancy occasioned by the death,...

  2. 7 CFR 981.36 - Vacancy.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE ALMONDS GROWN IN CALIFORNIA Order Regulating Handling Almond Board of California § 981.36 Vacancy. To fill any vacancy occasioned by the death,...

  3. 7 CFR 932.33 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE OLIVES GROWN IN CALIFORNIA Order Regulating Handling Olive Administrative Committee § 932.33 Vacancies. To fill any vacancy occasioned by...

  4. 7 CFR 932.33 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE OLIVES GROWN IN CALIFORNIA Order Regulating Handling Olive Administrative Committee § 932.33 Vacancies. To fill any vacancy occasioned by...

  5. 7 CFR 932.33 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE OLIVES GROWN IN CALIFORNIA Order Regulating Handling Olive Administrative Committee § 932.33 Vacancies. To fill any vacancy occasioned by...

  6. 7 CFR 932.33 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE OLIVES GROWN IN CALIFORNIA Order Regulating Handling Olive Administrative Committee § 932.33 Vacancies. To fill any vacancy occasioned by...

  7. 7 CFR 932.33 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE OLIVES GROWN IN CALIFORNIA Order Regulating Handling Olive Administrative Committee § 932.33 Vacancies. To fill any vacancy occasioned by...

  8. 7 CFR 7.13 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 1 2010-01-01 2010-01-01 false Vacancies. 7.13 Section 7.13 Agriculture Office of the Secretary of Agriculture SELECTION AND FUNCTIONS OF AGRICULTURAL STABILIZATION AND CONSERVATION STATE, COUNTY AND COMMUNITY COMMITTEES § 7.13 Vacancies. (a) In case of a vacancy in the office of...

  9. 7 CFR 906.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... RIO GRANDE VALLEY IN TEXAS Order Regulating Handling Committee § 906.26 Vacancies. To fill committee... nominee list from the district and group involved, or from nominations made in the manner specified in... within 30 days after such vacancy occurs, such vacancy may be filled without regard to nominations,...

  10. 22 CFR 506.6 - Publicizing vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 22 Foreign Relations 2 2010-04-01 2010-04-01 true Publicizing vacancies. 506.6 Section 506.6 Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacancies may...

  11. MOLECULAR DYNAMICS OF CASCADES OVERLAP IN TUNGSTEN WITH 20-KEV PRIMARY KNOCK-ON ATOMS

    SciTech Connect

    Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-04-16

    Molecular dynamics simulations are performed to investigate the mutual influence of two subsequent cascades in tungsten. The influence is studied using 20-keV primary knock-on atoms, to induce one cascade after another separated by 15 ps, in a lattice temperature of 1025 K (i.e. 0.25 of the melting temperature of the interatomic potential). The center of mass of the vacancies at the peak damage during the cascade is taken as the location of the cascade. The distance between this location to that of the next cascade is taken as the overlap parameter. Empirical fits describing the number of surviving vacancies and interstitial atoms as a function of overlap are presented.

  12. Cascaded Mach–Zehnder interferometer tunable filters

    NASA Astrophysics Data System (ADS)

    Ovvyan, A. P.; Gruhler, N.; Ferrari, S.; Pernice, W. H. P.

    2016-06-01

    By cascading compact and low-loss Mach–Zehnder interferometers (MZIs) embedded within nanophotonic circuits we realize thermo-optically tunable optical filters for the visible wavelength range. Through phase tuning in either arm of the MZI, the filter response with maximum extinction can be shifted beyond one free-spectral range with low electrical power consumption. The working wavelength of our device is aligned with the emission wavelength of the silicon vacancy color center in diamond around 740 nm where we realize a filter depth beyond 36.5 dB. Our approach allows for efficient isolation of the emitted signal intensity in future hybrid nanodiamond-nanophotonic circuits.

  13. Optimum vacancy concentration in a crystal.

    PubMed

    Singh, Sunil P; Kaur, Charanbir; Das, Shankar P

    2005-08-01

    The importance of the presence of a small fraction of vacancies in a crystal structure is demonstrated from considerations of thermodynamic stability. We include in the density functional theory the effects due to the distortion of the lattice structure surrounding the vacancy and show that the free energy is less when vacancies are present. Near freezing point, our theoretical model obtains the equilibrium vacancy fraction in the hard sphere crystal to be approximately 10(-5) and it decreases with increase of the density.

  14. 7 CFR 1220.206 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies....

  15. 7 CFR 1220.206 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies....

  16. 7 CFR 1220.206 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies....

  17. 7 CFR 1220.206 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies....

  18. 7 CFR 1220.206 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies....

  19. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill...

  20. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill...

  1. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill...

  2. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill...

  3. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill...

  4. 7 CFR 966.30 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Regulating Handling Committee § 966.30 Vacancies. To fill committee vacancies, the Secretary may select such... from nominations made in the manner specified in § 966.27. If the names of nominees to fill any such... be filled without regard to nominations, which selection shall be made on the basis of...

  5. 7 CFR 946.33 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Order Regulating Handling Administrative Committee § 946.33 Vacancies. To fill any vacancy occasioned by the failure of any person selected as a committee member or as an alternate to qualify, or in the... successor for his unexpired term may be selected by the Secretary from nominations made in the...

  6. 7 CFR 947.34 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Administrative Committee § 947.34 Vacancies. To fill any vacancy occasioned by the failure of any person selected as a committee member or as an alternate to qualify, or in the event of the death, removal... be selected by the Secretary from nominations made in the manner specified in § 947.33, or...

  7. 7 CFR 958.30 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... nominations made in the manner specified in § 958.28, or the Secretary may select such committee member or... COUNTIES IN IDAHO, AND MALHEUR COUNTY, OREGON Order Regulating Handling Administrative Committee § 958.30 Vacancies. To fill any vacancy occasioned by the failure of any person, selected as a committee member...

  8. 7 CFR 945.28 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... DESIGNATED COUNTIES IN IDAHO, AND MALHEUR COUNTY, OREGON Order Regulating Handling Administrative Committee § 945.28 Vacancies. To fill any vacancy occasioned by the failure of any person selected as a committee... Secretary from nominations made in the manner specified in § 945.25 or the Secretary may select...

  9. 7 CFR 959.30 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Regulating Handling Committee § 959.30 Vacancies. To fill committee vacancies, the Secretary may select such... from nominations made in the manner specified in § 959.27. If the names of nominees to fill any such... be filled without regard to nominations, which selection shall be made on the basis of...

  10. 38 CFR 1.896 - Publicizing vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2011-07-01 2011-07-01 false Publicizing vacancies. 1.896 Section 1.896 Pensions, Bonuses, and Veterans' Relief DEPARTMENT OF VETERANS AFFAIRS GENERAL PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from...

  11. 38 CFR 1.896 - Publicizing vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2010-07-01 2010-07-01 false Publicizing vacancies. 1.896 Section 1.896 Pensions, Bonuses, and Veterans' Relief DEPARTMENT OF VETERANS AFFAIRS GENERAL PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from...

  12. Atomic resolution study of displacement cascades in ion-irradiated platinum

    NASA Astrophysics Data System (ADS)

    Pramanik, Dipankar; Seidman, David N.

    1986-07-01

    The field-ion microscope technique has been employed to study, on an atomic scale, the vacancy structure of individual depleted zones (DZs) in platinum specimens which had been created by 20-keV Kr+ ions. DZs are the final quiescent state of collision cascades. The irradiations were performed in situ at 60 K and the specimens were examined at this temperature by the pulse field-evaporation technique. The following experimental quantities were determined for each DZ: (a) the absolute number of vacancies (ν); (b) the average diameter; (c) the average vacancy concentration based on ν and the actual volume filled by the vacancies; (d) the radial distribution function of the vacancies out to the ninth nearest-neighbor; (e) the fraction of first-nearest-neighbor vacancies in clusters of size n; (f) the average depth (L) from the irradiated surface, measured along a direction parallel to the incident ion beam, at which each DZ was detected and its direction of elongation; and (g) the sputtering yield based on the number of vacancies detected in the near-surface region (<5 Å thick). All of the measured quantities are compared with corresponding quantities extracted from either an analytical model or a Monte Carlo computer code (Transport of Ions in Matter—trim) of radiation damage. We demonstrate that it is possible to transform a microscopic spatial distribution of vacancies to a continuous radiation damage profile with atomic resolution.

  13. MD description of damage production in displacement cascades in copper and α-iron.

    SciTech Connect

    Bacon, David J; Osetskiy, Yury N; Stoller, Roger E; Voskoboinikov, Roman E

    2003-01-01

    Molecular dynamics computer simulation was applied for an extensive study of primary damage creation in displacement cascades in copper and {alpha}-iron. Primary knock-on atom energy, E{sub p}, of up to 25 keV in copper and 100 keV in iron was considered for irradiation temperatures in the range 100-900 K. Special attention was paid to comprehensive statistical treatment of the number and type of defects created in cascades by conducting multiple simulations for each value of energy and temperature. The total number of point defects per cascade is significantly lower than that predicted by the NRT model and rather similar in the two metals. The fraction of self-interstitial atoms (SIAs) and vacancies that agglomerate in clusters in the cascade process was analysed in detail. The clustered fraction of SIAs increases with temperature increase and is larger in copper than iron. SIA clusters have a variety of forms in both metals and, although most are glissile clusters of parallel crowdions, a significant fraction are sessile. The latter include Frank dislocation loops in copper. Tightly packed arrangements of vacancies do not form in iron, and so the fraction of clustered vacancies depends strongly on the range within which point defects are defined to be near-neighbours. Arrangements of vacancies in first-neighbour sites are common in copper. Most are irregular stacking fault tetrahedra (SFTs). In 53 simulations of cascades with E{sub p} = 25 keV at 100 K, the largest cluster formed contained 89 vacancies. The size spectrum of SFT-like clusters is similar to that found experimentally in neutron-irradiated copper, suggesting that the SFTs observed in experiment are formed directly in the cascade process.

  14. Temperature Effects on He bubbles production due to cascades in alpha-iron

    SciTech Connect

    Yang, Li; Zu, Xiaotao; Xiao, H Y.; Gao, Fei; Liu, K Z.; Heinisch, Howard L.; Kurtz, Richard J.; Yang, S Z.

    2006-07-15

    The effects of irradiation temperature on the formation of He?vacancy clusters by displacement cascades in *-Fe are investigated by molecular dynamics (MD) methods. The irradiation temperatures of 100 and 600K are considered for primary knock-on atom (PKA) energy, Ep, from 500 eV to 20 keV. The concentration of He in Fe varies from 1 to 5 at.%. We find that the number of Frenkel pairs (NF) at 600K is slightly lower than that at 100K for the same He concentration and Ep, but the number of He?vacancy clusters increases with increasing temperature for the same He concentration and energy recoils. However, the mean size of He?vacancy clusters is independent on temperature. The mechanisms of He bubble nucleation in displacement cascades at different temperatures are discussed in detail.

  15. Effects of in-cascade defect clustering on near-term defect evolution

    SciTech Connect

    Heinisch, H.L.

    1997-08-01

    The effects of in-cascade defect clustering on the nature of the subsequent defect population are being studied using stochastic annealing simulations applied to cascades generated in molecular dynamics (MD) simulations. The results of the simulations illustrates the strong influence of the defect configuration existing in the primary damage state on subsequent defect evolution. The large differences in mobility and stability of vacancy and interstitial defects and the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades have been shown to be significant factors affecting the evolution of the defect distribution. In recent work, the effects of initial cluster sizes appear to be extremely important.

  16. 45 CFR 1176.7 - Publicizing vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies... through various recruiting means, such as: (a) Federal Job Information Centers. (b) State...

  17. 45 CFR 1176.7 - Publicizing vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies... through various recruiting means, such as: (a) Federal Job Information Centers. (b) State...

  18. 38 CFR 1.896 - Publicizing vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from outside... means, such as: (a) Federal Job Information Centers. (b) State Employment offices. (c) VA...

  19. 38 CFR 1.896 - Publicizing vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from outside... means, such as: (a) Federal Job Information Centers. (b) State Employment offices. (c) VA...

  20. 38 CFR 1.896 - Publicizing vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from outside... means, such as: (a) Federal Job Information Centers. (b) State Employment offices. (c) VA...

  1. 45 CFR 1176.7 - Publicizing vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies... through various recruiting means, such as: (a) Federal Job Information Centers. (b) State...

  2. 45 CFR 1176.7 - Publicizing vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies... through various recruiting means, such as: (a) Federal Job Information Centers. (b) State...

  3. Magnetic moments in graphene with vacancies.

    PubMed

    Chen, Jing-Jing; Wu, Han-Chun; Yu, Da-Peng; Liao, Zhi-Min

    2014-08-01

    Vacancies can induce local magnetic moments in graphene, paving the way to make magnetic functional graphene. Due to the interaction between magnetic moments and conduction carriers, the magnetotransport properties of graphene can be modulated. Here, the effects of vacancy induced magnetic moments on the electrical properties of graphene are studied via magnetotransport measurements and spin-polarized density functional theory calculations. We show by quantum Hall measurements that a sharp resonant Vπ state is introduced in the midgap region of graphene with vacancies, resulting in the local magnetic moment. The coupling between the localized Vπ state and the itinerant carrier is tuned by varying the carrier concentration, temperature, magnetic field, and vacancy density, which results in a transition between hopping transport and the Kondo effect and a transition between giant negative magnetoresistance (MR) and positive MR. This modulated magnetotransport is valuable for graphene based spintronic devices.

  4. Structural relaxation of vacancies in amorphous silicon

    SciTech Connect

    Kim, E.; Lee, Y.H.; Chen, C.; Pang, T.

    1997-07-01

    The authors have studied the structural relaxation of vacancies in amorphous silicon (a-Si) using a tight-binding molecular-dynamics method. The most significant difference between vacancies in a-Si and those in crystalline silicon (c-Si) is that the deep gap states do not show up in a-Si. This difference is explained through the unusual behavior of the structural relaxation near the vacancies in a-Si, which enhances the sp{sup 2} + p bonding near the band edges. They have also observed that the vacancies do not migrate below 450 K although some of them can still be annihilated, particularly at high defect density due to large structural relaxation.

  5. Magnetic moments in graphene with vacancies

    NASA Astrophysics Data System (ADS)

    Chen, Jing-Jing; Wu, Han-Chun; Yu, Da-Peng; Liao, Zhi-Min

    2014-07-01

    Vacancies can induce local magnetic moments in graphene, paving the way to make magnetic functional graphene. Due to the interaction between magnetic moments and conduction carriers, the magnetotransport properties of graphene can be modulated. Here, the effects of vacancy induced magnetic moments on the electrical properties of graphene are studied via magnetotransport measurements and spin-polarized density functional theory calculations. We show by quantum Hall measurements that a sharp resonant Vπ state is introduced in the midgap region of graphene with vacancies, resulting in the local magnetic moment. The coupling between the localized Vπ state and the itinerant carrier is tuned by varying the carrier concentration, temperature, magnetic field, and vacancy density, which results in a transition between hopping transport and the Kondo effect and a transition between giant negative magnetoresistance (MR) and positive MR. This modulated magnetotransport is valuable for graphene based spintronic devices.

  6. Highly Itinerant Atomic Vacancies in Phosphorene.

    PubMed

    Cai, Yongqing; Ke, Qingqing; Zhang, Gang; Yakobson, Boris I; Zhang, Yong-Wei

    2016-08-17

    Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these monovacancies (MVs), showing a highly mobile and anisotropic motion, is possible only at low temperatures around 70 K or below where the thermal activity is greatly suppressed. At room temperature, the motion of a MV is 16 orders faster than that in graphene, because of the low diffusion barrier of 0.3 eV. Built-in strain associated with the vacancies extends far along the zigzag direction while attenuating rapidly along the armchair direction. We reveal new features of the motion of divacancies (DVs) in phosphorene via multiple dissociation-recombination processes of vacancies owing to a small energy cost of ∼1.05 eV for the splitting of a DV into two MVs. Furthermore, we find that uniaxial tensile strain along the zigzag direction can promote the motion of MVs, while the tensile strain along the armchair direction has the opposite effect. These itinerant features of vacancies, rooted in the unique puckering structure facilitating bond reorganization, enable phosphorene to be a bright new opportunity to broaden the knowledge of the evolution of vacancies, and a proper control of the exceedingly active and anisotropic movement of the vacancies should be critical for applications based on phosphorene.

  7. Highly Itinerant Atomic Vacancies in Phosphorene.

    PubMed

    Cai, Yongqing; Ke, Qingqing; Zhang, Gang; Yakobson, Boris I; Zhang, Yong-Wei

    2016-08-17

    Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these monovacancies (MVs), showing a highly mobile and anisotropic motion, is possible only at low temperatures around 70 K or below where the thermal activity is greatly suppressed. At room temperature, the motion of a MV is 16 orders faster than that in graphene, because of the low diffusion barrier of 0.3 eV. Built-in strain associated with the vacancies extends far along the zigzag direction while attenuating rapidly along the armchair direction. We reveal new features of the motion of divacancies (DVs) in phosphorene via multiple dissociation-recombination processes of vacancies owing to a small energy cost of ∼1.05 eV for the splitting of a DV into two MVs. Furthermore, we find that uniaxial tensile strain along the zigzag direction can promote the motion of MVs, while the tensile strain along the armchair direction has the opposite effect. These itinerant features of vacancies, rooted in the unique puckering structure facilitating bond reorganization, enable phosphorene to be a bright new opportunity to broaden the knowledge of the evolution of vacancies, and a proper control of the exceedingly active and anisotropic movement of the vacancies should be critical for applications based on phosphorene. PMID:27448591

  8. Radiative vacancies decay of endohedral atoms

    NASA Astrophysics Data System (ADS)

    Amusia, Miron; Baltenkov, Arkadiy

    2006-05-01

    It is demonstrated that the fulleren shell affects dramatically the radiative vacancy decay of an endohedral atom A@C60. It also adds new possibilities to radiative and non-radiative decay by opening a number of new interchannel decays similar to that in ordinary atoms where initial and final state vacancies almost always belong to different subshells. We demonstrate that the radiative width of a vacancy decay due to electron transition in the atom A in A@C60 acquire an additional factor that can be expressed via the polarizability of the C60 at transition energy. In general, it can not only enhance but also totally lock the radiative decay channel. For vacancies in subvalent shells of noble gas atoms N the non-radiative decay is forbidden. For N@C60 this decay is allowed since can proceed due to transition of fulleren shell electron to the vacancy in N. Corresponding width is expressed via the C60 total photoabsorption cross-section at the transition energy.

  9. Correlated Formation and Stability of SIA Loops and Stacking Fault Tetrahedra in High Energy Displacement Cascades in Copper,

    SciTech Connect

    Voskoboinikov, Roman E; Osetskiy, Yury N; Bacon, David J

    2005-01-01

    Atomistic modeling was conducted for an investigation of primary damage creation, self-interstitial and vacancy clusters formation, and their stability in high energy displacement cascades in copper. The simulations were carried out for a wide range of temperatures (100 K {le} T {le} 900 K) and primary knock-on atom (PKA) energies 5 keV {le} Epka {le} 25 keV. This study of over 400 cascades is the largest yet reported for this metal. At least 20 cascades for each (Epka, T) pair were simulated in order to ensure statistical reliability of the results. The number of surviving point defects for each cascade and the mean value for cascades at the same temperature and PKA energy were found. The corresponding fraction of self-interstitial atoms (SIA) in dislocation loops and vacancies in stacking fault tetrahedron (SFT)-like clusters was calculated. Strong spatial and size correlation of SFTs and SIA clusters at low temperatures were established. In the context of high dose irradiation and the spatial overlap of displacement cascades, the stability of SFTs and dislocation loops inside an overlapping cascade region was investigated. It was observed that an SFT destroyed in the collision phase by a cascade is always recreated. On being completely enveloped by the region of displaced atoms, both SFT and SIA dislocation loops are destroyed with corresponding decrease of the number of residual point defects, whereas partial overlapping leads to increase in size of both types of cluster.

  10. Lattice Strain Due to an Atomic Vacancy

    PubMed Central

    Li, Shidong; Sellers, Michael S.; Basaran, Cemal; Schultz, Andrew J.; Kofke, David A.

    2009-01-01

    Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations. PMID:19582230

  11. The nitrogen cascade

    SciTech Connect

    Galloway J.N.; Aber J.D.; Erisman J.W.; Seitzinger S.P.; Howarth R.W.; Cowling E.B.; Cosby B.J.

    2003-04-01

    Human production of food and energy is the dominant continental process that breaks the triple bond in molecular nitrogen (N{sub 2}) and creates reactive nitrogen (Nr) species. Circulation of anthropogenic Nr in Earth's atmosphere, hydrosphere, and biosphere has a wide variety of consequences, which are magnified with time as Nr moves along its biogeochemical pathway. The same atom of Nr can cause multiple effects in the atmosphere, in terrestrial ecosystems, in freshwater and marine systems, and on human health. We call this sequence of effects the nitrogen cascade. As the cascade progresses, the origin of Nr becomes unimportant. Reactive nitrogen does not cascade at the same rate through all environmental systems; some systems have the ability to accumulate Nr, which leads to lag times in the continuation of the cascade. These lags slow the cascade and result in Nr accumulation in certain reservoirs, which in turn can enhance the effects of Nr on that environment. The only way to eliminate Nr accumulation and stop the cascade is to convert Nr back to nonreactive N{sub 2}.

  12. Displacement cascades and defect annealing in tungsten, Part III: The sensitivity of cascade annealing in tungsten to the values of kinetic parameters

    SciTech Connect

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-07-01

    Object kinetic Monte Carlo (OKMC) simulations have been performed to investigate various aspects of cascade aging in bulk tungsten and to determine the sensitivity of the results to the kinetic parameters. The primary focus is on how the kinetic parameters affect the initial recombination of defects in the first few ns of a simulation. The simulations were carried out using the object kinetic Monte Carlo (OKMC) code KSOME (kinetic simulations of microstructure evolution), using a database of cascades obtained from results of molecular dynamics (MD) simulations at various primary knock-on atom (PKA) energies and directions at temperatures of 300, 1025 and 2050 K. The OKMC model was parameterized using defect migration barriers and binding energies from ab initio calculations. Results indicate that, due to the disparate mobilities of SIA and vacancy clusters in tungsten, annealing is dominated by SIA migration even at temperatures as high as 2050 K. For 100 keV cascades initiated at 300 K recombination is dominated by annihilation of large defect clusters. But for all other PKA energies and temperatures most of the recombination is due to the migration and rotation of small SIA clusters, while all the large SIA clusters escape the cubic simulation cell. The inverse U-shape behavior exhibited by the annealing efficiency as a function of temperature curve, especially for cascades of large PKA energies, is due to asymmetry in SIA and vacancy clustering assisted by the large difference in mobilities of SIAs and vacancies. This annealing behavior is unaffected by the dimensionality of SIA migration persists over a broad range of relative mobilities of SIAs and vacancies.

  13. Cascading Off Continental Shelves

    NASA Astrophysics Data System (ADS)

    Huthnance, J.

    Cascading is the motion of dense water that is formed by cooling, evaporation or freezing in the surface layer, along a sloping sea bottom to a greater depth. It is in- fluential in water-mass formation and particularly in ventilation of intermediate and abyssal layers, hence affecting thermohaline circulation and global climate. Cascad- ing is intermittent in time and space, takes place in the bottom layers and cannot be traced via satellites. Hence it is rarely observed while in progress, and there is a dearth of knowledge of the statistical and main individual characteristics of cascading: most favourable locations, frequency of occurrence, density difference, speed of sinking, off-shore volume fluxes etc. The INTAS 99-1600 project "Dense water overflows off continental shelves (cascading)" aims to (i) improve understanding and modelling of dense water overflows, ie. cascading as a meso-scale process (ii) extrapolate from spe- cific observations (focused on the edge of the continental shelf) using generic models and (iii) estimate its influence on fluxes of dissolved and particulate matter between the shelf and open ocean in the bottom boundary layer. An overview of the project to date will be given: - collation of existing confirmed observations of cascading, and data of relevant laboratory experiments, to provide a common data base for modelling; - search of oceanographic data banks and collation of wider relevant data; - systematic analysis; inter-comparison, identifying factors and mechanisms in pre-conditioning, initiation, the evolving form and the end-stages of dense water overflow. - developing a linked set of new or modified models (1.5-layer to 3-D full-physics) capable of sim- ulating the main driving mechanisms and predicting the characteristics of cascading; - developing a model to study the generation and movement of mudslides that the cas- cading process can trigger if sediment material becomes unstable over a steep bottom slope.

  14. 7 CFR 984.41 - Vacancy.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancy. 984.41 Section 984.41 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE WALNUTS GROWN IN CALIFORNIA Order...

  15. 7 CFR 984.41 - Vacancy.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancy. 984.41 Section 984.41 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE WALNUTS GROWN IN CALIFORNIA Order...

  16. 7 CFR 984.41 - Vacancy.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancy. 984.41 Section 984.41 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE WALNUTS GROWN IN CALIFORNIA Order...

  17. 7 CFR 984.41 - Vacancy.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancy. 984.41 Section 984.41 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE WALNUTS GROWN IN CALIFORNIA Order...

  18. 7 CFR 984.41 - Vacancy.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancy. 984.41 Section 984.41 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE WALNUTS GROWN IN CALIFORNIA Order...

  19. Principal Vacancies and Appointments 2009-10

    ERIC Educational Resources Information Center

    Robertson, Sally

    2011-01-01

    School leadership in New Zealand has gained more attention in recent years. The New Zealand Council for Educational Research (NZCER) began collecting data on all principal advertisements in the "Education Gazette" in late 2007. This brief report analyses principal vacancies advertised in the "Education Gazette" in 2009 and 2010. It also analyses…

  20. 22 CFR 506.6 - Publicizing vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 22 Foreign Relations 2 2012-04-01 2009-04-01 true Publicizing vacancies. 506.6 Section 506.6 Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing... publicized through various recruiting means, such as: (a) Federal Job Information Centers. (b)...

  1. 22 CFR 506.6 - Publicizing vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 22 Foreign Relations 2 2011-04-01 2009-04-01 true Publicizing vacancies. 506.6 Section 506.6 Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing... publicized through various recruiting means, such as: (a) Federal Job Information Centers. (b)...

  2. 22 CFR 506.6 - Publicizing vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 22 Foreign Relations 2 2013-04-01 2009-04-01 true Publicizing vacancies. 506.6 Section 506.6 Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing... publicized through various recruiting means, such as: (a) Federal Job Information Centers. (b)...

  3. 22 CFR 506.6 - Publicizing vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 22 Foreign Relations 2 2014-04-01 2014-04-01 false Publicizing vacancies. 506.6 Section 506.6 Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing... publicized through various recruiting means, such as: (a) Federal Job Information Centers. (b)...

  4. 7 CFR 1260.146 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE BEEF PROMOTION AND RESEARCH Beef Promotion and Research Order Cattlemen's Beef Promotion and Research Board § 1260.146 Vacancies. To fill...

  5. 7 CFR 922.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 922.26 Section 922.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE APRICOTS GROWN IN DESIGNATED...

  6. 7 CFR 922.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 922.26 Section 922.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE APRICOTS GROWN IN DESIGNATED...

  7. 7 CFR 922.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 922.26 Section 922.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE APRICOTS GROWN IN DESIGNATED...

  8. 7 CFR 922.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 922.26 Section 922.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE APRICOTS GROWN IN DESIGNATED...

  9. 7 CFR 922.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 922.26 Section 922.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE APRICOTS GROWN IN DESIGNATED...

  10. 7 CFR 1208.43 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PROCESSED RASPBERRY PROMOTION, RESEARCH, AND INFORMATION ORDER Processed Raspberry Promotion, Research, and Information Order National Processed Raspberry Council § 1208.43 Vacancies. (a) In the event that any member of the Council ceases...

  11. 7 CFR 1208.43 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PROCESSED RASPBERRY PROMOTION, RESEARCH, AND INFORMATION ORDER Processed Raspberry Promotion, Research, and Information Order National Processed Raspberry Council § 1208.43 Vacancies. (a) In the event that any member of the Council ceases...

  12. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA...

  13. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN...

  14. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA...

  15. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN...

  16. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA...

  17. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN...

  18. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA...

  19. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN...

  20. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN...

  1. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA...

  2. 7 CFR 985.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 985.26 Section 985.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE MARKETING ORDER REGULATING THE HANDLING OF SPEARMINT OIL PRODUCED IN THE FAR...

  3. 7 CFR 915.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 915.26 Section 915.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE AVOCADOS GROWN IN SOUTH FLORIDA...

  4. 7 CFR 985.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 985.26 Section 985.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE MARKETING ORDER REGULATING THE HANDLING OF SPEARMINT OIL PRODUCED IN THE FAR...

  5. 7 CFR 916.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 916.26 Section 916.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... any person selected as a member or as an alternate member of the committee to qualify, or in the...

  6. 7 CFR 923.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 923.26 Section 923.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... committee to qualify, or in the event of the death, removal, resignation, or disqualification of any...

  7. 7 CFR 948.58 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 948.58 Section 948.58 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... of any person selected as a member or as an alternate to qualify, or in the event of the...

  8. 7 CFR 924.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 924.26 Section 924.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... an alternate member of the committee to qualify, or in the event of the death, removal,...

  9. 7 CFR 930.27 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 930.27 Section 930.27 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... a member or as an alternate member of the Board to qualify, or in the event of the death,...

  10. 7 CFR 923.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 923.26 Section 923.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE SWEET CHERRIES GROWN IN...

  11. 7 CFR 930.27 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 930.27 Section 930.27 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE TART CHERRIES GROWN IN THE STATES...

  12. 7 CFR 930.27 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 930.27 Section 930.27 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE TART CHERRIES GROWN IN THE STATES...

  13. 7 CFR 923.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 923.26 Section 923.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE SWEET CHERRIES GROWN IN...

  14. 7 CFR 923.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 923.26 Section 923.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET CHERRIES GROWN IN...

  15. 7 CFR 923.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 923.26 Section 923.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET CHERRIES GROWN IN...

  16. 45 CFR 1176.7 - Publicizing vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 45 Public Welfare 3 2010-10-01 2010-10-01 false Publicizing vacancies. 1176.7 Section 1176.7 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing...

  17. 24 CFR 990.150 - Limited vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 24 Housing and Urban Development 4 2012-04-01 2012-04-01 false Limited vacancies. 990.150 Section 990.150 Housing and Urban Development REGULATIONS RELATING TO HOUSING AND URBAN DEVELOPMENT (CONTINUED) OFFICE OF ASSISTANT SECRETARY FOR PUBLIC AND INDIAN HOUSING, DEPARTMENT OF HOUSING AND URBAN DEVELOPMENT THE PUBLIC HOUSING OPERATING FUND...

  18. 7 CFR 927.29 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Committee or the Processed Pear Committee to qualify, or in the event of death, removal, resignation, or... term shall be nominated and selected in the manner set forth in §§ 927.20 to 927.35. If nominations to... such vacancy without regard to nominations....

  19. 7 CFR 993.32 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Order Regulating Handling Prune Marketing Committee § 993.32 Vacancies. In the event of any committee... unexpired term shall be nominated within 60 calendar days thereof. Such nominations shall be made in the manner provided for in this subpart, insofar as applicable, except that nominations of nominees for...

  20. 7 CFR 985.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 985.26 Section 985.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE MARKETING ORDER REGULATING THE HANDLING OF SPEARMINT OIL PRODUCED IN THE FAR...

  1. 7 CFR 915.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 915.26 Section 915.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE AVOCADOS GROWN IN SOUTH FLORIDA...

  2. Dangling bonds and vacancies in germanium

    NASA Astrophysics Data System (ADS)

    Weber, J. R.; Janotti, A.; Van de Walle, C. G.

    2013-01-01

    The quest for metal-oxide-semiconductor field-effect transistors (MOSFETs) with higher carrier mobility has triggered great interest in germanium-based MOSFETs. Still, the performance of germanium-based devices lags significantly behind that of their silicon counterparts, possibly due to the presence of defects such as dangling bonds (DBs) and vacancies. Using screened hybrid functional calculations we investigate the role of DBs and vacancies in germanium. We find that the DB defect in germanium has no levels in the band gap; it acts as a negatively charged acceptor with the (0/-1) transition level below the valence-band maximum (VBM). This explains the absence of electron-spin-resonance observations of DBs in germanium. The vacancy in germanium has a much lower formation energy than the vacancy in silicon and is stable in a number of charge states, depending on the position of the Fermi level. We find the (0/-1) and (-1/-2) transition levels at 0.16 and 0.38 eV above the VBM; the spacing of these levels is explained based on the strength of intraorbital repulsion. We compare these results with calculations for silicon, as well as with available experimental data.

  3. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES...

  4. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES...

  5. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES...

  6. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES...

  7. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES...

  8. 7 CFR 966.30 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 966.30 Section 966.30 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE TOMATOES GROWN IN FLORIDA...

  9. 7 CFR 966.30 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 966.30 Section 966.30 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE TOMATOES GROWN IN FLORIDA...

  10. 7 CFR 966.30 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 966.30 Section 966.30 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE TOMATOES GROWN IN FLORIDA...

  11. 7 CFR 966.30 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 966.30 Section 966.30 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE TOMATOES GROWN IN FLORIDA...

  12. 7 CFR 915.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 915.26 Section 915.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE AVOCADOS GROWN IN SOUTH FLORIDA...

  13. Understanding the Oxygen Vacancy in Tungsten Trioxide

    NASA Astrophysics Data System (ADS)

    Wang, Wennie; Janotti, Anderson; van de Walle, Chris G.

    2015-03-01

    Tungsten trioxide (WO3) has a variety of applications in gas sensors, photocatalysis, and smart windows. As an electrochromic BO3 perovskite, WO3 turns from transparent to blue upon doping. This color change is correlated with a drop in transmittance of near-IR radiation, and is used in smart windows for energy efficiency. In addition to monovalent species doping that modulates optical properties, oxygen deficiencies have been found to have a similar electrochromic effect. The influence of oxygen vacancies on electronic structure and how it corresponds to electrochromic behavior remains a topic of debate. In this work, we examine the oxygen vacancy in monoclinic WO3 and its influence on electronic structure using density functional theory with a hybrid functional. We investigate the relative stability of different charge states and its implications for electrical properties, such as conductivity and electrochromism. We find oxygen vacancies to be shallow donors, and explore similarities and differences with monovalent species doping. Finally, we compare our theoretical findings with experiment to elucidate how vacancies may contribute to electrochromic behavior. This work is supported by DOE and NSF.

  14. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA...

  15. 7 CFR 989.34 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 989.34 Section 989.34 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE RAISINS PRODUCED FROM GRAPES GROWN...

  16. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA...

  17. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA...

  18. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA...

  19. 7 CFR 989.34 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 989.34 Section 989.34 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE RAISINS PRODUCED FROM GRAPES GROWN...

  20. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA...

  1. 7 CFR 989.34 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 989.34 Section 989.34 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE RAISINS PRODUCED FROM GRAPES GROWN...

  2. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN...

  3. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN...

  4. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN...

  5. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN...

  6. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN...

  7. The effect of neutron irradiation dose on vacancy defect accumulation and annealing in pure nickel

    NASA Astrophysics Data System (ADS)

    Druzhkov, A. P.; Arbuzov, V. L.; Perminov, D. A.

    2012-02-01

    In order to investigate the dose dependence of vacancy defect evolution in nickel, specimens of high-purity Ni were neutron-irradiated at ˜330 K in the IVV-2M reactor (Russia) to fluencies in the range of 1 × 10 21-1 × 10 23 n/m 2 ( E > 0.1 MeV) corresponding to displacement dose levels in the range of about 0.0001-0.01 dpa and subsequently stepwise annealed to about 900 K. Ni was characterized both in as-irradiated state as well as after post-irradiation annealing by positron annihilation spectroscopy. The formation of three-dimensional vacancy clusters (3D-VCs) in cascades was observed under neutron irradiation, the concentration of 3D-VCs increases with increasing dose level. 3D-VCs collapse into secondary-type clusters (stacking fault tetrahedra (SFTs), and vacancy loops) during stepwise annealing at 350-450 K. It is shown that the thermal stability of SFTs grow with increasing dose level, probably, it is due to growth of the average SFT size during annealing. The results of annealing experiments on electron-irradiated Ni at 300 K are indicated in the paper, for comparison. We also have briefly discussed the positron response to the SFT-like structures.

  8. Radiation-induced segregation and precipitation behaviours around cascade clusters under electron irradiation.

    PubMed

    Sueishi, Yuichiro; Sakaguchi, Norihito; Shibayama, Tamaki; Kinoshita, Hiroshi; Takahashi, Heishichiro

    2003-01-01

    We have investigated the formation of cascade clusters and structural changes in them by means of electron irradiation following ion irradiation in an austenitic stainless steel. Almost all of the cascade clusters, which were introduced by the ion irradiation, grew to form interstitial-type dislocation loops or vacancy-type stacking fault tetrahedra after electron irradiation at 623 K, whereas a few of the dot-type clusters remained in the matrix. It was possible to recognize the concentration of Ni and Si by radiation-induced segregation around the dot-type clusters. After electron irradiation at 773 K, we found that some cascade clusters became precipitates (delta-Ni2Si) due to radiation-induced precipitation. This suggests that the cascade clusters could directly become precipitation sites during irradiation.

  9. Resonant Cascaded Downconversion

    SciTech Connect

    Weedbrook, Christian; Parrett, Ben; Kheruntsyan, Karen; Drummond, Peter; Pooser, Raphael C; Pfister, Olivier

    2012-01-01

    We analyze an optical parametric oscillator (OPO) in which cascaded down-conversion occurs inside a cavity resonant for all modes but the initial pump. Due to the resonant cascade design, the OPO presents two {chi}{sup (2)}-level oscillation thresholds that are therefore much lower than for a {chi}{sup (3)} OPO. This is promising for reaching the regime of an effective third-order nonlinearity well above both thresholds. Such a {chi}{sup (2)} cascaded device also has potential applications in frequency conversion to far-infrared regimes. But, most importantly, it can generate novel multipartite quantum correlations in the output radiation, which represent a step beyond squeezed or entangled light. The output can be highly non-Gaussian and therefore not describable by any semiclassical model. In this paper, we derive quantum stochastic equations in the positive-P representation and undertake an analysis of steady-state and dynamical properties of this system.

  10. Hadron cascades produced by electromagnetic cascades

    SciTech Connect

    Nelson, W.R.; Jenkins, T.M.; Ranft, J.

    1986-12-01

    A method for calculating high energy hadron cascades induced by multi-GeV electron and photon beams is described. Using the EGS4 computer program, high energy photons in the EM shower are allowed to interact hadronically according to the vector meson dominance (VMD) model, facilitated by a Monte Carlo version of the dual multistring fragmentation model which is used in the hadron cascade code FLUKA. The results of this calculation compare very favorably with experimental data on hadron production in photon-proton collisions and on the hadron production by electron beams on targets (i.e., yields in secondary particle beam lines). Electron beam induced hadron star density contours are also presented and are compared with those produced by proton beams. This FLUKA-EGS4 coupling technique could find use in the design of secondary beams, in the determination high energy hadron source terms for shielding purposes, and in the estimation of induced radioactivity in targets, collimators and beam dumps.

  11. Cascades Volcano Observatory

    USGS Publications Warehouse

    Venezky, Dina Y.; Driedger, Carolyn; Pallister, John

    2008-01-01

    Washington's Mount St. Helens volcano reawakens explosively on October 1, 2004, after 18 years of quiescence. Scientists at the U.S. Geological Survey's Cascades Volcano Observatory (CVO) study and observe Mount St. Helens and other volcanoes of the Cascade Range in Washington, Oregon, and northern California that hold potential for future eruptions. CVO is one of five USGS Volcano Hazards Program observatories that monitor U.S. volcanoes for science and public safety. Learn more about Mount St. Helens and CVO at http://vulcan.wr.usgs.gov/.

  12. Intra Nucleon Cascade Program

    1998-08-18

    The package consists of three programs ISABEL, EVA, and PACE-2. ISABEL and PACE-2 are part of the LAHET code. ISABEL is an intra-nucleon cascade program. The output cascades are used as directly as input files to the two evaporation programs EVA and PACE-2. EVA ignores the effect of the angular momentum of the excited nuclei on the deexcitation and also ignores the possibility of gamma emission as long as particle emission is energetically allowed. PACE-2more » takes full account of angular momentum effects including irast levels and gamma emission at all stages of the evaporation chain.« less

  13. On the Origin of Large Interstitial Clusters in Displacement Cascades

    SciTech Connect

    Andrew, Calder F; Barashev, Aleksandr; Bacon, David J; Osetskiy, Yury N

    2010-01-01

    Displacement cascades with wide ranges of primary knock-on atom (PKA) energy and mass in iron were simulated using molecular dynamics. New visualisation techniques are introduced to show how the shock-front dynamics and internal structure of a cascade develop over time. These reveal that the nature of the final damage is determined early on in the cascade process. We define a zone (termed 'spaghetti') in which atoms are moved to new lattice sites and show how it is created by a supersonic shock-front expanding from the primary recoil event. A large cluster of self-interstitial atoms can form on the periphery of the spaghetti if a hypersonic recoil creates damage with a supersonic shock ahead of the main supersonic front. When the two fronts meet, the main one injects atoms into the low-density core of the other: these become interstitial atoms during the rapid recovery of the surrounding crystal. The hypersonic recoil occurs in less than 0.1 ps after the primary recoil and the interstitial cluster is formed before the onset of the thermal spike phase of the cascade process. The corresponding number of vacancies is then formed in the spaghetti core as the crystal cools, i.e. at times one to two orders of magnitude longer. By using the spaghetti zone to define cascade volume, the energy density of a cascade is shown to be almost independent of the PKA mass. This throws into doubt the conventional energy-density interpretation of an increased defect yield with increasing PKA mass in ion irradiation.

  14. On the origin of large interstitial clusters in displacement cascades

    NASA Astrophysics Data System (ADS)

    Calder, A. F.; Bacon, D. J.; Barashev, A. V.; Osetsky, Yu. N.

    2010-03-01

    Displacement cascades with wide ranges of primary knock-on atom (PKA) energy and mass in iron were simulated using molecular dynamics. New visualisation techniques are introduced to show how the shock-front dynamics and internal structure of a cascade develop over time. These reveal that the nature of the final damage is determined early on in the cascade process. We define a zone (termed 'spaghetti') in which atoms are moved to new lattice sites and show how it is created by a supersonic shock-front expanding from the primary recoil event. A large cluster of self-interstitial atoms can form on the periphery of the spaghetti if a hypersonic recoil creates damage with a supersonic shock ahead of the main supersonic front. When the two fronts meet, the main one injects atoms into the low-density core of the other: these become interstitial atoms during the rapid recovery of the surrounding crystal. The hypersonic recoil occurs in less than 0.1 ps after the primary recoil and the interstitial cluster is formed before the onset of the thermal spike phase of the cascade process. The corresponding number of vacancies is then formed in the spaghetti core as the crystal cools, i.e. at times one to two orders of magnitude longer. By using the spaghetti zone to define cascade volume, the energy density of a cascade is shown to be almost independent of the PKA mass. This throws into doubt the conventional energy-density interpretation of an increased defect yield with increasing PKA mass in ion irradiation.

  15. Vacancy-induced flow of solid helium

    NASA Astrophysics Data System (ADS)

    Benedek, Giorgio; Kalinin, Anton; Nieto, Pablo; Toennies, J. Peter

    2016-03-01

    The pulsed flow of solid 4He through a narrow capillary in a flow system which issues into vacuum is investigated at temperatures between 1.64 and 2.66 K and pressures between 54 and 104 bars. After each pulse three different capillary flow regimes are observed as the upstream pressure decreases: an oscillatory [mini-geyser (MG)] regime, a constant flow (CF) regime with a linearly decreasing pressure difference, and a nonresistant (NR) regime. A quantitative analysis of the three regimes suggests that the flow of solid 4He is driven by a counterflow of excess vacancies, which are injected downstream of the capillary at the solid/liquid interface near the micrometric orifice exposed to vacuum. The CF regime, where the flow velocity is found to be independent of the pressure difference, and the NR regime, where the solid flows as a Bernoulli fluid, suggest a new dynamic phase of solid helium induced by a steady influx of vacancies.

  16. Void nucleation at elevated temperatures under cascade-damage irradiation

    NASA Astrophysics Data System (ADS)

    Semenov, A. A.; Woo, C. H.

    2002-07-01

    The effects on void nucleation of fluctuations respectively due to the randomness of point-defect migratory jumps, the random generation of free point defects in discrete packages, and the fluctuating rate of vacancy emission from voids are considered. It was found that effects of the cascade-induced fluctuations are significant only at sufficiently high total sink strength. At lower sink strengths and elevated temperatures, the fluctuation in the rate of vacancy emission is the dominant factor. Application of the present theory to the void nucleation in annealed pure copper neutron-irradiated at elevated temperatures with doses of 10-4-10-2 NRT dpa showed reasonable agreement between theory and experiment. This application also predicts correctly the temporal development of large-scale spatial heterogeneous microstructure during the void nucleation stage. Comparison between calculated and experimental void nucleation rates in neutron-irradiated molybdenum at temperatures where vacancy emission from voids is negligible showed reasonable agreement as well. It was clearly demonstrated that the athermal shrinkage of relatively large voids experimentally observable in molybdenum at such temperatures may be easily explained in the framework of the present theory.

  17. Cascaded Poisson processes

    NASA Astrophysics Data System (ADS)

    Matsuo, Kuniaki; Saleh, Bahaa E. A.; Teich, Malvin Carl

    1982-12-01

    We investigate the counting statistics for stationary and nonstationary cascaded Poisson processes. A simple equation is obtained for the variance-to-mean ratio in the limit of long counting times. Explicit expressions for the forward-recurrence and inter-event-time probability density functions are also obtained. The results are expected to be of use in a number of areas of physics.

  18. 'Cascade Gold' raspberry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Cascade Gold’ is a new gold fruited, floricane fruiting raspberry cultivar (Rubus idaeus L.) jointly released by Washington State University (WSU), Oregon State University (OSU) and the U.S. Department of Agriculture (USDA). It has been evaluated at Puyallup, Wash. in plantings from 1988 to 2008. ...

  19. Cascaded thermoacoustic devices

    SciTech Connect

    Swift, Gregory W.; Backhaus, Scott N.; Gardner, David L.

    2003-12-09

    A thermoacoustic device is formed with a resonator system defining at least one region of high specific acoustic impedance in an acoustic wave within the resonator system. A plurality of thermoacoustic units are cascaded together within the region of high specific acoustic impedance, where at least one of the thermoacoustic units is a regenerator unit.

  20. Howling about Trophic Cascades

    ERIC Educational Resources Information Center

    Kowalewski, David

    2012-01-01

    Following evolutionary theory and an agriculture model, ecosystem research has stressed bottom-up dynamics, implying that top wild predators are epiphenomenal effects of more basic causes. As such, they are assumed expendable. A more modern co-evolutionary and wilderness approach--trophic cascades--instead suggests that top predators, whose…

  1. Integrated Broadband Quantum Cascade Laser

    NASA Technical Reports Server (NTRS)

    Mansour, Kamjou (Inventor); Soibel, Alexander (Inventor)

    2016-01-01

    A broadband, integrated quantum cascade laser is disclosed, comprising ridge waveguide quantum cascade lasers formed by applying standard semiconductor process techniques to a monolithic structure of alternating layers of claddings and active region layers. The resulting ridge waveguide quantum cascade lasers may be individually controlled by independent voltage potentials, resulting in control of the overall spectrum of the integrated quantum cascade laser source. Other embodiments are described and claimed.

  2. Carbon-vacancy complexes as traps for self-interstitial clusters in Fe-C alloys

    NASA Astrophysics Data System (ADS)

    Anento, N.; Serra, A.

    2013-09-01

    Self-interstitial loops in irradiated Fe-C alloys are formed by the growth of small self-interstitial atom clusters created directly in cascades. For these clusters to grow up to visible sizes they should be stopped by traps otherwise they would disappear in sinks due to their high one dimensional mobility. The well-known affinity of carbon with vacancies in α-Fe leads to the formation of carbon-vacancy (C-V) complexes that are potential candidates as traps for SIA loops. Applying molecular static simulations we have studied the interaction between the most abundant C-V complexes and SIA clusters using a metallic covalent interatomic model for the Fe-C system. The complexes studied, {Cn-Vm}, are C-V, C-V2 and C2-V. The maximum binding energies obtained for the interaction with a 1/2 <1 1 1> 61SIA cluster are 0.75 eV for the C-V, 1.4 eV for the C-V2 and 1.5 eV for C2-V. Finally, additional MD simulations were used to check the stability of the traps at high temperature. C-V} complexes have higher binding energies than single C atoms and their interaction depends strongly on their position relative to the SIA cluster. The vacancies of the complexes only recombine with the interstitials when they are at the edge of the cluster. The C-V2 complex located in the central region of the cluster has a binding energy of 1.4 eV which results in a good trap for the cluster. In this case the efficiency of a di-vacancy to stop the movement of the cluster is enhanced by the C atom that contributes to the binding energy and inhibits the vacancies to migrate to the cluster edge. C2-V extends to high temperatures the effectiveness of C-V2 as a trap at low temperatures. For this complex the higher interaction occurs at the periphery of the cluster when the vacancy recombination leaves two C atoms strongly tight with a binding energy up to 1.5 eV. Both linear and adjacent configurations are stable and should coexist. Since their binding energies with the cluster are comparable, the

  3. An integrated dc SQUID cascade

    SciTech Connect

    Davidson, A.

    1983-05-01

    An integrated tunnel junction dc SQUID cascade has been built and some of its operating characteristics measured. It is shown for the first time that good modulation can be achieved with a remote termination for the tunnel junction shunts. Response time of one of the SQUID's in the cascade was measured to be better than 5 nanoseconds. Maintenance of this high speed is an advantage of the cascade arrangement over other schemes for matching and reading-out dc tunnel junction SQUID's. True cascade operation was not obtained, due to coupling of Josephson oscillations from the first stage of the cascade to the second.

  4. Cascade reactions in nanoreactors.

    PubMed

    van Oers, M C M; Rutjes, F P J T; van Hest, J C M

    2014-08-01

    In an attempt to mimic the biosynthetic efficiencies of nature and in a search for greener, more sustainable alternatives to nowadays ways of producing chemicals, one-pot cascade reactions have attracted a lot of attention in the past decade. Since most catalysts are not compatible with each other, compartmentalization techniques have often been applied to prevent catalyst inactivation. A various array of nanoreactors have been developed to meet the demand of having a site-isolated catalyst system, while maintaining the catalyst activity. Both multienzyme nanoreactors as well as enzyme/metal catalyst or organocatalyst systems have shown great potential in one-pot cascade reactions and hold promise for future developments in this field.

  5. Information cascade on networks

    NASA Astrophysics Data System (ADS)

    Hisakado, Masato; Mori, Shintaro

    2016-05-01

    In this paper, we discuss a voting model by considering three different kinds of networks: a random graph, the Barabási-Albert (BA) model, and a fitness model. A voting model represents the way in which public perceptions are conveyed to voters. Our voting model is constructed by using two types of voters-herders and independents-and two candidates. Independents conduct voting based on their fundamental values; on the other hand, herders base their voting on the number of previous votes. Hence, herders vote for the majority candidates and obtain information relating to previous votes from their networks. We discuss the difference between the phases on which the networks depend. Two kinds of phase transitions, an information cascade transition and a super-normal transition, were identified. The first of these is a transition between a state in which most voters make the correct choices and a state in which most of them are wrong. The second is a transition of convergence speed. The information cascade transition prevails when herder effects are stronger than the super-normal transition. In the BA and fitness models, the critical point of the information cascade transition is the same as that of the random network model. However, the critical point of the super-normal transition disappears when these two models are used. In conclusion, the influence of networks is shown to only affect the convergence speed and not the information cascade transition. We are therefore able to conclude that the influence of hubs on voters' perceptions is limited.

  6. Displacement cascades and defect annealing in tungsten, Part III: The sensitivity of cascade annealing in tungsten to the values of kinetic parameters

    NASA Astrophysics Data System (ADS)

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-07-01

    A study has been performed using object kinetic Monte Carlo (OKMC) simulations to investigate various aspects of cascade aging in bulk tungsten (W) and to determine its sensitivity to the kinetic parameters. The primary focus is on how the kinetic parameters affect the intracascade recombination of defects. Results indicate that, due to the disparate mobilities of SIA and vacancy clusters, annealing is dominated by SIA migration even at 2050 K. It was found that for 100 keV cascades initiated at 300 K, recombination is dominated by the annihilation of large defect clusters, while for all the other primary knock-on atom (PKA) energies and temperatures, recombination is primarily due to the migration and rotation of small SIA clusters, while the large SIA clusters escape the simulation cell. The annealing efficiency exhibits an inverse U-shaped curve behavior with increasing temperature, especially at large PKA energies, caused by the asymmetry in SIA and vacancy clustering assisted by the large differences in their mobilities. This behavior is unaffected by the dimensionality of SIA migration, and it persists over a broad range of relative mobilities of SIAs and vacancies.

  7. Inner-shell excitation of acetylene by electron impact

    SciTech Connect

    Michelin, S.E.; Pessoa, O.; Oliveira, H.L.; Veiteinheimer, E.; Santos, A.M.S.; Fujimoto, M.M.; Iga, I.; Lee, M.-T.

    2005-08-15

    The distorted-wave approximation (DWA) is applied to study K-shell excitation in C{sub 2}H{sub 2} by electron impact. More specifically, calculated differential and integral cross sections for the X {sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub g}(1s{sigma}{sub g}{yields}1p{pi}{sub g}) and X {sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub u}(1s{sigma}{sub u}{yields}1p{pi}{sub g}) transitions in this target in the 300-800 eV incident energy range are reported. The triplet-to-singlet ratios of respective integral cross sections, namely, RI(3:1), calculated by dividing the integral cross sections for transitions leading to the triplet core-excited states by those leading to the corresponding singlet states, are also reported as a function of incident energies. In general, our calculated sums of the generalized oscillator strength for transitions leading to the {sup 1}{pi}{sub g} and {sup 1}{pi}{sub u} excited states are in good agreement with the available experimental data. On the other hand, the present calculated integral cross sections and the corresponding data for its isoelectronic species CO are significantly different. Possible physical origins for this difference are discussed.

  8. Ab initio calculations of As-vacancy interactions in silicon

    SciTech Connect

    Xie, J.; Chen, S.P.

    1999-04-01

    Atomistic simulation of a vacancy-assisted dopant diffusion in silicon needs details of the dopant-vacancy interaction, i.e., the potential as a functional of dopant-vacancy separations. In this paper, the authors present a detailed study on the energetics of As-vacancy reaction in silicon and the lattice distortions surrounding the As-vacancy defect by using an ab initio plane wave pseudopotential method and the density functional theory (DFT). A potential-energy diagram as a function of As-vacancy separation is provided, which can be used in the atomistic diffusion simulations. The authors also calculate the binding energy and the formation energy of different complexes such as AsV, As{sub 2}V and AsV{sub 2} (V represents vacancy). They find that the stable configuration of As{sub 2}V is As-V-As, while the stable configuration of AsV{sub 2} is As-V-V. The nature of the binding between As and vacancy is explained from the lattice distortions and the change of chemical bond configuration introduced by the As-vacancy complex.

  9. Strain Relaxation and Vacancy Creation in Thin Platinum Films

    SciTech Connect

    Gruber, W.; Chakravarty, S.; Schmidt, H.; Baehtz, C.; Leitenberger, W.; Bruns, M.; Kobler, A.; Kuebel, C.

    2011-12-23

    Synchrotron based combined in situ x-ray diffractometry and reflectometry is used to investigate the role of vacancies for the relaxation of residual stress in thin metallic Pt films. From the experimentally determined relative changes of the lattice parameter a and of the film thickness L the modification of vacancy concentration and residual strain was derived as a function of annealing time at 130 deg. C. The results indicate that relaxation of strain resulting from compressive stress is accompanied by the creation of vacancies at the free film surface. This proves experimentally the postulated dominant role of vacancies for stress relaxation in thin metal films close to room temperature.

  10. Stiffness and strength of oxygen-functionalized graphene with vacancies

    SciTech Connect

    Zandiatashbar, A.; Ban, E.; Picu, R. C.

    2014-11-14

    The 2D elastic modulus (E{sup 2D}) and strength (σ{sup 2D}) of defective graphene sheets containing vacancies, epoxide, and hydroxyl functional groups are evaluated at 300 K by atomistic simulations. The fraction of vacancies is controlled in the range 0% to 5%, while the density of functional groups corresponds to O:C ratios in the range 0% to 25%. In-plane modulus and strength diagrams as functions of vacancy and functional group densities are generated using models with a single type of defect and with combinations of two types of defects (vacancies and functional groups). It is observed that in models containing only vacancies, the rate at which strength decreases with increasing the concentration of defects is largest, followed by models containing only epoxide groups and those with only hydroxyl groups. The effect on modulus of vacancies and epoxides present alone in the model is similar, and much stronger than that of hydroxyl groups. When the concentration of defects is large, the combined effect of the functional groups and vacancies cannot be obtained as the superposition of individual effects of the two types of defects. The elastic modulus deteriorates faster (slower) than predicted by superposition in systems containing vacancies and hydroxyl groups (vacancies and epoxide groups)

  11. Molecular Dynamics Simulation of Cascade-Induced Ballistic Helium Resolutioning from Bubbles in Iron

    SciTech Connect

    Stoller, Roger E

    2013-01-01

    Molecular dynamics simulations have been used to assess the ability of atomic displacement cascades to eject helium from small bubbles in iron. This study of the ballistic resolutioning mechanism employed a recently-developed Fe-He interatomic potential in concert with an iron potential developed by Ackland and co-workers. The primary variables examined were: irradiation temperature (100 and 600K), cascade energy (5 and 20 keV), bubble radius (0.5 and 1.0 nm), and He-to-vacancy ratio in the bubble (0.25, 0.5 and 1.0). Systematic trends were observed for each of these variables. For example, ballistic resolutioning leads to a greater number of helium atoms being displaced from larger bubbles and from bubbles that have a higher He/vacancy ratio (bubble pressure). He resolutioning was reduced at 600K relative to 100K, and for 20 keV cascades relative to 5 keV cascades. Overall, the results indicate a modest level of He removal by ballistic resolutioning. The results can be used to provide guidance in selection of a resolution parameter that can be employed in cluster dynamics models to predict the bubble size distribution that evolves under irradiation.

  12. Graphene with vacancies: Supernumerary zero modes

    NASA Astrophysics Data System (ADS)

    Weik, Norman; Schindler, Johannes; Bera, Soumya; Solomon, Gemma C.; Evers, Ferdinand

    2016-08-01

    The density of states ϱ (E ) of graphene is investigated within the tight-binding (Hückel) approximation in the presence of vacancies. They introduce a nonvanishing density of zero modes nzm that act as midgap states, ϱ (E ) =nzmδ (E ) +smooth . As is well known, the actual number of zero modes per sample can, in principle, exceed the sublattice imbalance, Nzm≥|NA-NB| , where NA,NB denote the number of carbon atoms in each sublattice. In this paper, we establish a stronger relation that is valid in the thermodynamic limit and that involves the concentration of zero modes, nzm>|cA-cB| , where cA and cB denote the concentration of vacancies per sublattice; in particular, nzm is nonvanishing even in the case of balanced disorder, NA/NB=1 . Adopting terminology from benzoid graph theory, the excess modes associated with the current carrying backbone (percolation cluster) are called supernumerary. In the simplest cases, such modes can be associated with structural elements such as carbon atoms connected with a single bond, only. Our result suggests that the continuum limit of bipartite hopping models supports nontrivial "supernumerary" terms that escape the present continuum descriptions.

  13. Stochastic Flow Cascades

    NASA Astrophysics Data System (ADS)

    Eliazar, Iddo I.; Shlesinger, Michael F.

    2012-01-01

    We introduce and explore a Stochastic Flow Cascade (SFC) model: A general statistical model for the unidirectional flow through a tandem array of heterogeneous filters. Examples include the flow of: (i) liquid through heterogeneous porous layers; (ii) shocks through tandem shot noise systems; (iii) signals through tandem communication filters. The SFC model combines together the Langevin equation, convolution filters and moving averages, and Poissonian randomizations. A comprehensive analysis of the SFC model is carried out, yielding closed-form results. Lévy laws are shown to universally emerge from the SFC model, and characterize both heavy tailed retention times (Noah effect) and long-ranged correlations (Joseph effect).

  14. COMPACT CASCADE IMPACTS

    DOEpatents

    Lippmann, M.

    1964-04-01

    A cascade particle impactor capable of collecting particles and distributing them according to size is described. In addition the device is capable of collecting on a pair of slides a series of different samples so that less time is required for the changing of slides. Other features of the device are its compactness and its ruggedness making it useful under field conditions. Essentially the unit consists of a main body with a series of transverse jets discharging on a pair of parallel, spaced glass plates. The plates are capable of being moved incremental in steps to obtain the multiple samples. (AEC)

  15. Environmental Quality Assessment of Built Areas with High Vacancy

    NASA Astrophysics Data System (ADS)

    Jiang, Y.; Yuan, Y.; Neale, A. C.

    2015-12-01

    Around the world, many urban areas are challenged by vacant and abandoned residential and business property. High vacancy areas have often been associated with increasing public safety problems and declining property values and subsequent tax base. High vacancy can lead to visible signs of city decline and significant barriers to the revitalization of cities. Addressing the problem of vacancy requires knowledge of vacancy patterns and their possible contributing factors. In this study, we evaluated the ten year (2005-2015) urban environmental changes for some high vacancy areas. Social and economic variables derived from U.S. census data such as non-white population, employment rate, housing price, and environmental variables derived from National Land Cover Data such as land cover and impervious area, were used as the basis for analysis. Correlation analysis and principle components analysis were performed at the Census Block Group level. Three components were identified and interpreted as economic status, urbanness, and greenness. A synthetic Urban Environmental Quality (UEQ) index was developed by integrating the three principle components according to their weights. Comparisons of the UEQ indices between the 2005 and 2015 in the increasingly high vacancy area provided useful information for investigating the possible associations between social, economic, and environmental factors, and the vacancy status. This study could provide useful information for understanding the complex issues leading to vacancy and facilitating future rehabilitation of vacant urban area.

  16. Quantum dot cascade laser

    PubMed Central

    2014-01-01

    We demonstrated an unambiguous quantum dot cascade laser based on InGaAs/GaAs/InAs/InAlAs heterostructure by making use of self-assembled quantum dots in the Stranski-Krastanow growth mode and two-step strain compensation active region design. The prototype generates stimulated emission at λ ~ 6.15 μm and a broad electroluminescence band with full width at half maximum over 3 μm. The characteristic temperature for the threshold current density within the temperature range of 82 to 162 K is up to 400 K. Moreover, our materials show the strong perpendicular mid-infrared response at about 1,900 cm-1. These results are very promising for extending the present laser concept to terahertz quantum cascade laser, which would lead to room temperature operation. PACS 42.55.Px; 78.55.Cr; 78.67.Hc PMID:24666965

  17. Energy Cascades in MHD

    NASA Astrophysics Data System (ADS)

    Alexakis, A.

    2009-04-01

    Most astrophysical and planetary systems e.g., solar convection and stellar winds, are in a turbulent state and coupled to magnetic fields. Understanding and quantifying the statistical properties of magneto-hydro-dynamic (MHD) turbulence is crucial to explain the involved physical processes. Although the phenomenological theory of hydro-dynamic (HD) turbulence has been verified up to small corrections, a similar statement cannot be made for MHD turbulence. Since the phenomenological description of Hydrodynamic turbulence by Kolmogorov in 1941 there have been many attempts to derive a similar description for turbulence in conducting fluids (i.e Magneto-Hydrodynamic turbulence). However such a description is going to be based inevitably on strong assumptions (typically borrowed from hydrodynamics) that do not however necessarily apply to the MHD case. In this talk I will discuss some of the properties and differences of the energy and helicity cascades in turbulent MHD and HD flows. The investigation is going to be based on the analysis of direct numerical simulations. The cascades in MHD turbulence appear to be a more non-local process (in scale space) than in Hydrodynamics. Some implications of these results to turbulent modeling will be discussed

  18. Visible-light-accelerated oxygen vacancy migration in strontium titanate

    PubMed Central

    Li, Y.; Lei, Y.; Shen, B. G.; Sun, J. R.

    2015-01-01

    Strontium titanate is a model transition metal oxide that exhibits versatile properties of special interest for both fundamental and applied researches. There is evidence that most of the attractive properties of SrTiO3 are closely associated with oxygen vacancies. Tuning the kinetics of oxygen vacancies is then highly desired. Here we reported on a dramatic tuning of the electro-migration of oxygen vacancies by visible light illumination. It is found that, through depressing activation energy for vacancy diffusion, light illumination remarkably accelerates oxygen vacancies even at room temperature. This effect provides a feasible approach towards the modulation of the anionic processes. The principle proved here can be extended to other perovskite oxides, finding a wide application in oxide electronics. PMID:26420376

  19. Size-dependent concentrations of thermal vacancies in solid films.

    PubMed

    Gao, Panpan; Wu, Quan; Li, Xi; Ma, Hongxin; Zhang, Hao; Volinsky, Alex A; Qiao, Lijie; Su, Yanjing

    2016-08-10

    Solid films are considered as typical model systems to study size effects on thermal vacancy concentration in nanomaterials. By combining the generalized Young-Laplace equation with the chemical potential of vacancies, a strict size-dependent thermodynamic model of vacancies, which includes the surface intrinsic elastic parameters of the eigenstress, Young's modulus and the geometric size of the solid films, was established. The vacancy concentration changes in the film with respect to the bulk value, depending on the geometric size and surface stress sign of the solid films. Atomistic simulations of Au and Pt films verified the developed thermodynamic model. These results provide physical insights into the size-dependent thermal vacancy concentration in nanomaterials.

  20. Planar Vacancies in Sn1-xBixTe Nanoribbons.

    PubMed

    Zou, Yi-Chao; Chen, Zhi-Gang; Kong, Fantai; Lin, Jing; Drennan, John; Cho, Kyeongjae; Wang, Zhongchang; Zou, Jin

    2016-05-24

    Vacancy engineering is a crucial approach to manipulate physical properties of semiconductors. Here, we demonstrate that planar vacancies are formed in Sn1-xBixTe nanoribbons by using Bi dopants via a facile chemical vapor deposition. Through combination of sub-angstrom-resolution imaging and density functional theory calculations, these planar vacancies are found to be associated with Bi segregations, which significantly lower their formation energies. The planar vacancies exhibit polymorphic structures with local variations in the lattice relaxation level, determined by their proximity to the nanoribbon surface. Such polymorphic planar vacancies, in conjunction with Bi dopants, trigger distinct localized electronic states, offering platforms for device applications of ternary chalcogenide materials. PMID:27116636

  1. Size-dependent concentrations of thermal vacancies in solid films.

    PubMed

    Gao, Panpan; Wu, Quan; Li, Xi; Ma, Hongxin; Zhang, Hao; Volinsky, Alex A; Qiao, Lijie; Su, Yanjing

    2016-08-10

    Solid films are considered as typical model systems to study size effects on thermal vacancy concentration in nanomaterials. By combining the generalized Young-Laplace equation with the chemical potential of vacancies, a strict size-dependent thermodynamic model of vacancies, which includes the surface intrinsic elastic parameters of the eigenstress, Young's modulus and the geometric size of the solid films, was established. The vacancy concentration changes in the film with respect to the bulk value, depending on the geometric size and surface stress sign of the solid films. Atomistic simulations of Au and Pt films verified the developed thermodynamic model. These results provide physical insights into the size-dependent thermal vacancy concentration in nanomaterials. PMID:27476928

  2. Total energies in Se. II. Vacancy in the crystal

    NASA Astrophysics Data System (ADS)

    Vanderbilt, David; Joannopoulos, J. D.

    1983-05-01

    Ab initio total-energy calculations are used to determine theoretically the structural configuration of the vacancy in trigonal Se. The method consists of calculating the forces, as well as the total energies, within the local-density and frozen-core approximations, for a superlattice structure containing a vacancy. In this way, relaxations at the vacancy can be fully taken into account, including a possible self-healing of the vacancy. A slightly relaxed symmetric version of the ideal vacancy is the lowest-energy structure found; neither asymmetric relaxation nor valence alternation appears to occur. A simple Hubbard Hamiltonian is used to analyze the spin configuration of the lowest-energy structure.

  3. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

    NASA Astrophysics Data System (ADS)

    Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E.

    2015-10-01

    We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (∼0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential. The Gao-Weber potential appears to give a more realistic description of cascade dynamics in SiC, but still has some shortcomings when the defect migration barriers are compared to the ab initio results.

  4. Cascade Distillation System Development

    NASA Technical Reports Server (NTRS)

    Callahan, Michael R.; Sargushingh, Miriam; Shull, Sarah

    2014-01-01

    NASA's Advanced Exploration Systems (AES) Life Support System (LSS) Project is chartered with de-veloping advanced life support systems that will ena-ble NASA human exploration beyond low Earth orbit (LEO). The goal of AES is to increase the affordabil-ity of long-duration life support missions, and to re-duce the risk associated with integrating and infusing new enabling technologies required to ensure mission success. Because of the robust nature of distillation systems, the AES LSS Project is pursuing develop-ment of the Cascade Distillation Subsystem (CDS) as part of its technology portfolio. Currently, the system is being developed into a flight forward Generation 2.0 design.

  5. Cascaded radiation pressure acceleration

    SciTech Connect

    Pei, Zhikun; Shen, Baifei E-mail: zhxm@siom.ac.cn; Zhang, Xiaomei E-mail: zhxm@siom.ac.cn; Wang, Wenpeng; Zhang, Lingang; Yi, Longqing; Shi, Yin; Xu, Zhizhan

    2015-07-15

    A cascaded radiation-pressure acceleration scheme is proposed. When an energetic proton beam is injected into an electrostatic field moving at light speed in a foil accelerated by light pressure, protons can be re-accelerated to much higher energy. An initial 3-GeV proton beam can be re-accelerated to 7 GeV while its energy spread is narrowed significantly, indicating a 4-GeV energy gain for one acceleration stage, as shown in one-dimensional simulations and analytical results. The validity of the method is further confirmed by two-dimensional simulations. This scheme provides a way to scale proton energy at the GeV level linearly with laser energy and is promising to obtain proton bunches at tens of gigaelectron-volts.

  6. Interband cascade lasers

    NASA Astrophysics Data System (ADS)

    Vurgaftman, I.; Weih, R.; Kamp, M.; Meyer, J. R.; Canedy, C. L.; Kim, C. S.; Kim, M.; Bewley, W. W.; Merritt, C. D.; Abell, J.; Höfling, S.

    2015-04-01

    We review the current status of interband cascade lasers (ICLs) emitting in the midwave infrared (IR). The ICL may be considered the hybrid of a conventional diode laser that generates photons via electron-hole recombination, and an intersubband-based quantum cascade laser (QCL) that stacks multiple stages for enhanced current efficiency. Following a brief historical overview, we discuss theoretical aspects of the active region and core designs, growth by molecular beam epitaxy, and the processing of broad-area, narrow-ridge, and distributed feedback (DFB) devices. We then review the experimental performance of pulsed broad area ICLs, as well as the continuous-wave (cw) characteristics of narrow ridges having good beam quality and DFBs producing output in a single spectral mode. Because the threshold drive powers are far lower than those of QCLs throughout the λ = 3-6 µm spectral band, ICLs are increasingly viewed as the laser of choice for mid-IR laser spectroscopy applications that do not require high output power but need to be hand-portable and/or battery operated. Demonstrated ICL performance characteristics to date include threshold current densities as low as 106 A cm-2 at room temperature (RT), cw threshold drive powers as low as 29 mW at RT, maximum cw operating temperatures as high as 118 °C, maximum cw output powers exceeding 400 mW at RT, maximum cw wallplug efficiencies as high as 18% at RT, maximum cw single-mode output powers as high as 55 mW at RT, and single-mode output at λ = 5.2 µm with a cw drive power of only 138 mW at RT.

  7. Vacancy-controlled ultrastable nanoclusters in nanostructured ferritic alloys

    PubMed Central

    Zhang, Z. W.; Yao, L.; Wang, X.-L.; Miller, M. K.

    2015-01-01

    A new class of advanced structural materials, based on the Fe-O-vacancy system, has exceptional resistance to high-temperature creep and excellent tolerance to extremely high-dose radiation. Although these remarkable improvements in properties compared to steels are known to be associated with the Y-Ti-O-enriched nanoclusters, the roles of vacancies in facilitating the nucleation of nanoclusters are a long-standing puzzle, due to the experimental difficulties in characterizing vacancies, particularly in-situ while the nanoclusters are forming. Here we report an experiment study that provides the compelling evidence for the presence of significant concentrations of vacancies in Y-Ti-O-enriched nanoclusters in a nanostructured ferritic alloy using a combination of state-of-the-art atom-probe tomography and in situ small angle neutron scattering. The nucleation of nanoclusters starts from the O-enriched solute clustering with vacancy mediation. The nanoclusters grow with an extremely low growth rate through attraction of vacancies and O:vacancy pairs, leading to the unusual stability of the nanoclusters. PMID:26023747

  8. Vacancy-controlled ultrastable nanoclusters in nanostructured ferritic alloys

    SciTech Connect

    Zhang, Z. W.; Yao, L.; Wang, X. -L.; Miller, M. K.

    2015-05-29

    A new class of advanced structural materials, based on the Fe-O-vacancy system, has exceptional resistance to high-temperature creep and excellent tolerance to extremely high-dose radiation. Although these remarkable improvements in properties compared to steels are known to be associated with the Y-Ti-O-enriched nanoclusters, the roles of vacancies in facilitating the nucleation of nanoclusters are a long-standing puzzle, due to the experimental difficulties in characterizing vacancies, particularly in-situ while the nanoclusters are forming. We report an experiment study that provides the compelling evidence for the presence of significant concentrations of vacancies in Y-Ti-O-enriched nanoclusters in a nanostructured ferritic alloy using a combination of state-of-the-art atom-probe tomography and in situ small angle neutron scattering. The nucleation of nanoclusters starts from the O-enriched solute clustering with vacancy mediation. The nanoclusters grow with an extremely low growth rate through attraction of vacancies and O:vacancy pairs, leading to the unusual stability of the nanoclusters.

  9. Vacancy-controlled ultrastable nanoclusters in nanostructured ferritic alloys

    DOE PAGES

    Zhang, Z. W.; Yao, L.; Wang, X. -L.; Miller, M. K.

    2015-05-29

    A new class of advanced structural materials, based on the Fe-O-vacancy system, has exceptional resistance to high-temperature creep and excellent tolerance to extremely high-dose radiation. Although these remarkable improvements in properties compared to steels are known to be associated with the Y-Ti-O-enriched nanoclusters, the roles of vacancies in facilitating the nucleation of nanoclusters are a long-standing puzzle, due to the experimental difficulties in characterizing vacancies, particularly in-situ while the nanoclusters are forming. We report an experiment study that provides the compelling evidence for the presence of significant concentrations of vacancies in Y-Ti-O-enriched nanoclusters in a nanostructured ferritic alloy using amore » combination of state-of-the-art atom-probe tomography and in situ small angle neutron scattering. The nucleation of nanoclusters starts from the O-enriched solute clustering with vacancy mediation. The nanoclusters grow with an extremely low growth rate through attraction of vacancies and O:vacancy pairs, leading to the unusual stability of the nanoclusters.« less

  10. Parameters of vacancies' formation in the carbon-subgroup crystals

    SciTech Connect

    Magomedov, M. N.

    2008-10-15

    The parameters of formation of vacancies in crystals of elements of the carbon subgroup (C{sub diam}, Si, Ge, {alpha}-Sn, Pb) are calculated. The method used takes into account both quantum effects at low temperatures and delocalization of atoms at higher temperatures. It is shown that consideration of atom delocalization brings about an increase in the values of enthalpy and entropy and the volume of the vacancy formation. At low temperatures, the parameters of vacancy formation depend heavily on temperature, with the entropy of vacancy formation becoming negative. In the region of high temperatures, good agreement was obtained with both experimental data and theoretical estimates reported in other publications. The dependence of vacancy-related parameters on temperature in the course of isobaric heating of diamond in the range from 100 to 4500 K is studied. The limits of applicability of the Arrhenius equation with temperature-independent energy of activation process are discussed. It is shown that there is validity of the 'compensation rule' (correlation between the entropy and enthalpy of vacancy formation) and of the correlation between the volume and entropy of the vacancy formation within the entire studied temperature range.

  11. Coulomb charging energy of vacancy-induced states in graphene

    NASA Astrophysics Data System (ADS)

    Miranda, V. G.; Dias da Silva, Luis G. G. V.; Lewenkopf, C. H.

    2016-08-01

    Vacancies in graphene have been proposed to give rise to π -like magnetism in carbon materials, a conjecture which has been supported by recent experimental evidence. A key element in this "vacancy magnetism" is the formation of magnetic moments in vacancy-induced electronic states. In this work we compute the charging energy U of a single-vacancy-generated localized state for bulk graphene and graphene ribbons. We use a tight-binding model to calculate the dependency of the charging energy U on the amplitudes of the localized wave function on the graphene lattice sites. We show that for bulk graphene U scales with the system size L as (lnL) -2, confirming the predictions in the literature, based on heuristic arguments. In contrast, we find that for realistic system sizes U is of the order of eV, a value that is orders of magnitude higher than the previously reported estimates. Finally, when edges are considered, we show that U is very sensitive to the vacancy position with respect to the graphene flake boundaries. In the case of armchair nanoribbons, we find a strong enhancement of U in certain vacancy positions as compared to the value for vacancies in bulk graphene.

  12. DISPLACEMENT CASCADE SIMULATION IN TUNGSTEN UP TO 200 KEV OF DAMAGE ENERGY AT 300, 1025, AND 2050 K

    SciTech Connect

    Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-09-22

    We generated molecular dynamics database of primary defects that adequately covers the range of tungsten recoil energy imparted by 14-MeV neutrons. During this semi annual period, cascades at 150 and 200 keV at 300 and 1025 K were simulated. Overall, we included damage energy up to 200 keV at 300 and 1025 K, and up to 100 keV at 2050 K. We report the number of surviving Frenkel pairs (NF) and the size distribution of defect clusters. The slope of the NF curve versus cascade damage energy (EMD), on a log-log scale, changes at a transition energy (μ). For EMD > μ, the cascade forms interconnected damage regions that facilitate the formation of large clusters of defects. At 300 K and EMD = 200 keV, the largest size of interstitial cluster and vacancy cluster is 266 and 335, respectively. Similarly, at 1025 K and EMD = 200 keV, the largest size of interstitial cluster and vacancy cluster is 296 and 338, respectively. At 2050 K, large interstitial clusters also routinely form, but practically no large vacancy clusters do

  13. Cascade Mtns. Oregon

    NASA Technical Reports Server (NTRS)

    2002-01-01

    The ground near one of the long-dormant Three Sisters volcanoes in the Cascade Mountains of west-central Oregon has risen approximately 10centimeters in a 10-by-20-km parcel since 1996, meaning that magma or underground lava is slowly flowing into the area, according to a research team from the U.S. Geological Survey. The Three Sisters area -- which contains five volcanoes -- is only about 170 miles from Mount St. Helens, which erupted in 1980. Both are part of the Cascades Range, a line of 27volcanoes stretching from British Columbia in Canada to northern California. This perspective view was created by draping a simulated natural color ASTER image over digital topography from the U.S. Geological Survey National Elevation Dataset.

    This image was acquired on May 28, 2000 by the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) on NASA's Terra satellite. With its 14 spectral bands from the visible to the thermal infrared wavelength region, and its high spatial resolution of 15 to 90 meters (about 50 to 300 feet), ASTER will image Earth for the next 6 years to map and monitor the changing surface of our planet.

    ASTER is one of five Earth-observing instruments launched December 18,1999, on NASA's Terra satellite. The instrument was built by Japan's Ministry of Economy, Trade and Industry. A joint U.S./Japan science team is responsible for validation and calibration of the instrument and the data products. Dr. Anne Kahle at NASA's Jet Propulsion Laboratory, Pasadena, California, is the U.S. Science team leader; Bjorn Eng of JPL is the project manager. ASTER is the only high resolution imaging sensor on Terra. The Terra mission is part of NASA's Earth Science Enterprise, along-term research and technology program designed to examine Earth's land, oceans, atmosphere, ice and life as a total integrated system.

    The broad spectral coverage and high spectral resolution of ASTER will provide scientists in numerous disciplines with critical

  14. Spatial Configuration of Atoms with High-Energy Atomic Displacement Cascade in α-Fe

    NASA Astrophysics Data System (ADS)

    Wang, Wei-Lu; Wu, Xuebang; Liu, Wei; Fang, Q. F.; Liu, C. S.; Huang, Qun-Ying; Wu, Y. C.

    2012-11-01

    Molecular dynamics simulations were performed to study the primary damage formation in α-Fe through collision cascades with a cascade energy of up to 100 keV. The pair analysis technique was introduced to characterize the spatial local structure distributions of atoms. The damaged microstructural unit characteristics of the body-centered cubic (bcc) crystal structure, as well as the number of point defects, followed a similar trend. Furthermore, the damaged atoms exist mostly in the microstructural characteristics of icosahedral and short-range ordering in amorphous states during and at the end of cascades. Most local spatial structures of the damaged atoms can be divided into two groups based on their corresponding non-characteristic index-pair change trends with time. The curves of the first group coincided with the vacancy (V) that exhibited one peak, whereas the curves of the second group exhibiting two peaks corresponded to the self-interstitial atoms (SIA). The maximum distance at which defects could interact with each other in space was the fifth nearest-neighbor distance of the atoms of perfect lattices in the bcc lattice. The number of local structural units of the damaged atoms that were connected with a single point defect (either V or SIA) continued to increase with increasing cascade energy by the end of the simulation. By contrast, the number of units that were connected with both V and SIA decreased. These results may help us understand the spatial configuration of atoms in the course of collision cascades.

  15. Terahertz quantum cascade VECSEL

    NASA Astrophysics Data System (ADS)

    Xu, Luyao; Curwen, Christopher A.; Hon, Philip W. C.; Itoh, Tatsuo; Williams, Benjamin S.

    2016-03-01

    Vertical-external-cavity surface-emitting lasers (VECSELs) have been successfully used in the visible and near-infrared to achieve high output power with excellent Gaussian beam quality. However, the concept of VECSEL has been impossible to implement for quantum-cascade (QC) lasers due to the "intersubband selection rule". We have recently demonstrated the first VECSEL in the terahertz range. The enabling component for the QC-VECSEL is an amplifying metasurface reflector composed of a sparse array of metallic sub-cavities, which allows the normally incident radiation to interact with the electrically pumped QC gain medium. In this work, we presented multiple design variations based on the first demonstrated THz QC-VECSEL, regarding the lasing frequencies, the output coupler and the intra-cavity aperture. Our work on THz QC-VECSEL initiates a new approach towards achieving scalable output power in combination with a diffraction-limited beam pattern for THz QC-lasers. The design variations presented in this work further demonstrate the practicality and potential of VECSEL approach to make ideal terahertz QC-laser sources.

  16. Cascading Effects Following Intervention

    PubMed Central

    Patterson, Gerald R.; Forgatch, Marion S.; DeGarmo, David S.

    2010-01-01

    Four different sources for cascade effects were examined using 9-year process and outcome data from a randomized controlled trial (RCT) of a preventive intervention using Parent Management Training – Oregon Model (PMTO™). The social interaction learning (SIL) model of child antisocial behavior serves as one basis for predicting change. A second source addresses the issue of comorbid relationships among clinical diagnoses. The third source, collateral changes, describes events in which changes in one family member correlate with changes in another. The fourth component is based on the long-term effects of reducing coercion and increasing positive interpersonal processes within the family. New findings from the 9-year follow-up show that mothers experienced benefits as measured by standard of living (i.e., income, occupation, education, and financial stress) and frequency of police arrests. It is assumed that PMTO reduces the level of coercion, which sets the stage for a massive increase in positive social interaction. In effect, PMTO alters the family environment and thereby opens doors to healthy new social environments. PMID:20883592

  17. Cascading effects following intervention.

    PubMed

    Patterson, Gerald R; Forgatch, Marion S; Degarmo, David S

    2010-11-01

    Four different sources for cascade effects were examined using 9-year process and outcome data from a randomized controlled trial of a preventive intervention using the Parent Management Training-Oregon Model (PMTO™). The social interaction learning model of child antisocial behavior serves as one basis for predicting change. A second source addresses the issue of comorbid relationships among clinical diagnoses. The third source, collateral changes, describes events in which changes in one family member correlate with changes in another. The fourth component is based on the long-term effects of reducing coercion and increasing positive interpersonal processes within the family. New findings from the 9-year follow-up show that mothers experienced benefits as measured by standard of living (i.e., income, occupation, education, and financial stress) and frequency of police arrests. It is assumed that PMTO reduces the level of coercion, which sets the stage for a massive increase in positive social interaction. In effect, PMTO alters the family environment and thereby opens doors to healthy new social environments. PMID:20883592

  18. 24 CFR 891.790 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... vacancy payments for assisted units. (a) General. Vacancy payments under the PAC will not be made unless... leased as of the effective date of the PAC, the Borrower is entitled to vacancy payments in the amount of... violating the lease, the PAC, or any applicable law; (2) Notified HUD of the vacancy or prospective...

  19. 24 CFR 891.790 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... vacancy payments for assisted units. (a) General. Vacancy payments under the PAC will not be made unless... leased as of the effective date of the PAC, the Borrower is entitled to vacancy payments in the amount of... violating the lease, the PAC, or any applicable law; (2) Notified HUD of the vacancy or prospective...

  20. Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J.; Heinisch, Howard L.; Wirth, Brian D.; Kurtz, Richard J.

    2015-07-01

    Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty-one data points of primary knock-on atom (PKA) energies ranging from 100 eV (sub-threshold energy) to 100 keV (∼780 × Ed , where Ed = 128 eV is the average displacement threshold energy) have been completed at 300 K, 1025 K and 2050 K. Within this range of PKA energies, two regimes of power-law energy-dependence of the defect production are observed. A distinct power-law exponent characterizes the number of Frenkel pairs produced within each regime. The two regimes intersect at a transition energy which occurs at approximately 250 × Ed . The transition energy also marks the onset of the formation of large self-interstitial atom (SIA) clusters (size 14 or more). The observed defect clustering behavior is asymmetric, with SIA clustering increasing with temperature, while the vacancy clustering decreases. This asymmetry increases with temperature such that at 2050 K (∼0.5Tm) practically no large vacancy clusters are formed, meanwhile large SIA clusters appear in all simulations. The implication of such asymmetry on the long-term defect survival and damage accumulation is discussed. In addition, <1 0 0>{1 1 0} SIA loops are observed to form directly in the highest energy cascades, while vacancy <1 0 0> loops are observed to form at the lowest temperature and highest PKA energies, although the appearance of both the vacancy and SIA loops with Burgers vector of <1 0 0> type is relatively rare.

  1. Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

    SciTech Connect

    Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J.; Heinisch, Howard L.; Wirth, Brian D.; Kurtz, Richard J.

    2015-07-01

    Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty-one data points of primary knock-on atom (PKA) energies ranging from 100 eV (sub-threshold energy) to 100 keV (~780×Ed, where Ed = 128 eV is the average displacement threshold energy) have been completed at 300 K, 1025 K and 2050 K. Within this range of PKA energies, two regimes of power-law energy-dependence of the defect production are observed. A distinct power-law exponent characterizes the number of Frenkel pairs produced within each regime. The two regimes intersect at a transition energy which occurs at approximately 250×Ed. The transition energy also marks the onset of the formation of large self-interstitial atom (SIA) clusters (size 14 or more). The observed defect clustering behavior is asymmetric, with SIA clustering increasing with temperature, while the vacancy clustering decreases. This asymmetry increases with temperature such that at 2050 K (~0.5Tm) practically no large vacancy clusters are formed, meanwhile large SIA clusters appear in all simulations. The implication of such asymmetry on the long-term defect survival and damage accumulation is discussed. In addition, <100> {110} SIA loops are observed to form directly in the highest energy cascades, while vacancy <100> loops are observed to form at the lowest temperature and highest PKA energies, although the appearance of both the vacancy and SIA loops with Burgers vector of <100> type is relatively rare.

  2. 78 FR 42945 - Health Information Technology Policy Committee Vacancy

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-18

    ... OFFICE Health Information Technology Policy Committee Vacancy AGENCY: Government Accountability Office... Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy Committee (Health IT.... ARRA requires that one member have expertise in health information privacy and security. Due to...

  3. 76 FR 33773 - Navigation Safety Advisory Council; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-06-09

    ... SECURITY Coast Guard Navigation Safety Advisory Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation... the Road, navigation regulations and equipment, routing measures, marine information, diving...

  4. Studying oxygen vacancies in ceramics by perturbed angular correlation spectroscopy

    SciTech Connect

    Su, Han-Tzong; Wang, Ruiping; Fuchs, H.; Gardner, J.A. . Dept. of Physics); Evenson, W.E. . Dept. of Physics); Sommers, J.A. )

    1990-01-01

    Perturbed angular correlation measurements in tetragonal and cubic zirconia and in ceria are described. A physically reasonable and self-consistent interpretation of these data implies that oxygen vacancies are trapped at a second neighbor position by Cd in tetragonal zirconia and by In in ceria. For Cd in tetragonal zirconia, the vacancy trap energy is found to be 0.44 eV, and the energy barrier between adjacent trap sites is approximately 0.8 eV. The activation energy of an oxygen vacancy hopping between trap sites around {sup 111}Cd in ceria is found to be 0.55 eV. The activation energy for oxygen vacancy hopping in cubic zirconia, as detected by {sup 181}Ta PAC, is about 1.0 eV and independent of the Y concentration. 12 refs., 4 figs.

  5. 78 FR 18618 - National Offshore Safety Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-03-27

    ... offshore drilling; (c) One member representing companies, organizations, enterprises or similar entities... SECURITY Coast Guard National Offshore Safety Advisory Committee; Vacancies AGENCY: United States Coast... Offshore Safety Advisory Committee (NOSAC). NOSAC advises the Secretary of the Department of...

  6. 76 FR 39410 - National Offshore Safety Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-07-06

    ... specializing in offshore drilling; and, (e) One member representing companies engaged in production of... SECURITY Coast Guard National Offshore Safety Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... National Offshore Safety Advisory Committee. This Committee advises the Secretary of Department of...

  7. 76 FR 11503 - National Offshore Safety Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-03-02

    ... environmental interests; and, (e) One person representing enterprises specializing in offshore drilling. To be... SECURITY Coast Guard National Offshore Safety Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... National Offshore Safety Advisory Committee. This Committee advises the Coast Guard on matters...

  8. Strain engineering of magnetic state in vacancy-doped phosphorene

    NASA Astrophysics Data System (ADS)

    Ren, Jie; Zhang, Chunxiao; Li, Jin; Guo, Zhixin; Xiao, Huaping; Zhong, Jianxin

    2016-09-01

    Inducing and manipulating the magnetism in two-dimensional materials play an important role for the development of the next-generation spintronics. In this letter, the effects of the biaxial strain on magnetic properties of vacancy-doped phosphorene are investigated using first-principles calculation. We find although only SV956 doping induces magnetism for unstrained phosphorene, the biaxial strain induces nonzero magnetic moment for SV5566 and DVa doped phosphorene. The biaxial strain also modulates the magnetic state for SV956, SV5566 and DVa doped phosphorene. The local magnetic moment derives from the spin polarization of the dangling bonds near the vacancy. The biaxial strain influences the local bonding configuration near the vacancy which determines the presence of dangling bonds, and then modulates the magnetic state. Our findings promise the synergistic effect of strain engineering and vacancy decoration is an effective method for the operation of phosphorene-based spintronic devices.

  9. 77 FR 27774 - Health Information Technology Policy Committee Vacancy

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-05-11

    ... OFFICE Health Information Technology Policy Committee Vacancy AGENCY: Government Accountability Office... Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy Committee (Health IT Policy Committee) and gave the Comptroller General responsibility for appointing 13 of its 20...

  10. Enzymatically Controlled Vacancies in Nanoparticle Crystals.

    PubMed

    Barnaby, Stacey N; Ross, Michael B; Thaner, Ryan V; Lee, Byeongdu; Schatz, George C; Mirkin, Chad A

    2016-08-10

    In atomic systems, the mixing of metals results in distinct phase behavior that depends on the identity and bonding characteristics of the atoms. In nanoscale systems, the use of oligonucleotides as programmable "bonds" that link nanoparticle "atoms" into superlattices allows for the decoupling of atom identity and bonding. While much research in atomic systems is dedicated to understanding different phase behavior of mixed metals, it is not well understood on the nanoscale how changes in the nanoscale "bond" affect the phase behavior of nanoparticle crystals. In this work, the identity of the atom is kept the same, but the chemical nature of the bond is altered, which is not possible in atomic systems, through the use of DNA and RNA bonding elements. These building blocks assemble into single crystal nanoparticle superlattices with mixed DNA and RNA bonding elements throughout. The nanoparticle crystals can be dynamically changed through the selective and enzymatic hydrolysis of the RNA bonding elements, resulting in superlattices that retain their crystalline structure and habit, while incorporating up to 35% random vacancies generated from the nanoparticles removed. Therefore, the bonding elements of nanoparticle crystals can be enzymatically and selectively addressed without affecting the nature of the atom.

  11. Molecular dynamics simulations of displacement cascades in GaAs.

    SciTech Connect

    Foiles, Stephen Martin

    2010-04-01

    The quantification of the production of primary defects via displacement cascades is an important ingredient in the prediction of the influence of radiation on the performance of electronic components in radiation environments. Molecular dynamics simulations of displacement cascades are performed for GaAs The interatomic interactions are described using a recently proposed Bond Order Potential, and a simple model of electronic stopping is incorporated. The production of point defects is quantified as a function of recoil energy and recoil species. Correlations in the point defects are examined. There are a large number of anti-site defects nearest-neighbor pairs as well as di-vacancies and larger order vacancy clusters. Radiation damage and ion implantation in materials have been studied via molecular dynamics for many years. A significant challenge in these simulations is the detailed identification and quantification of the primary defect production. For the present case of a compound semiconductor, GaAs, there are a larger number of possible point defects compared to elemental materials; two types of vacancies, two types of interstitials and antisite defects. This is further complicated by the fact that, in addition to the formation of point defects, amorphous zones may also be created. The goal of the current work is to quantify the production of primary defects in GaAs due to radiation exposures. This information will be used as part of an effort to predict the influence of radiation environments on the performance of electronic components and circuits. The data provide the initial state for continuum-level analysis of the temporal evolution of defect populations. For this initial state, it is important to know both the number of the various point defects that may be produced as well as the initial spatial correlations between the primary defects. The molecular dynamics simulations employ a recently developed Bond Order Potential (BOP) for GaAs. The analysis

  12. Cascade redox flow battery systems

    SciTech Connect

    Horne, Craig R.; Kinoshita, Kim; Hickey, Darren B.; Sha, Jay E.; Bose, Deepak

    2014-07-22

    A reduction/oxidation ("redox") flow battery system includes a series of electrochemical cells arranged in a cascade, whereby liquid electrolyte reacts in a first electrochemical cell (or group of cells) before being directed into a second cell (or group of cells) where it reacts before being directed to subsequent cells. The cascade includes 2 to n stages, each stage having one or more electrochemical cells. During a charge reaction, electrolyte entering a first stage will have a lower state-of-charge than electrolyte entering the nth stage. In some embodiments, cell components and/or characteristics may be configured based on a state-of-charge of electrolytes expected at each cascade stage. Such engineered cascades provide redox flow battery systems with higher energy efficiency over a broader range of current density than prior art arrangements.

  13. Cascading gravity is ghost free

    SciTech Connect

    Rham, Claudia de; Khoury, Justin; Tolley, Andrew J.

    2010-06-15

    We perform a full perturbative stability analysis of the 6D cascading gravity model in the presence of 3-brane tension. We demonstrate that for sufficiently large tension on the (flat) 3-brane, there are no ghosts at the perturbative level, consistent with results that had previously only been obtained in a specific 5D decoupling limit. These results establish the cascading gravity framework as a consistent infrared modification of gravity.

  14. Stochastic background of atmospheric cascades

    SciTech Connect

    Wilk, G. ); Wlodarczyk, Z. )

    1993-06-15

    Fluctuations in the atmospheric cascades developing during the propagation of very high energy cosmic rays through the atmosphere are investigated using stochastic branching model of pure birth process with immigration. In particular, we show that the multiplicity distributions of secondaries emerging from gamma families are much narrower than those resulting from hadronic families. We argue that the strong intermittent like behaviour found recently in atmospheric families results from the fluctuations in the cascades themselves and are insensitive to the details of elementary interactions.

  15. The cascade high productivity language

    NASA Technical Reports Server (NTRS)

    Callahan, David; Chamberlain, Branford L.; Zima, Hans P.

    2004-01-01

    This paper describes the design of Chapel, the Cascade High Productivity Language, which is being developed in the DARPA-funded HPCS project Cascade led by Cray Inc. Chapel pushes the state-of-the-art in languages for HEC system programming by focusing on productivity, in particular by combining the goal of highest possible object code performance with that of programmability offered by a high-level user interface.

  16. Effect of vacancy defects on generalized stacking fault energy of fcc metals.

    PubMed

    Asadi, Ebrahim; Zaeem, Mohsen Asle; Moitra, Amitava; Tschopp, Mark A

    2014-03-19

    Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF.

  17. First principle investigation of isolated vacancy in (111) diamond surface

    NASA Astrophysics Data System (ADS)

    Hu, Wenhao; Flatté, Michael

    As the simplest intrinsic defect, isolated vacancy has been studied intensively theoretically and experimentally in diamond's bulk phase. Nevertheless, its correspondence in surface phase still lacks people's attention. Nitrogen vacancy center has become the most ideal candidates for solid states computing due to its long coherence time at room temperature. Resembling NV center, the isolated vacancy on surface exhibits a similar ambient potential and the same 3-fold rotational symmetry due to the asymmetry of surface, which implies a similar character in them. In our work, the isolated vacancy in clean and hydrogen terminated (111) surface of diamond are investigated from first principle perspective. Full potential LAPW method implemented in WIEN2K is exploited under GGA approximation. To evaluated the surface effect, the defect depth from topmost layer to fifth subsurface are considered with different slab thickness. By checking the spin density distribution and electronic structure, the hydrogen vacancy in H-terminated surface exhibit a spin-1/2 center with a 0/-1 transition level located in the middle of band gap. The -1/-2 transition level of carbon vacancy in the subsurface approaches the 0/-1 transition level implying the potential stability of spin-1 center. The work was supported by an AFOSR MURI.

  18. Oxygen vacancies in LiAl O2 crystals

    NASA Astrophysics Data System (ADS)

    Holston, M. S.; Ferguson, I. P.; McClory, J. W.; Giles, N. C.; Halliburton, L. E.

    2015-10-01

    Singly ionized oxygen vacancies are produced in LiAl O2 crystals by direct displacement events during a neutron irradiation. These vacancies, with one trapped electron, are referred to as VO+ centers. They are identified and characterized using electron paramagnetic resonance (EPR) and optical absorption. The EPR spectrum from the VO+ centers is best monitored near 100 K with low microwave power. When the magnetic field is along the [001] direction, this spectrum has a g value of 2.0030 and well-resolved hyperfine interactions of 310 and 240 MHz with the two 27Al nuclei that are adjacent to the oxygen vacancy. A second EPR spectrum, also showing hyperfine interactions with two 27Al nuclei, is attributed to a metastable state of the VO+ center. An optical absorption band peaking near 238 nm is assigned to VO+ centers. Bleaching light from a Hg lamp converts a portion of the VO+ centers to VO0 centers (these latter centers are oxygen vacancies with two trapped electrons). The VO0 centers have an absorption band peaking near 272 nm, a photoluminescence band peaking near 416 nm, and a photoluminescence excitation band peaking near 277 nm. Besides the oxygen-vacancy EPR spectra, a holelike spectrum with a resolved, but smaller, hyperfine interaction with one 27Al nucleus is present in LiAl O2 after the neutron irradiation. This spectrum is tentatively assigned to doubly ionized aluminum vacancies.

  19. Stability and mobility of vacancy-H complexes in Al

    NASA Astrophysics Data System (ADS)

    Benediktsson, Magnús Þ.; Mýrdal, Kjartan K. G.; Maurya, Pramod; Pedersen, Andreas

    2013-09-01

    The effect of hydrogen loading on the stability and mobility of vacancy-H complexes in aluminum is determined by applying DFT and the minimum-mode-following method. The binding energy per H-atom within a complex is found to range from -0.36 eV/atom to -0.34 eV/atom for an occupancy of, respectively, a single and eight H-atoms. When eight H-atoms are neighboring the vacancy the total binding energy becomes -2.72 eV. However, already at a load level of two H-atoms the total binding energy reaches -0.70 eV, which fully compensates the vacancy creation energy. It is observed that for complexes with four or more H-atoms the vacancy gets pinned, as the diffusion barrier increases by a factor of two, reaching a value of 1.03 eV or more. The explanation for the increased energy barrier is that at the higher hydrogen load levels the system must traverse an energetically unfavorable configuration where two or more H-atoms are separated from the vacancy. As a possible consequence of the decreased mobility and increased stability, highly loaded vacancy-H complexes are likely to act as nucleation sites for extended defects.

  20. Slow relaxation of cascade-induced defects in Fe

    SciTech Connect

    Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E.; Xu, Haixuan

    2015-02-17

    On-the-fly kinetic Monte Carlo (KMC) simulations are performed to investigate slow relaxation of non-equilibrium systems. Point defects induced by 25 keV cascades in α -Fe are shown to lead to a characteristic time-evolution, described by the replenish and relax mechanism. Then, we produce an atomistically-based assessment of models proposed to explain the slow structural relaxation by focusing on the aggregation of 50 vacancies and 25 self-interstital atoms (SIA) in 10-lattice-parameter α-Fe boxes, two processes that are closely related to cascade annealing and exhibit similar time signature. Four atomistic effects explain the timescales involved in the evolution: defect concentration heterogeneities, concentration-enhanced mobility, cluster-size dependent bond energies and defect-induced pressure. In conclusion, these findings suggest that the two main classes of models to explain slow structural relaxation, the Eyring model and the Gibbs model, both play a role to limit the rate of relaxation of these simple point-defect systems.

  1. Cascade defect evolution processes: Comparison of atomistic methods

    NASA Astrophysics Data System (ADS)

    Xu, Haixuan; Stoller, Roger E.; Osetsky, Yury N.

    2013-11-01

    Determining defect evolution beyond the molecular dynamics (MD) time scale is critical to bridging the gap between atomistic simulations and experiments. The recently developed self-evolving atomistic kinetic Monte Carlo (SEAKMC) method provides new opportunities to simulate long-term defect evolution with MD-like fidelity to the atomistic processes involved. To demonstrate this capability, three examples are presented in which SEAKMC has been used to investigate the evolution of typical radiation-induced defects in bcc iron. Depending on the particular example, SEAKMC results are compared with those obtained using two other on-the-fly KMC techniques, object KMC, and MD. The three examples are: (1) evolution of a vacancy-rich region similar to the core of a displacement cascade, (2) the stability of recently reported interstitial clusters with a structure similar to the C15 Laves phase, and (3) long-term aging of atomic displacement cascade debris. In the various examples, the SEAKMC approach provides better agreement with MD simulations, highlights the importance of the underlying atomistic processes, and provides new information on long-term defect evolution in iron.

  2. Slow relaxation of cascade-induced defects in Fe

    NASA Astrophysics Data System (ADS)

    Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E.; Xu, Haixuan

    2015-02-01

    On-the-fly kinetic Monte Carlo simulations are performed to investigate slow relaxation of nonequilibrium systems. Point defects induced by 25 keV cascades in α -Fe are shown to lead to a characteristic time evolution, described by the replenish-and-relax mechanism. Then, we produce an atomistically based assessment of models proposed to explain the slow structural relaxation by focusing on the aggregation of 50 vacancies and 25 self-interstitial atoms in 10-lattice-parameter α -Fe boxes, two processes that are closely related to cascade annealing and exhibit similar time signatures. Four atomistic effects explain the time scales involved in the evolution: defect concentration heterogeneities, concentration-enhanced mobility, cluster-size-dependent bonding energies, and defect-induced pressure. These findings suggest that the two main classes of models to explain slow structural relaxation, the Eyring model and the Gibbs model, both play a role in limiting the rate of relaxation of these simple point-defect systems.

  3. Slow relaxation of cascade-induced defects in Fe

    DOE PAGES

    Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E.; Xu, Haixuan

    2015-02-17

    On-the-fly kinetic Monte Carlo (KMC) simulations are performed to investigate slow relaxation of non-equilibrium systems. Point defects induced by 25 keV cascades in α -Fe are shown to lead to a characteristic time-evolution, described by the replenish and relax mechanism. Then, we produce an atomistically-based assessment of models proposed to explain the slow structural relaxation by focusing on the aggregation of 50 vacancies and 25 self-interstital atoms (SIA) in 10-lattice-parameter α-Fe boxes, two processes that are closely related to cascade annealing and exhibit similar time signature. Four atomistic effects explain the timescales involved in the evolution: defect concentration heterogeneities, concentration-enhancedmore » mobility, cluster-size dependent bond energies and defect-induced pressure. In conclusion, these findings suggest that the two main classes of models to explain slow structural relaxation, the Eyring model and the Gibbs model, both play a role to limit the rate of relaxation of these simple point-defect systems.« less

  4. Interband Cascade Photovoltaic Cells

    SciTech Connect

    Yang, Rui Q.; Santos, Michael B.; Johnson, Matthew B.

    2014-09-24

    In this project, we are performing basic and applied research to systematically investigate our newly proposed interband cascade (IC) photovoltaic (PV) cells [1]. These cells follow from the great success of infrared IC lasers [2-3] that pioneered the use of quantum-engineered IC structures. This quantum-engineered approach will enable PV cells to efficiently convert infrared radiation from the sun or other heat source, to electricity. Such cells will have important applications for more efficient use of solar energy, waste-heat recovery, and power beaming in combination with mid-infrared lasers. The objectives of our investigations are to: achieve extensive understanding of the fundamental aspects of the proposed PV structures, develop the necessary knowledge for making such IC PV cells, and demonstrate prototype working PV cells. This research will focus on IC PV structures and their segments for utilizing infrared radiation with wavelengths from 2 to 5 μm, a range well suited for emission by heat sources (1,000-2,000 K) that are widely available from combustion systems. The long-term goal of this project is to push PV technology to longer wavelengths, allowing for relatively low-temperature thermal sources. Our investigations address material quality, electrical and optical properties, and their interplay for the different regions of an IC PV structure. The tasks involve: design, modeling and optimization of IC PV structures, molecular beam epitaxial growth of PV structures and relevant segments, material characterization, prototype device fabrication and testing. At the end of this program, we expect to generate new cutting-edge knowledge in the design and understanding of quantum-engineered semiconductor structures, and demonstrate the concepts for IC PV devices with high conversion efficiencies.

  5. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

    SciTech Connect

    Samolyuk, German D.; Osetskiy, Yury N.; Stoller, Roger E.

    2015-06-03

    We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (~0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential.

  6. One-dimensional fast migration of vacancy clusters in metals

    SciTech Connect

    Matsukawa, Yoshitaka; Zinkle, Steven J

    2007-01-01

    The migration of point defects, e.g. crystal lattice vacancies and self-interstitial atoms (SIAs), typically occurs through three-dimensional (3-D) random walk. However, when vacancies and SIAs agglomerate with like defects forming clusters, the migration mode may change. Recently, atomic-scale computer simulations using molecular dynamics (MD) codes have reported that nanometer-sized two-dimensional (2-D) clusters of SIAs exhibit one-dimensional (1-D) fast migration1-7. The 1-D migration mode transports the entire cluster containing several tens of SIAs with a mobility comparable to single SIAs3. This anisotropic migration of SIA clusters can have a significant impact on the evolution of a material fs neutron-irradiation damage microstructure, which dominates the material fs lifetime in nuclear reactor environments8-9. This is also proposed to be a key physical mechanism for the self-organization of nanometer-sized sessile vacancy cluster arrays10-13. Given these findings for SIA clusters, a fundamental question is whether the 1-D migration mode is also possible for 2-D clusters of vacancies. Preceding MD results predicted that 1-D migration of vacancy clusters is possible in body-centered cubic (bcc) iron, but not in face-centered cubic (fcc) copper2. Previous experimental studies have reported 1-D migration of SIA clusters14, but there have been no observations of 1-D vacancy cluster migration. Here we present the first experimental transmission electron microscopy (TEM) dynamic observation demonstrating the 1-D migration of vacancy clusters in fcc gold. It was found that the mobility of the vacancy clusters via the 1-D migration is much higher than single vacancies via 3-D random walk and comparable to single SIAs via 3-D random walk. Hence, the mobility of the glissile clusters is not associated with the character of their constituent point defects. Dynamic conversion of a planar vacancy loop into a 3-D stacking fault tetrahedron geometry was also observed.

  7. Shallow halogen vacancies in halide optoelectronic materials

    NASA Astrophysics Data System (ADS)

    Shi, Hongliang; Du, Mao-Hua

    2014-11-01

    Halogen vacancies (VH ) are usually deep color centers (F centers) in halides and can act as major electron traps or recombination centers. The deep VH contributes to the typically poor carrier transport properties in halides. However, several halides have recently emerged as excellent optoelectronic materials, e.g., C H3N H3Pb I3 and TlBr. Both C H3N H3Pb I3 and TlBr have been found to have shallow VH , in contrast to commonly seen deep VH in halides. In this paper, several halide optoelectronic materials, i.e., C H3N H3Pb I3 , C H3N H3Sn I3 (photovoltaic materials), TlBr, and CsPbB r3 (gamma-ray detection materials) are studied to understand the material chemistry and structure that determine whether VH is a shallow or deep defect in a halide material. It is found that crystal structure and chemistry of n s2 ions both play important roles in creating shallow VH in halides such as C H3N H3Pb I3 , C H3N H3Sn I3 , and TlBr. The key to identifying halides with shallow VH is to find the right crystal structures and compounds that suppress cation orbital hybridization at VH , such as those with large cation-cation distances and low anion coordination numbers and those with crystal symmetry that prevents strong hybridization of cation dangling bond orbitals at VH . The results of this paper provide insight and guidance to identifying halides with shallow VH as good electronic and optoelectronic materials.

  8. Shallow halogen vacancies in halide optoelectronic materials

    DOE PAGES

    Shi, Hongliang; Du, Mao -Hua

    2014-11-05

    Halogen vacancies (VH) are usually deep color centers (F centers) in halides and can act as major electron traps or recombination centers. The deep VH contributes to the typically poor carrier transport properties in halides. However, several halides have recently emerged as excellent optoelectronic materials, e.g., CH3NH3PbI3 and TlBr. Both CH3NH3PbI3 and TlBr have been found to have shallow VH, in contrast to commonly seen deep VH in halides. In this paper, several halide optoelectronic materials, i.e., CH3NH3PbI3, CH3NH3SnI3 (photovoltaic materials), TlBr, and CsPbBr3, (gamma-ray detection materials) are studied to understand the material chemistry and structure that determine whether VHmore » is a shallow or deep defect in a halide material. It is found that crystal structure and chemistry of ns2 ions both play important roles in creating shallow VH in halides such as CH3NH3PbI3, CH3NH3SnI3, and TlBr. The key to identifying halides with shallow VH is to find the right crystal structures and compounds that suppress cation orbital hybridization at VH, such as those with long cation-cation distances and low anion coordination numbers, and those with crystal symmetry that prevents strong hybridization of cation dangling bond orbitals at VH. Furthermore, the results of this paper provide insight and guidance to identifying halides with shallow VH as good electronic and optoelectronic materials.« less

  9. Detecting neighborhood vacancy level in Detroit city using remote sensing

    NASA Astrophysics Data System (ADS)

    Li, X.; Wang, R.; Yang, A.; Vojnovic, I.

    2015-12-01

    With the decline of manufacturing industries, many Rust Belt cities, which enjoyed prosperity in the past, are now suffering from financial stress, population decrease and urban poverty. As a consequence, urban neighborhoods deteriorate. Houses are abandoned and left to decay. Neighborhood vacancy brings on many problems. Governments and agencies try to survey the vacancy level by going through neighborhoods and record the condition of each structure, or by buying information of active mailing addresses to get approximate neighborhood vacancy rate. But these methods are expensive and time consuming. Remote sensing provides a quick and comparatively cost-efficient way to access spatial information on social and demographical attributes of urban area. In our study, we use remote sensing to detect a major aspect of neighborhood deterioration, the vacancy levels of neighborhoods in Detroit city. We compared different neighborhoods using Landsat 8 images in 2013. We calculated NDVI that indicates the greenness of neighborhoods with the image in July 2013. Then we used thermal infrared information from image in February to detect human activities. In winter, abandoned houses will not consume so much energy and therefore neighborhoods with more abandoned houses will have smaller urban heat island effect. Controlling for the differences in terms of the greenness obtained from summer time image, we used thermal infrared from winter image to determine the temperatures of urban surface. We find that hotter areas are better maintained and have lower house vacancy rates. We also compared the changes over time for neighborhoods using Landsat 7 images from 2003 to 2013. The results show that deteriorated neighborhoods have increased NDVI in summer and get colder in winter due to abandonment of houses. Our results show the potential application of remote sensing as an easily accessed and efficient way to obtain data about social conditions in cities. We used the neighborhood

  10. Point defect survival and clustering fractions obtained from molecular dynamics simulations of high energy cascades

    SciTech Connect

    Stoller, R.E.

    1995-12-31

    Evolution of high-energy displacement cascades in iron has been investigated for times up to 200 ps using molecular dynamics simulation. The simulations were carried out using the MOLDY code and a modified version of the many-body interatomic potential developed by Finnis and Sinclair. Previously reported results have been supplemented by a series of 10 keV simulations at 900 K and 20 keV simulations at 100K. Results indicate that the fraction of the Frenkel pairs escaping in-cascade recombination is somewhat higher and the fraction of the surviving point defects that cluster is lower in iron than in materials such as copper. In particular, vacancy clustering appears to be inhibited in iron. Many of the larger interstitial clusters were observed to exhibit a complex, three-dimensional morphology. Apparent mobility of the <111> crowdion and clusters of <111> crowdions was very high.

  11. Cascaded failures in weighted networks.

    PubMed

    Mirzasoleiman, Baharan; Babaei, Mahmoudreza; Jalili, Mahdi; Safari, Mohammadali

    2011-10-01

    Many technological networks can experience random and/or systematic failures in their components. More destructive situations can happen if the components have limited capacity, where the failure in one of them might lead to a cascade of failures in other components, and consequently break down the structure of the network. In this paper, the tolerance of cascaded failures was investigated in weighted networks. Three weighting strategies were considered including the betweenness centrality of the edges, the product of the degrees of the end nodes, and the product of their betweenness centralities. Then, the effect of the cascaded attack was investigated by considering the local weighted flow redistribution rule. The capacity of the edges was considered to be proportional to their initial weight distribution. The size of the survived part of the attacked network was determined in model networks as well as in a number of real-world networks including the power grid, the internet in the level of autonomous system, the railway network of Europe, and the United States airports network. We found that the networks in which the weight of each edge is the multiplication of the betweenness centrality of the end nodes had the best robustness against cascaded failures. In other words, the case where the load of the links is considered to be the product of the betweenness centrality of the end nodes is favored for the robustness of the network against cascaded failures.

  12. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

    DOE PAGES

    Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2015-01-21

    We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. Furthermore, these results could serve asmore » guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.« less

  13. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

    SciTech Connect

    Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2015-01-21

    We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. Furthermore, these results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.

  14. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

    SciTech Connect

    Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2015-03-01

    We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. These results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.

  15. Chemistry - Oxygen Vacancies and Catalysis on Ceria Surfaces

    SciTech Connect

    Campbell, Charles T.; Peden, Charles HF.

    2005-07-29

    Chemistry occurring at the surface of metal oxides is critical in a variety of industrial applications including catalysis and photocatalysis, optical display technology, solar energy devices and corrosion prevention. Defects have long been recognized to be the most reactive sites on the surfaces of many oxide materials. The most common types of defects present on the surfaces of metal oxides are oxygen vacancies and step edges. The nature of surface oxygen vacancies, and their number, distribution and diffusion across the surface of oxides, are thus issues of major scientific importance. One of the most interesting oxides in this respect is CeO2, since oxygen vacancies play the key role in giving this material it's industrially important ''oxygen-storage capacity''. This capacity makes modern automotive exhaust treatment catalysts containing CeO2 much more effective than their predecessors without CeO2. Ceria is also well known as a support which enhances the performance of transition metal catalysts, relative to other oxide supports, in a variety of other reactions including water-gas shift, steam reforming of oxygenates and PROX 1-7, all of which hold promise for enabling a hydrogen economy 1. Related to ceria's facile redox capacity (ability to rapidly form and eliminate oxygen vacancy defects) is the poorly understood observation that some less reducible oxides, such as zirconia (ZrO2), are used as additives that actually enhance this ''oxygen storage'' property of CeO2. In this issue, Esch and coworkers in Trieste, Italy report an exciting study that for the first time clearly elucidates the structure, distribution and formation of oxygen vacancies on a cerium oxide surface 8. They have elegantly combined beautiful, atomic-resolution imaging using scanning-tunneling microscopy (STM) on a ceria surface with state-of-the-art quantum mechanical calculations using Density Functional Theory (DFT) to raise our understanding of CeO2 surfaces to a much higher level

  16. Something from nothing: enhancing electrochemical charge storage with cation vacancies.

    PubMed

    Hahn, Benjamin P; Long, Jeffrey W; Rolison, Debra R

    2013-05-21

    The performance of electrochemical energy storage devices (e.g., batteries and electrochemical capacitors) is largely determined by the physicochemical properties of the active electrode materials, such as the thermodynamic potential associated with the charge-storage reaction, ion-storage capacity, and long-term electrochemical stability. In the case of mixed ion/electron-conducting metal oxides that undergo cation-insertion reactions, the presence of cation vacancies in the lattice structure can enhance one or more of these technical parameters without resorting to a drastic change in material composition. Examples of this enhancement include the charge-storage properties of certain cation-deficient oxides such as γ-MnO2 and γ-Fe2O3 relative to their defect-free analogues. The optimal cation-vacancy fraction is both material- and application-dependent because cation vacancies enhance some materials properties at the expense of others, potentially affecting electronic conductivity or thermal stability. Although the advantages of structural cation vacancies have been known since at least the mid-1980s, only a handful of research groups have purposefully integrated cation vacancies into active electrode materials to enhance device performance. Three protocols are available for the incorporation of cation vacancies into transition metal oxides to improve performance in both aqueous and nonaqueous energy storage. Through a processing approach, researchers induce point defects in conventional oxides using traditional solid-state-ionics techniques that treat the oxide under appropriate atmospheric conditions with a driving force such as temperature. In a synthetic approach, substitutional doping of a highly oxidized cation into a metal-oxide framework can significantly increase cation-vacancy content and corresponding charge-storage capacity. In a scaling approach, electrode materials that are expressed in morphologies with high surface areas, such as aerogels

  17. Shallow halogen vacancies in halide optoelectronic materials

    SciTech Connect

    Shi, Hongliang; Du, Mao -Hua

    2014-11-05

    Halogen vacancies (VH) are usually deep color centers (F centers) in halides and can act as major electron traps or recombination centers. The deep VH contributes to the typically poor carrier transport properties in halides. However, several halides have recently emerged as excellent optoelectronic materials, e.g., CH3NH3PbI3 and TlBr. Both CH3NH3PbI3 and TlBr have been found to have shallow VH, in contrast to commonly seen deep VH in halides. In this paper, several halide optoelectronic materials, i.e., CH3NH3PbI3, CH3NH3SnI3 (photovoltaic materials), TlBr, and CsPbBr3, (gamma-ray detection materials) are studied to understand the material chemistry and structure that determine whether VH is a shallow or deep defect in a halide material. It is found that crystal structure and chemistry of ns2 ions both play important roles in creating shallow VH in halides such as CH3NH3PbI3, CH3NH3SnI3, and TlBr. The key to identifying halides with shallow VH is to find the right crystal structures and compounds that suppress cation orbital hybridization at VH, such as those with long cation-cation distances and low anion coordination numbers, and those with crystal symmetry that prevents strong hybridization of cation dangling bond orbitals at VH. Furthermore, the results of this paper provide insight and guidance to identifying halides with shallow VH as good electronic and optoelectronic materials.

  18. Vacancy behavior in a compressed fcc Lennard-Jones crystal

    SciTech Connect

    Beeler, J.R. Jr.

    1981-12-01

    This computer experiment study concerns the determination of the stable vacancy configuration in a compressed fcc Lennard-Jones crystal and the migration of this defect in a compressed crystal. Isotropic and uniaxial compression stress conditions were studied. The isotropic and uniaxial compression magnitudes employed were 0.94 less than or equal to eta less than or equal to 1.5, and 1.0 less than or equal to eta less than or equal to 1.5, respectively. The site-centered vacancy (SCV) was the stable vacancy configuration whenever cubic symmetry was present. This includes all of the isotropic compression cases and the particular uniaxial compression case (eta = ..sqrt..2) that give a bcc structure. In addition, the SCV was the stable configuration for uniaxial compression eta < 1.29. The out-of-plane split vacancy (SV-OP) was the stable vacancy configuration for uniaxial compression 1.29 < eta less than or equal to 1.5 and was the saddle-point configuration for SCV migration when the SCV was the stable form. For eta > 1.20, the SV-OP is an extended defect and, therefore, a saddle point for SV-OP migration could not be determined. The mechanism for the transformation from the SCV to the SV-OP as the stable form at eta = 1.29 appears to be an alternating sign (101) and/or (011) shear process.

  19. Atomic vacancies significantly degrade the mechanical properties of phosphorene

    NASA Astrophysics Data System (ADS)

    Sha, Zhen-Dong; Pei, Qing-Xiang; Zhang, Ying-Yan; Zhang, Yong-Wei

    2016-08-01

    Due to low formation energies, it is very easy to create atomic defects in phosphorene during its fabrication process. How these atomic defects affect its mechanical behavior, however, remain unknown. Here, we report on a systematic study of the effect of atomic vacancies on the mechanical properties and failure behavior of phosphorene using molecular dynamics simulations. It is found that atomic vacancies induce local stress concentration and cause early bond-breaking, leading to a significant degradation of the mechanical properties of the material. More specifically, a 2% concentration of randomly distributed mono-vacancies is able to reduce the fracture strength by ∼40%. An increase in temperature from 10 to 400 K can further deteriorate the fracture strength by ∼60%. The fracture strength of defective phosphorene is also found to be affected by defect distribution. When the defects are patterned in a line, the reduction in fracture strength greatly depends on the tilt angle and the loading direction. Furthermore, we find that di-vacancies cause an even larger reduction in fracture strength than mono-vacancies when the loading is in an armchair direction. These findings provide important guidelines for the structural design of phosphorene in future applications.

  20. Atomic vacancies significantly degrade the mechanical properties of phosphorene.

    PubMed

    Sha, Zhen-Dong; Pei, Qing-Xiang; Zhang, Ying-Yan; Zhang, Yong-Wei

    2016-08-01

    Due to low formation energies, it is very easy to create atomic defects in phosphorene during its fabrication process. How these atomic defects affect its mechanical behavior, however, remain unknown. Here, we report on a systematic study of the effect of atomic vacancies on the mechanical properties and failure behavior of phosphorene using molecular dynamics simulations. It is found that atomic vacancies induce local stress concentration and cause early bond-breaking, leading to a significant degradation of the mechanical properties of the material. More specifically, a 2% concentration of randomly distributed mono-vacancies is able to reduce the fracture strength by ∼40%. An increase in temperature from 10 to 400 K can further deteriorate the fracture strength by ∼60%. The fracture strength of defective phosphorene is also found to be affected by defect distribution. When the defects are patterned in a line, the reduction in fracture strength greatly depends on the tilt angle and the loading direction. Furthermore, we find that di-vacancies cause an even larger reduction in fracture strength than mono-vacancies when the loading is in an armchair direction. These findings provide important guidelines for the structural design of phosphorene in future applications.

  1. Cascade Reservoirs Floodwater Resources Utilization

    NASA Astrophysics Data System (ADS)

    Wang, Y.

    2015-12-01

    A reasonable floodwater resources utilization method is put forward by dynamic controlling of cascade reservoirs flood control limited level in this paper. According to the probability distribution of the beginning time of the first flood and the ending time of the final flood from July to September, the Fuzzy Statistic Analysis was used to divide the main flood season. By fitting the flood season membership functions of each period, the cascade reservoirs flood control limited water level for each period were computed according to the characteristic data of reservoirs. In terms of the benefit maximization and risk minimum principle, the reasonable combination of flood control limited water level of cascade reservoirs was put forward.

  2. Autoregressive cascades on random networks

    NASA Astrophysics Data System (ADS)

    Iyer, Srikanth K.; Vaze, Rahul; Narasimha, Dheeraj

    2016-04-01

    A network cascade model that captures many real-life correlated node failures in large networks via load redistribution is studied. The considered model is well suited for networks where physical quantities are transmitted, e.g., studying large scale outages in electrical power grids, gridlocks in road networks, and connectivity breakdown in communication networks, etc. For this model, a phase transition is established, i.e., existence of critical thresholds above or below which a small number of node failures lead to a global cascade of network failures or not. Theoretical bounds are obtained for the phase transition on the critical capacity parameter that determines the threshold above and below which cascade appears or disappears, respectively, that are shown to closely follow numerical simulation results.

  3. Extending earthquakes' reach through cascading.

    PubMed

    Marsan, David; Lengliné, Olivier

    2008-02-22

    Earthquakes, whatever their size, can trigger other earthquakes. Mainshocks cause aftershocks to occur, which in turn activate their own local aftershock sequences, resulting in a cascade of triggering that extends the reach of the initial mainshock. A long-lasting difficulty is to determine which earthquakes are connected, either directly or indirectly. Here we show that this causal structure can be found probabilistically, with no a priori model nor parameterization. Large regional earthquakes are found to have a short direct influence in comparison to the overall aftershock sequence duration. Relative to these large mainshocks, small earthquakes collectively have a greater effect on triggering. Hence, cascade triggering is a key component in earthquake interactions.

  4. Cascaded target normal sheath acceleration

    SciTech Connect

    Wang, W. P.; Shen, B. F.; Zhang, X. M.; Wang, X. F.; Xu, J. C.; Zhao, X. Y.; Yu, Y. H.; Yi, L. Q.; Shi, Y.; Zhang, L. G.; Xu, T. J.; Xu, Z. Z.

    2013-11-15

    A cascaded target normal sheath acceleration (TNSA) scheme is proposed to simultaneously increase energy and improve energy spread of a laser-produced mono-energetic proton beam. An optimum condition that uses the maximum sheath field to accelerate the center of the proton beam is theoretically found and verified by two-dimensional particle-in-cell simulations. An initial 10 MeV proton beam is accelerated to 21 MeV with energy spread decreased from 5% to 2% under the optimum condition during the process of the cascaded TNSA. The scheme opens a way to scale proton energy lineally with laser energy.

  5. Nanowire terahertz quantum cascade lasers

    SciTech Connect

    Grange, Thomas

    2014-10-06

    Quantum cascade lasers made of nanowire axial heterostructures are proposed. The dissipative quantum dynamics of their carriers is theoretically investigated using non-equilibrium Green functions. Their transport and gain properties are calculated for varying nanowire thickness, from the classical-wire regime to the quantum-wire regime. Our calculation shows that the lateral quantum confinement provided by the nanowires allows an increase of the maximum operation temperature and a strong reduction of the current density threshold compared to conventional terahertz quantum cascade lasers.

  6. First-Principles Study of the Geometric and Electronic Structures of Zinc Ferrite with Vacancy Defect

    NASA Astrophysics Data System (ADS)

    Yao, Jinhuan; Li, Yanwei; Li, Xuanhai; Zhu, Xiaodong

    2016-07-01

    The effects of Zn-vacancy (Zn7Fe16O32), Fe-vacancy (Zn8Fe15O32), and O-vacancy (Zn8Fe16O31) on the geometric and electronic structures of normal spinel ZnFe2O4 (Zn8Fe16O32) are studied by using a first-principles method based on density functional theory (DFT) at a generalized gradient approximation (GGA) level. Compared with perfect ZnFe2O4, the lattice parameters of ZnFe2O4 with Zn-vacancy or Fe-vacancy increase slightly, while the lattice parameters of ZnFe2O4 with O-vacancy decrease significantly. All the vacancy defects induce the distortion of the unit cell structure, especially for the O-vacancy. Zn-vacancy, Fe-vacancy, and O-vacancy in ZnFe2O4 cannot be formed spontaneously, but Zn-vacancy is the most prone to form, followed by Fe-vacancy and O-vacancy under the condition of external energy supply. Zn-vacancy, Fe-vacancy, and O-vacancy change the properties of ZnFe2O4 from a semiconducting character to a metallic character. Either ZnFe2O4 or ZnFe2O4 has various vacancy defects, the strength of the O-Zn bond is stronger than that of the O-Fe bond, and both of them have a covalent bond character. Zn-vacancy enhances the strength of O-Fe bonds and slightly weakens the strength of O-Zn bonds around Zn-vacancy. Fe-vacancy induces a significant increase of the strength of O-Fe bonds and O-Zn bonds around Fe-vacancy. O-vacancy leads to a significant decrease in the strength of O-Zn bonds and to a slight increase in the strength of O-Fe bonds around O-vacancy.

  7. Origin of Nanobubbles Electrochemically Formed in a Magnetic Field: Ionic Vacancy Production in Electrode Reaction

    PubMed Central

    Aogaki, Ryoichi; Sugiyama, Atsushi; Miura, Makoto; Oshikiri, Yoshinobu; Miura, Miki; Morimoto, Ryoichi; Takagi, Satoshi; Mogi, Iwao; Yamauchi, Yusuke

    2016-01-01

    As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton’s second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as trans- ferred in the reaction. Then, the emitted embryo vacancies immediately receive the thermal relaxation of solution particles to develop steady-state vacancies. After the vacancy production, nanobubbles are created by the collision of the vacancies in a vertical magnetic field. PMID:27377532

  8. Origin of Nanobubbles Electrochemically Formed in a Magnetic Field: Ionic Vacancy Production in Electrode Reaction.

    PubMed

    Aogaki, Ryoichi; Sugiyama, Atsushi; Miura, Makoto; Oshikiri, Yoshinobu; Miura, Miki; Morimoto, Ryoichi; Takagi, Satoshi; Mogi, Iwao; Yamauchi, Yusuke

    2016-01-01

    As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton's second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as trans- ferred in the reaction. Then, the emitted embryo vacancies immediately receive the thermal relaxation of solution particles to develop steady-state vacancies. After the vacancy production, nanobubbles are created by the collision of the vacancies in a vertical magnetic field. PMID:27377532

  9. Origin of Nanobubbles Electrochemically Formed in a Magnetic Field: Ionic Vacancy Production in Electrode Reaction

    NASA Astrophysics Data System (ADS)

    Aogaki, Ryoichi; Sugiyama, Atsushi; Miura, Makoto; Oshikiri, Yoshinobu; Miura, Miki; Morimoto, Ryoichi; Takagi, Satoshi; Mogi, Iwao; Yamauchi, Yusuke

    2016-07-01

    As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton’s second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as trans- ferred in the reaction. Then, the emitted embryo vacancies immediately receive the thermal relaxation of solution particles to develop steady-state vacancies. After the vacancy production, nanobubbles are created by the collision of the vacancies in a vertical magnetic field.

  10. Origin of Nanobubbles Electrochemically Formed in a Magnetic Field: Ionic Vacancy Production in Electrode Reaction.

    PubMed

    Aogaki, Ryoichi; Sugiyama, Atsushi; Miura, Makoto; Oshikiri, Yoshinobu; Miura, Miki; Morimoto, Ryoichi; Takagi, Satoshi; Mogi, Iwao; Yamauchi, Yusuke

    2016-07-05

    As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton's second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as trans- ferred in the reaction. Then, the emitted embryo vacancies immediately receive the thermal relaxation of solution particles to develop steady-state vacancies. After the vacancy production, nanobubbles are created by the collision of the vacancies in a vertical magnetic field.

  11. Electronic Structures of Clusters of Hydrogen Vacancies on Graphene

    PubMed Central

    Wu, Bi-Ru; Yang, Chih-Kai

    2015-01-01

    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate that energy levels caused by the missing H are generated in the broad band gap of pure graphane. All triangular clusters of H vacancies are magnetic, the larger the triangle the higher the magnetic moment. The defect levels introduced by the missing H in triangular and parallelogram clusters are spin-polarized and can find application in optical transition. Parallelograms and open-ended rectangles are antiferromagnetic and can be used for nanoscale registration of digital information. PMID:26468677

  12. Applying Density Functional Theory for Atomic Vacancies in Solids

    NASA Astrophysics Data System (ADS)

    Zhou, Xiaolan; Perdew, John P.

    2008-03-01

    We use a new generalized gradient approximation of density functional theory -- PBEsol, a revised Perdew-Burke-Ernzerhof GGA, to calculate the vacancy formation energies and other properties of metals and semiconductors: Al, Pt, Pd, GaN [1], etc. By restoring the gradient expansion over a wide range of density gradients, PBEsol [2] yields excellent jellium exchange and correlation surface energies. We expect that this new functional will improve the description of vacancies in real materials, since the vacancy formation energy is essentially the work needed to create an interior surface. [1] Thomas R.Mattsson and Ann E. Mattson. Phys. Rev. B 66, 214410 (2002). [2] John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, and Kieron Burke, Restoring the density-gradient expansion for exchange in solids and surfaces, http://arxiv.org/abs/0711.0156

  13. Vacancy-rearrangement theory in the first Magnus approximation

    SciTech Connect

    Becker, R.L.

    1984-01-01

    In the present paper we employ the first Magnus approximation (M1A), a unitarized Born approximation, in semiclassical collision theory. We have found previously that the M1A gives a substantial improvement over the first Born approximation (B1A) and can give a good approximation to a full coupled channels calculation of the mean L-shell vacancy probability per electron, p/sub L/, when the L-vacancies are accompanied by a K-shell vacancy (p/sub L/ is obtained experimentally from measurements of K/sub ..cap alpha../-satellite intensities). For sufficiently strong projectile-electron interactions (sufficiently large Z/sub p/ or small v) the M1A ceases to reproduce the coupled channels results, but it is accurate over a much wider range of Z/sub p/ and v than the B1A. 27 references.

  14. Orbital reconstruction in a self-assembled oxygen vacancy nanostructure

    SciTech Connect

    Jang, H.; Kerr, G.; Lim, J. S.; Yang, C. -H.; Kao, C. -C.; Lee, J. -S.

    2015-07-27

    We demonstrate the microscopic role of oxygen vacancies spatially confined within nanometer inter-spacing (about 1nm) in BiFeO₃, using resonant soft X-ray scattering techniques and soft X-ray spectroscopy measurements. Such vacancy confinements and total number of vacancy are controlled by substitution of Ca²⁺ for Bi³⁺ cation. We found that by increasing the substitution, the in-plane orbital bands of Fe³⁺ cations are reconstructed without any redox reaction. It leads to a reduction of the hopping between Fe atoms, forming a localized valence band, in particular Fe 3d-electronic structure, around the Fermi level. This band localization causes to decrease the conductivity of the doped BiFeO₃ system.

  15. Orbital reconstruction in a self-assembled oxygen vacancy nanostructure

    DOE PAGES

    Jang, H.; Kerr, G.; Lim, J. S.; Yang, C. -H.; Kao, C. -C.; Lee, J. -S.

    2015-07-27

    We demonstrate the microscopic role of oxygen vacancies spatially confined within nanometer inter-spacing (about 1nm) in BiFeO₃, using resonant soft X-ray scattering techniques and soft X-ray spectroscopy measurements. Such vacancy confinements and total number of vacancy are controlled by substitution of Ca²⁺ for Bi³⁺ cation. We found that by increasing the substitution, the in-plane orbital bands of Fe³⁺ cations are reconstructed without any redox reaction. It leads to a reduction of the hopping between Fe atoms, forming a localized valence band, in particular Fe 3d-electronic structure, around the Fermi level. This band localization causes to decrease the conductivity of themore » doped BiFeO₃ system.« less

  16. Mechanism of vacancy formation induced by hydrogen in tungsten

    SciTech Connect

    Liu, Yi-Nan; Ahlgren, T.; Bukonte, L.; Nordlund, K.; Shu, Xiaolin; Yu, Yi; Lu, Guang-Hong; Li, Xiao-Chun

    2013-12-15

    We report a hydrogen induced vacancy formation mechanism in tungsten based on classical molecular dynamics simulations. We demonstrate the vacancy formation in tungsten due to the presence of hydrogen associated directly with a stable hexagonal self-interstitial cluster as well as a linear crowdion. The stability of different self-interstitial structures has been further studied and it is particularly shown that hydrogen plays a crucial role in determining the configuration of SIAs, in which the hexagonal cluster structure is preferred. Energetic analysis has been carried out to prove that the formation of SIA clusters facilitates the formation of vacancies. Such a mechanism contributes to the understanding of the early stage of the hydrogen blistering in tungsten under a fusion reactor environment.

  17. TMREC: A Database of Transcription Factor and MiRNA Regulatory Cascades in Human Diseases

    PubMed Central

    Wang, Shuyuan; Li, Wei; Lian, Baofeng; Liu, Xinyi; Zhang, Yan; Dai, Enyu; Yu, Xuexin; Meng, Fanlin; Jiang, Wei; Li, Xia

    2015-01-01

    Over the past decades, studies have reported that the combinatorial regulation of transcription factors (TFs) and microRNAs (miRNAs) is essential for the appropriate execution of biological events and developmental processes. Dysregulations of these regulators often cause diseases. However, there are no available resources on the regulatory cascades of TFs and miRNAs in the context of human diseases. To fulfill this vacancy, we established the TMREC database in this study. First, we integrated curated transcriptional and post-transcriptional regulations to construct the TF and miRNA regulatory network. Next, we identified all linear paths using the Breadth First Search traversal method. Finally, we used known disease-related genes and miRNAs to measure the strength of association between cascades and diseases. Currently, TMREC consists of 74,248 cascades and 25,194 cascade clusters, involving in 412 TFs, 266 miRNAs and 545 diseases. With the expanding of experimental support regulation data, we will regularly update the database. TMREC aims to help experimental biologists to comprehensively analyse gene expression regulation, to understand the aetiology and to predict novel therapeutic targets.TMREC is freely available at http://bioinfo.hrbmu.edu.cn/TMREC/. PMID:25932650

  18. Vacancy Mediated Mechanism of Nitrogen Substitution in Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Srivastava, Deepak; Menon, Madhu; Sadanadan, Bindu; Rao, Apparao M.

    2003-01-01

    Nitrogen substitution reaction in a graphene sheet and carbon nanotubes of different diameter are investigated using the generalized tight-binding molecular dynamics method. The formation of a vacancy in curved graphene sheet or a carbon nanotube is found to cause a curvature dependent local reconstruction of the surface. Our simulations and analysis show that vacancy mediated N substitution (rather than N chemisorption) is favored on the surface of nanotubes with diameter larger than 8 nm. This predicted value of the critical minimum diameter for N incorporation is confirmed by experimental results presented.

  19. Controlled selforganization of atom vacancies in monatomic gallium layers

    SciTech Connect

    Snijders, Paul C; Moon, Eun Ju; Gonzalez, C.; Ortega, J.; Flores, F.; Weitering, Harm H

    2007-01-01

    Ga adsorption on the Si(112) surface results in the formation of pseudomorphic Ga atom chains. Compressive strain in these atom chains is relieved via creation of adatom vacancies and their selforganization into meandering vacancy lines. The average spacing between these line defects can be controlled, within limits, by adjusting the chemical potential of the Ga adatoms. We derive a lattice model that quantitatively connects density functional theory (DFT) calculations for perfectly ordered structures with the fluctuating disorder seen in experiment and the experimental control parameter. This hybrid approach of lattice modeling and DFT can be applied to other examples of line defects in heteroepitaxy.

  20. Hydrogen saturation stabilizes vacancy-induced ferromagnetic ordering in graphene.

    PubMed

    Li, Weifeng; Zhao, Mingwen; Zhao, Xian; Xia, Yueyuan; Mu, Yuguang

    2010-11-01

    Density functional theory calculations are performed to explore vacancy-induced magnetism in graphene. The hydrogen saturation not only stabilizes the vacancy structure but also induces distinct magnetic coupling depending on the defect distribution: weak magnetic coupling between defects on different sublattices and strong coupling between defects on the same sublattice. Ferromagnetic ordering has to be accompanied with a semiconducting property. The interaction integral J between defective spins decreases linearly with the increase of the distance between them. Based on the 2D Ising model and Monte Carlo simulations, the possible highest Curie temperature T(c) of defective graphene is predicted to be lower than 500 K.

  1. Applications of cascade multilevel inverters.

    PubMed

    Peng, Fang-zen; Qian, Zhao-ming

    2003-01-01

    Cascade multilevel inverters have been developed for electric utility applications. A cascade M-level inverter consists of (M-1)/2 H-bridges in which each bridge's dc voltage is supported by its own dc capacitor. The new inverter can: (1) generate almost sinusoidal waveform voltage while only switching one time per fundamental cycle; (2) dispense with multi-pulse inverters' transformers used in conventional utility interfaces and static var compensators; (3) enables direct parallel or series transformer-less connection to medium- and high-voltage power systems. In short, the cascade inverter is much more efficient and suitable for utility applications than traditional multi-pulse and pulse width modulation (PWM) inverters. The authors have experimentally demonstrated the superiority of the new inverter for power supply, (hybrid) electric vehicle (EV) motor drive, reactive power (var) and harmonic compensation. This paper summarizes the features, feasibility, and control schemes of the cascade inverter for utility applications including utility interface of renewable energy, voltage regulation, var compensation, and harmonic filtering in power systems. Analytical, simulated, and experimental results demonstrated the superiority of the new inverters. PMID:14566981

  2. Engineering Light: Quantum Cascade Lasers

    SciTech Connect

    Claire Gmachl

    2010-03-17

    Quantum cascade lasers are ideal for environmental sensing and medical diagnostic applications. Gmachl discusses how these lasers work, and their applications, including their use as chemical trace gas sensors. As examples of these applications, she briefly presents results from her field campaign at the Beijing Olympics, and ongoing campaigns in Texas, Maryland, and Ghana.

  3. Unsteady transonic flow in cascades

    NASA Technical Reports Server (NTRS)

    Surampudi, S. P.; Adamczyk, J. J.

    1984-01-01

    There is a need for methods to predict the unsteady air loads associated with flutter of turbomachinery blading at transonic speeds. The results of such an analysis in which the steady relative flow approaching a cascade of thin airfoils is assumed to be transonic, irrotational, and isentropic is presented. The blades in the cascade are allowed to undergo a small amplitude harmonic oscillation which generates a small unsteady flow superimposed on the existing steady flow. The blades are assumed to oscillate with a prescribed motion of constant amplitude and interblade phase angle. The equations of motion are obtained by linearizing about a uniform flow the inviscid nonheat conducting continuity and momentum equations. The resulting equations are solved by employing the Weiner Hopf technique. The solution yields the unsteady aerodynamic forces acting on the cascade at Mach number equal to 1. Making use of an unsteady transonic similarity law, these results are compared with the results obtained from linear unsteady subsonic and supersonic cascade theories. A parametric study is conducted to find the effects of reduced frequency, solidity, stagger angle, and position of pitching axis on the flutter.

  4. Engineering Light: Quantum Cascade Lasers

    ScienceCinema

    Claire Gmachl

    2016-07-12

    Quantum cascade lasers are ideal for environmental sensing and medical diagnostic applications. Gmachl discusses how these lasers work, and their applications, including their use as chemical trace gas sensors. As examples of these applications, she briefly presents results from her field campaign at the Beijing Olympics, and ongoing campaigns in Texas, Maryland, and Ghana.

  5. Cascaded Bragg scattering in fiber optics.

    PubMed

    Xu, Y Q; Erkintalo, M; Genty, G; Murdoch, S G

    2013-01-15

    We report on a theoretical and experimental study of cascaded Bragg scattering in fiber optics. We show that the usual energy-momentum conservation of Bragg scattering can be considerably relaxed via cascade-induced phase-matching. Experimentally we demonstrate frequency translation over six- and 11-fold cascades, in excellent agreement with derived phase-matching conditions.

  6. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during...

  7. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during...

  8. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during...

  9. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during...

  10. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during...

  11. Vacancy complexes in Sb-doped SnO{sub 2}

    SciTech Connect

    Korhonen, E.; Tuomisto, F.; Bierwagen, O.; Speck, J. S.; White, M. E.; Galazka, Z.

    2014-02-21

    MBE-grown Sb-doped epitaxial SnO{sub 2} thin-film samples with varying doping concentrations have been measured using positron Doppler spectroscopy. Vacancies were found in varying amounts, the general trend points to a decrease in vacancy concentration as dopant concentration increases. The exact identity of the vacancy defects is not known, but results suggest complexes of Sn and O vacancies.

  12. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

    DOE PAGES

    Samolyuk, German D.; Osetskiy, Yury N.; Stoller, Roger E.

    2015-06-03

    We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascademore » production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (~0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential.« less

  13. Inner valence-shell vacancy production and molecular fragmentation

    NASA Astrophysics Data System (ADS)

    Montenegro, E. C.; Tavares, A. C.; Luna, H.; Wolff, W.

    2015-09-01

    Fragmentation of complex molecules is studied linking the fragment-ions to the primary vacancies produced in their molecular orbitals. It is observed that a model based in such association describes well rather complex molecules. Deviations from this model are clear indications that inner valence-shells and double ionization plays a key role in the production of some fragments.

  14. 75 FR 60133 - Detroit Area Maritime Security Committee (AMSC); Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-09-29

    ... SECURITY Coast Guard Detroit Area Maritime Security Committee (AMSC); Vacancies AGENCY: Coast Guard, DHS... the Detroit Area Maritime Security Committee (AMSC) to submit their applications for membership to the Captain of the Port Sector Detroit. DATES: Requests for membership should reach the U.S. Coast...

  15. 78 FR 42101 - Boston Area Maritime Security Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-15

    ... SECURITY Coast Guard Boston Area Maritime Security Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... the Boston Area Maritime Security Committee to submit their applications for membership, to the... INFORMATION CONTACT: For questions about submitting an application or about the Boston Area Maritime...

  16. 75 FR 71721 - Pittsburgh Area Maritime Security Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-11-24

    ... SECURITY Coast Guard Pittsburgh Area Maritime Security Committee; Vacancies AGENCY: Coast Guard, DHS... the Pittsburgh Area Maritime Security Committee to submit their application for membership, to the... Secretary of the Department in which the Coast Guard is operating to establish Area Maritime...

  17. 77 FR 15784 - Navigation Safety Advisory Council; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-03-16

    ... SECURITY Coast Guard Navigation Safety Advisory Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation..., rammings, and groundings, Inland Rules of the Road, International Rules of the Road, navigation...

  18. 78 FR 32412 - Navigation Safety Advisory Council; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-05-30

    ... SECURITY Coast Guard Navigation Safety Advisory Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation..., rammings, and groundings; Inland Rules of the Road; International Rules of the Road; navigation...

  19. 76 FR 28799 - Commercial Fishing Safety Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-05-18

    ... SECURITY Coast Guard Commercial Fishing Safety Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... Commercial Fishing Safety Advisory Committee (CFSAC). The CFSAC provides advice and makes recommendations to... commercial fishing industry vessels. DATES: Applicants should submit a cover letter and resume in time...

  20. Mechanical properties of carbon nanotubes with vacancies and related defects

    SciTech Connect

    Sammalkorpi, M.; Kuronen, A.; Kaski, K.; Krasheninnikov, A.; Nordlund, K.

    2004-12-15

    Although as-grown carbon nanotubes have relatively few defects, defects can appear at the purification stage or be deliberately introduced by irradiation with energetic particles or by chemical treatment when aiming at the desired functionality. The defects, especially vacancies, give also rise to a deleterious effect--deterioration of axial mechanical properties of nanotubes. By employing molecular dynamics simulations and continuum theory we study how the Young's modulus and tensile strength of nanotubes with vacancy-related defects depend on the concentration of defects and defect characteristics. We derive an analytical expression, with coefficients parametrized from atomistic computer simulations, which relates the Young's modulus and defect density in carbon nanotubes. We further show that the tensile strength and critical strain of single-walled nanotubes decrease by nearly a factor of 2 if an unreconstructed vacancy is present. However, this deterioration in the mechanical characteristics is partly alleviated by the ability of nanotubes to heal vacancies in the atomic network by saturating dangling bonds.

  1. Dynamics of charge carriers on hexagonal nanoribbons with vacancy defects

    NASA Astrophysics Data System (ADS)

    Ferreira da Cunha, Wiliam; de Oliveira Neto, Pedro Henrique; Terai, Akira; Magela e Silva, Geraldo

    2016-07-01

    We develop a general model to investigate the dynamics of charge carriers in vacancy endowed honeycomb two-dimensional nanolattices. As a fundamental application, results concerning the influence of vacancies placed on different sites of semiconducting armchair graphene nanoribbons (AGNR) over the transport of polarons are presented. It is observed that the positioning of vacancies plays a major role over the scattering of the charge carriers, in the sense that their overall mobility is determined by where the defect is allocated. By considering different structural configurations of the system, the arising polaron can either move freely or be reflected. Therefore, our work provides a phenomenological understanding of the underlying mechanism responsible for the change of conductivity experienced by systems in which structural defects are present, a fact that has been reported for different nanostructures of the same symmetry. Because vacancies are one of the most common kinds of defects and are, in practice, unavoidable, the kind of description proposed in the present paper is crucial to correctly address transport and electronic properties in more realistic electronic devices based on two-dimensional nanolattices.

  2. 78 FR 1865 - National Boating Safety Advisory Council; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-01-09

    ... Register on February 10, 2012, (77 FR 7170) will be considered for the 2014 vacancies and do not need to... and resume in time to reach Mr. Jeff Ludwig, the Alternate Designated Federal Officer (ADFO) on or... address: Commandant (CG-BSX-2)/NBSAC, Attn: Mr. Jeff Ludwig, U.S. Coast Guard, 2100 Second St. SW.,...

  3. 75 FR 25872 - National Boating Safety Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-10

    ..., 2009, (74 FR 22174) will be considered for the 2011 vacancies and do not need to submit another...., STOP 7581, Washington, DC 20593-7581; calling 202- 372-1061; or e-mailing jeffrey.a.ludwig@uscg.mil... application to Jeff Ludwig, the Alternate Designated Federal Officer (ADFO), at the street address above....

  4. 76 FR 34738 - National Boating Safety Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-06-14

    ... 12, 2009, (74 FR 22174) and May 10, 2010, (75 FR 25872) will be considered for the 2011 vacancies and... letter and resume to the following address: Commandant (CG-5422)/NBSAC, Attn: Mr. Jeff Ludwig, U.S. Coast...-mail jeffrey.a.ludwig@uscg.mil . This notice is available in our online docket, USCG-2010-0316, at...

  5. 77 FR 7170 - National Boating Safety Advisory Council; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-02-10

    ..., 2011 (76 FR 34738) will be considered for the 2013 vacancies and do not need to submit another...: Commandant (CG-5422)/NBSAC, Attn: Mr. Jeff Ludwig, U.S. Coast Guard, 2100 Second St. SW., Stop 7581, Washington, DC 20593- 7581. You can also call 202-372-1061; or email jeffrey.a.ludwig@uscg.mil . This...

  6. 77 FR 33228 - Great Lakes Pilotage Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-06-05

    ... SECURITY Coast Guard Great Lakes Pilotage Advisory Committee; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applicants. SUMMARY: The Coast Guard seeks applications for membership on the Great Lakes... of Homeland Security and the Coast Guard on matters relating to Great Lakes pilotage,...

  7. 78 FR 49544 - Great Lakes Pilotage Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-08-14

    ... SECURITY Coast Guard Great Lakes Pilotage Advisory Committee; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Great Lakes... of Homeland Security and the Coast Guard on matters relating to Great Lakes pilotage,...

  8. 5 CFR 7.1 - Discretion in filling vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 5 Administrative Personnel 1 2014-01-01 2014-01-01 false Discretion in filling vacancies. 7.1 Section 7.1 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES GENERAL PROVISIONS... Regulations. He shall exercise his discretion in all personnel actions solely on the basis of merit...

  9. Growth of metalloid aluminum clusters on graphene vacancies

    NASA Astrophysics Data System (ADS)

    Alnemrat, Sufian; Mayo, Dennis H.; DeCarlo, Samantha; Hooper, Joseph P.

    2016-01-01

    Ab initio simulations are used to show that graphene vacancy sites may offer a means of templated growth of metalloid aluminum clusters from their monohalide precursors. We present density functional theory and ab initio molecular dynamics simulations of the aluminum halide AlCl interacting with a graphene surface. Unlike a bare Al adatom, AlCl physisorbs weakly on vacancy-free graphene with little charge transfer and no hybridization with carbon orbitals. The barrier for diffusion of AlCl along the surface is negligible. Covalent bonding is seen only with vacancies and results in strong chemisorption and considerable distortion of the nearby lattice. Car-Parrinello molecular dynamics simulations of AlCl liquid around a graphene single vacancy show spontaneous metalloid cluster growth via a process of repeated insertion reactions. This suggests a means of templated cluster nucleation and growth on a carbon substrate and provides some confirmation for the role of a trivalent aluminum species in nucleating a ligated metalloid cluster from AlCl and AlBr solutions.

  10. 77 FR 39249 - Boston Area Maritime Security Advisory Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-07-02

    ... SECURITY Coast Guard Boston Area Maritime Security Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... the Boston Area Maritime Security Committee (AMSC) to submit their applications for membership, to the...-223-3008. SUPPLEMENTARY INFORMATION: Authority Section 102 of the Maritime Transportation Security...

  11. 75 FR 24961 - Pittsburgh Area Maritime Security Committee; Vacancies

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-06

    ... SECURITY Coast Guard Pittsburgh Area Maritime Security Committee; Vacancies AGENCY: Coast Guard, DHS... the Pittsburgh Area Maritime Security Committee (AMSC) to submit their application for membership, to... Security Act (MTSA) of 2002 (Pub. L. 107-295) added section 70112 to Title 46 of the U.S. Code,...

  12. 78 FR 21134 - Merchant Mariner Medical Advisory Committee; Vacancy

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-04-09

    ... Medical Advisory Committee (MEDMAC). MEDMAC provides advice to the United States Coast Guard on matters... SECURITY Coast Guard Merchant Mariner Medical Advisory Committee; Vacancy AGENCY: United States Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The United States Coast Guard is...

  13. Interaction of primary cascades with different atomic grain boundaries in α-Zr: An atomic scale study

    NASA Astrophysics Data System (ADS)

    Hatami, F.; Feghhi, S. A. H.; Arjhangmehr, A.; Esfandiarpour, A.

    2016-11-01

    In this paper, we investigate interaction of primary cascades with grain boundaries (GBs) in α-Zr using the atomistic-scale simulations, and intend to study the influence of different GB structures on production and evolution of defects on picosecond timescale. We observe that, contrary to the previous results in cubic metals, GBs in α-Zr are not necessarily biased toward interstitials, and can preferentially absorb vacancies. Further, in terms of energetic and kinetic behavior, we find that GBs act as defect sinks due to the substantial reduction of defect formation energies and migration barriers in close vicinity of the GB center, with either a preference toward interstitials or vacancies which depends on the atomic structure of the boundaries. Finally, using continuous ion bombardment, we investigate the stability of GBs in sever irradiation environment. The results indicate that the sink strength and efficiency of boundaries varies with increasing accumulated defects in GB region.

  14. Cascade aeroacoustics including steady loading effects

    NASA Astrophysics Data System (ADS)

    Chiang, Hsiao-Wei D.; Fleeter, Sanford

    A mathematical model is developed to analyze the effects of airfoil and cascade geometry, steady aerodynamic loading, and the characteristics of the unsteady flow field on the discrete frequency noise generation of a blade row in an incompressible flow. The unsteady lift which generates the noise is predicted with a complex first-order cascade convected gust analysis. This model was then applied to the Gostelow airfoil cascade and variations, demonstrating that steady loading, cascade solidity, and the gust direction are significant. Also, even at zero incidence, the classical flat plate cascade predictions are unacceptable.

  15. 24 CFR 880.611 - Conditions for receipt of vacancy payments.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...) or (c) of this section, as appropriate; and (3) The owner has (for 24 CFR part 883 projects, the... to the vacant unit, and (ii) The project can achieve financial soundness within a reasonable time....

  16. 24 CFR 880.611 - Conditions for receipt of vacancy payments.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...) or (c) of this section, as appropriate; and (3) The owner has (for 24 CFR part 883 projects, the... to the vacant unit, and (ii) The project can achieve financial soundness within a reasonable time....

  17. 76 FR 75899 - Announcement of Vacancy on the Osage Tribal Education Committee

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-12-05

    ... Bureau of Indian Affairs Announcement of Vacancy on the Osage Tribal Education Committee AGENCY: Bureau of Indian Education, Interior. ACTION: Notice. SUMMARY: The Bureau of Indian Education is announcing that a vacancy has occurred on the Osage Tribal Education Committee. This vacancy is the Hominy...

  18. Vacancy condensation as the precursor to passivity breakdown

    SciTech Connect

    Macdonald, D.D.

    1993-05-01

    This paper outlines the events that are envisaged to occur, according to the Point Defect Model (PDM), during ``chemically-induced`` breakdown of the barrier layer on passivated metals and alloys in aqueous environments. The essential hypothesis of the model is that the local generation of cation vacancies at the barrier layer/environment interface, due to the autocatalytic adsorption of a damaging species such as chloride ion into the oxygen vacancy structure, leads to an enhanced flux of cation vacancies across the film. If the vacancies that arrive at the metal/film interface cannot be annihilated by cation ejection from the metal, the vacancies will condense leading to the local decohesion of the barrier layer from the metal. A combination of film dissolution at the barrier layer/environment interface and residual stresses in the oxide film leads to the physical rupture of the film, marking a passivity breakdown event. The PDM accounts for a variety of empirically-established relationships for the nucleation of pits, including the fact that the breakdown voltage (V{sub c}) and induction time (t{sub ind}) are distributed quantities; that V{sub c} = V{sub c}{sup o} - blog (a{sub Cl{minus}}), where b > 2.303RT/F; and that log (t{sub ind}){alpha} 1/{Delta}V, where {Delta}V = V (applied voltage) - V{sub c}. Also, the model has been extended to account for alloying effects and, indeed, new alloys are now being designed on the basis of rules that have been derived from the PDM.

  19. Cascade Mountain Range in Oregon

    USGS Publications Warehouse

    Sherrod, David R.

    2016-01-01

    Along its Oregon segment, the Cascade Range is almost entirely volcanic in origin. The volcanoes and their eroded remnants are the visible magmatic expression of the Cascadia subduction zone, where the offshore Juan de Fuca tectonic plate is subducted beneath North America. Subduction occurs as two lithospheric plates collide, and an underthrusted oceanic plate is commonly dragged into the mantle by the pull of gravity, carrying ocean-bottom rock and sediment down to where heat and pressure expel water. As this water rises, it lowers the melting temperature in the overlying hot mantle rocks, thereby promoting melting. The molten rock supplies the volcanic arcs with heat and magma. Cascade Range volcanoes are part of the Ring of Fire, a popular term for the numerous volcanic arcs that encircle the Pacific Ocean.

  20. Bankruptcy Cascades in Interbank Markets

    PubMed Central

    Tedeschi, Gabriele; Mazloumian, Amin; Gallegati, Mauro; Helbing, Dirk

    2012-01-01

    We study a credit network and, in particular, an interbank system with an agent-based model. To understand the relationship between business cycles and cascades of bankruptcies, we model a three-sector economy with goods, credit and interbank market. In the interbank market, the participating banks share the risk of bad debits, which may potentially spread a bank’s liquidity problems through the network of banks. Our agent-based model sheds light on the correlation between bankruptcy cascades and the endogenous economic cycle of booms and recessions. It also demonstrates the serious trade-off between, on the one hand, reducing risks of individual banks by sharing them and, on the other hand, creating systemic risks through credit-related interlinkages of banks. As a result of our study, the dynamics underlying the meltdown of financial markets in 2008 becomes much better understandable. PMID:23300760

  1. Cascade Chaotic System With Applications.

    PubMed

    Zhou, Yicong; Hua, Zhongyun; Pun, Chi-Man; Chen, C L Philip

    2015-09-01

    Chaotic maps are widely used in different applications. Motivated by the cascade structure in electronic circuits, this paper introduces a general chaotic framework called the cascade chaotic system (CCS). Using two 1-D chaotic maps as seed maps, CCS is able to generate a huge number of new chaotic maps. Examples and evaluations show the CCS's robustness. Compared with corresponding seed maps, newly generated chaotic maps are more unpredictable and have better chaotic performance, more parameters, and complex chaotic properties. To investigate applications of CCS, we introduce a pseudo-random number generator (PRNG) and a data encryption system using a chaotic map generated by CCS. Simulation and analysis demonstrate that the proposed PRNG has high quality of randomness and that the data encryption system is able to protect different types of data with a high-security level.

  2. Cascade reactions in multicompartmentalized polymersomes.

    PubMed

    Peters, Ruud J R W; Marguet, Maïté; Marais, Sébastien; Fraaije, Marco W; van Hest, Jan C M; Lecommandoux, Sébastien

    2014-01-01

    Enzyme-filled polystyrene-b-poly(3-(isocyano-L-alanyl-aminoethyl)thiophene) (PS-b-PIAT) nanoreactors are encapsulated together with free enzymes and substrates in a larger polybutadiene-b-poly(ethylene oxide) (PB-b-PEO) polymersome, forming a multicompartmentalized structure, which shows structural resemblance to the cell and its organelles. An original cofactor-dependent three-enzyme cascade reaction is performed, using either compatible or incompatible enzymes, which takes place across multiple compartments. PMID:24254810

  3. Lens Coupled Quantum Cascade Laser

    NASA Technical Reports Server (NTRS)

    Hu, Qing (Inventor); Lee, Alan Wei Min (Inventor)

    2013-01-01

    Terahertz quantum cascade (QC) devices are disclosed that can operate, e.g., in a range of about 1 THz to about 10 THz. In some embodiments, QC lasers are disclosed in which an optical element (e.g., a lens) is coupled to an output facet of the laser's active region to enhance coupling of the lasing radiation from the active region to an external environment. In other embodiments, terahertz amplifier and tunable terahertz QC lasers are disclosed.

  4. Blanket optimization studies for Cascade

    SciTech Connect

    Meier, W.R.; Morse, E.C.

    1985-02-28

    A nonlinear, multivariable, blanket optimization technique is applied to the Cascade inertial confinement fusion reactor concept. The thickness of a two-zone blanket, which consists of a BeO multiplier region followed by a LiAlO/sub 2/ breeding region, is minimized subject to constraints on the tritium breeding ratio, neutron leakage, and heat generation rate in Al/SiC tendons that support the chamber wall.

  5. Cascade Defect Evolution Processes: Comparison of Atomistic Methods

    SciTech Connect

    Xu, Haixuan; Stoller, Roger E; Osetskiy, Yury N

    2013-11-01

    Determining the defect evolution beyond the molecular dynamics (MD) time scale is critical in bridging the gap between atomistic simulations and experiments. The recently developed self-evolving atomistic kinetic Monte Carlo (SEAKMC) method provides new opportunities to simulate long-term defect evolution with MD-like fidelity. In this study, SEAKMC is applied to investigate the cascade defect evolution in bcc iron. First, the evolution of a vacancy rich region is simulated and compared with results obtained using autonomous basin climbing (ABC) +KMC and kinetic activation-relaxation technique (kART) simulations. Previously, it is found the results from kART are orders of magnitude faster than ABC+KMC. The results obtained from SEAKMC are similar to kART but the time predicted is about one order of magnitude faster than kART. The fidelity of SEAKMC is confirmed by statistically relevant MD simulations at multiple higher temperatures, which proves that the saddle point sampling is close to complete in SEAKMC. The second is the irradiation-induced formation of C15 Laves phase nano-size defect clusters. In contrast to previous studies, which claim the defects can grow by capturing self-interstitials, we found these highly stable clusters can transform to <111> glissile configuration on a much longer time scale. Finally, cascade-annealing simulations using SEAKMC is compared with traditional object KMC (OKMC) method. SEAKMC predicts substantially fewer surviving defects compared with OKMC. The possible origin of this difference is discussed and a possible way to improve the accuracy of OKMC based on SEAKMC results is outlined. These studies demonstrate the atomistic fidelity of SEAKMC in comparison with other on-the-fly KMC methods and provide new information on long-term defect evolution in iron.

  6. Vacancies in ordered and disordered titanium monoxide: Mechanism of B1 structure stabilization

    SciTech Connect

    Kostenko, M.G.; Lukoyanov, A.V.; Zhukov, V.P.; Rempel, A.A.

    2013-08-15

    The electronic structure and stability of three phases of titanium monoxide TiO{sub y} with B1 type of the basic structure have been studied. Cubic phase without structural vacancies, TiO, and two phases with structural vacancies, monoclinic Ti{sub 5}O{sub 5} and cubic disordered TiO{sub 1.0}, was treated by means of first-principles calculations within the density functional theory with pseudo-potential approach based on the plane wave's basis. The ordered monoclinic phase Ti{sub 5}O{sub 5} was found to be the most stable and the cubic TiO without vacancies the less stable one. The role of structural vacancies in the titanium sublattice is to decrease the Fermi energy, the role of vacancies in the oxygen sublattice is to contribute to the appearance of Ti–Ti bonding interactions through these vacancies and to reinforce the Ti–Ti interactions close to them. Listed effects are significantly pronounced if the vacancies in the titanium and oxygen sublattices are associated in the so called “vacancy channels” which determine the formation of vacancy ordered structure of monoclinic Ti{sub 5}O{sub 5}-type. - Graphical abstract: Changes in total DOS of titanium monoxide when going from vacancy-free TiO to TiO with disordered structural vacancies and to TiO with ordered structural vacancies. Highlights: • Ordered monoclinic Ti{sub 5}O{sub 5} is the most stable phase of titanium monoxide. • Vacancy-free TiO is the less stable phase of the titanium monoxide. • Ordering of oxygen vacancies leads to the appearance of Ti–Ti bonding interactions. • Titanium vacancies contribute significantly to the decreasing of the Fermi energy.

  7. Properties of cold ions produced by synchrotron radiation and by charged particle impact

    NASA Astrophysics Data System (ADS)

    Levin, J. C.; Biedermann, C.; Cederquist, H.; O, C.-S.; Short, R. T.; Sellin, I. A.

    1989-04-01

    Argon recoil ions produced by beams of 0.8 MeV/u Cl 5+ have been detected by time-of-flight (TOF) techniques in coincidence with the loss of from one to five projectile electrons. Recoil-ion energies have been determined to be more than an order of magnitude higher than those of highly charged ions produced by unmonochromatized synchrotron radiation. Charge-state distributions, however, show similarities, suggesting that loss of projectile electrons corresponds, in some cases, to inner-shell target ionization producing vacancy cascades. In an essential improvement to the usual multinomial description of ionization in the independent-electron-ejection model, we find the inclusion of Auger vacancy cascades significantly alters the description of the recoil ion spectra corresponding to the projectile-electron loss. These conclusions are consistent with impact parameters inferred from determination of mean recoil energy.

  8. Interaction between single vacancies in graphene sheet: An ab initio calculation

    NASA Astrophysics Data System (ADS)

    Scopel, W. L.; Paz, Wendel S.; Freitas, Jair C. C.

    2016-08-01

    In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the same sublattice or in different sublattices, and the effect of changing the separation between the vacancies was also studied. Our results show that the ground state of the system is indeed magnetic, but the presence of the vacancies in the same sublattice or in different sublattices and the possible topological configurations can lead to different contributions from the π and σ orbitals to magnetism. On the other hand, our findings reveal that the net magnetic moment of the system with the two vacancies in the same sublattice move towards the value of the magnetic moment per isolated vacancy with the increase of the distance between the vacancies, which is ascribed to the different contributions due to π electrons. Moreover, it is also found that the local magnetic moments for vacancies in the same sublattice are in parallel configuration, while they have different orientations when the vacancies are created in different sublattices. So, our findings have clearly evidenced how difficult it would be to observe experimentally the emergence of magnetic order in graphene-based systems containing randomly created atomic vacancies, since the energy difference between cases of antiferromagnetic and ferromagnetic order decreases quickly with the increase in the distance separating each vacancy pair.

  9. Thermal vacancies in random alloys in the single-site mean-field approximation

    NASA Astrophysics Data System (ADS)

    Ruban, A. V.

    2016-04-01

    A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can substantially reduce the concentration of vacancies at high temperatures. The energetics of vacancies in random Cu0.5Ni0.5 alloy is considered as a numerical example illustrating the developed formalism. It is shown that the effective formation energy increases with temperature, however, in this particular system it is still below the mean value of the vacancy formation energy, which would correspond to the vacancy formation energy in a homogeneous model of a random alloy, such as given by the coherent potential approximation.

  10. Dynamics of vacancies in two-dimensional Lennard-Jones crystals

    NASA Astrophysics Data System (ADS)

    Yao, Zhenwei; Olvera de La Cruz, Monica

    2015-03-01

    Vacancies represent an important class of crystallographic defects, and their behaviors can be strongly coupled with relevant material properties. We report the rich dynamics of vacancies in two-dimensional Lennard-Jones crystals in several thermodynamic states. Specifically, we numerically observe significantly faster diffusion of the 2-point vacancy with two missing particles in comparison with other types of vacancies; it opens the possibility of doping 2-point vacancies into atomic materials to enhance atomic migration. In addition, the resulting dislocations in the healing of a long vacancy suggest the intimate connection between vacancies and topological defects that may provide an extra dimension in the engineering of defects in extensive crystalline materials for desired properties. We thank the financial support from the U.S. Department of Commerce, National Institute of Standards and Technology, the Office of the Director of Defense Research and Engineering (DDR&E) and the Air Force Office of Scientific Research.

  11. Vacancy complexes induce long-range ferromagnetism in GaN

    SciTech Connect

    Zhang, Zhenkui; Schwingenschlögl, Udo E-mail: Iman.Roqan@kaust.edu.sa; Roqan, Iman S. E-mail: Iman.Roqan@kaust.edu.sa

    2014-11-14

    By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μ{sub B}, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

  12. Vacancy–Vacancy Interaction Induced Oxygen Diffusivity Enhancement in Undoped Nonstoichiometric Ceria

    SciTech Connect

    Yuan, Fenglin; Zhang, Yanwen; Weber, William J.

    2015-05-19

    In this paper, molecular dynamics simulations and molecular static calculations have been used to systematically study oxygen vacancy transport in undoped nonstoichiometric ceria. A strong oxygen diffusivity enhancement appears in the vacancy concentration range of 2–4% over the temperature range from 1000 to 2000 K. An Arrhenius ion diffusion mechanism by vacancy hopping along the (100) direction is unambiguously identified, and an increasing trend of both the oxygen migration barrier and the prefactor with increasing vacancy concentration is observed. Within the framework of classical diffusion theory, a weak concentration dependence of the prefactor in oxygen vacancy migration is shown to be crucial for explaining the unusual fast oxygen ion migration in the low concentration range and consequently the appearance of a maximum in oxygen diffusivity. Finally, a representative (100) direction interaction model is constructed to identify long-range vacancy–vacancy interaction as the structural origin of the positive correlation between oxygen migration barrier and vacancy concentration.

  13. Increased negatively charged nitrogen-vacancy centers in fluorinated diamond

    SciTech Connect

    Cui, Shanying; Hu, Evelyn L.

    2013-07-29

    We investigated the effect of fluorine-terminated diamond surface on the charged state of shallow nitrogen vacancy defect centers (NVs). Fluorination is achieved with CF{sub 4} plasma, and the surface chemistry is confirmed with x-ray photoemission spectroscopy. Photoluminescence of these ensemble NVs reveals that fluorine-treated surfaces lead to a higher and more stable negatively charged nitrogen vacancy (NV{sup −}) population than oxygen-terminated surfaces. NV{sup −} population is estimated by the ratio of negative to neutral charged NV zero-phonon lines. Surface chemistry control of NV{sup −} density is an important step towards improving the optical and spin properties of NVs for quantum information processing and magnetic sensing.

  14. Direct transformation of vacancy voids to stacking fault tetrahedra.

    PubMed

    Uberuaga, B P; Hoagland, R G; Voter, A F; Valone, S M

    2007-09-28

    Defect accumulation is the principal factor leading to the swelling and embrittlement of materials during irradiation. It is commonly assumed that, once defect clusters nucleate, their structure remains essentially constant while they grow in size. Here, we describe a new mechanism, discovered during accelerated molecular dynamics simulations of vacancy clusters in fcc metals, that involves the direct transformation of a vacancy void to a stacking fault tetrahedron (SFT) through a series of 3D structures. This mechanism is in contrast with the collapse to a 2D Frank loop which then transforms to an SFT. The kinetics of this mechanism are characterized by an extremely large rate prefactor, tens of orders of magnitude larger than is typical of atomic processes in fcc metals.

  15. Molecular-dynamics calculation of the vacancy heat of transport

    SciTech Connect

    Schelling, Patrick K.; Ernotte, Jacques; Shokeen, Lalit; Tucker, William C.; Woods Halley, J.

    2014-07-14

    We apply the recently developed constrained-dynamics method to elucidate the thermodiffusion of vacancies in a single-component material. The derivation and assumptions used in the method are clearly explained. Next, the method is applied to compute the reduced heat of transport Q{sub v}{sup *}−h{sub fv} for vacancies in a single-component material. Results from simulations using three different Morse potentials, with one providing an approximate description of Au, and an embedded-atom model potential for Ni are presented. It is found that the reduced heat of transport Q{sub v}{sup *}−h{sub fv} may take either positive or negative values depending on the potential parameters and exhibits some dependence on temperature. It is also found that Q{sub v}{sup *}−h{sub fv} may be correlated with the activation entropy. The results are discussed in comparison with experimental and previous simulation results.

  16. Statistical investigations on nitrogen-vacancy center creation

    SciTech Connect

    Antonov, D. Häußermann, T.; Aird, A.; Wrachtrup, J.; Roth, J.; Trebin, H.-R.; Müller, C.; McGuinness, L.; Jelezko, F.; Yamamoto, T.; Isoya, J.; Pezzagna, S.; Meijer, J.

    2014-01-06

    Quantum information technologies require networks of interacting defect bits. Color centers, especially the nitrogen vacancy (NV{sup −}) center in diamond, represent one promising avenue, toward the realisation of such devices. The most successful technique for creating NV{sup −} in diamond is ion implantation followed by annealing. Previous experiments have shown that shallow nitrogen implantation (<10 keV) results in NV{sup −} centers with a yield of 0.01%–0.1%. We investigate the influence of channeling effects during shallow implantation and statistical diffusion of vacancies using molecular dynamics and Monte Carlo simulation techniques. Energy barriers for the diffusion process were calculated using density functional theory. Our simulations show that 25% of the implanted nitrogens form a NV center, which is in good agreement with our experimental findings.

  17. A Hydrogen - Vacancy Defect In Single-Crystal Silicon

    NASA Astrophysics Data System (ADS)

    Melnikov, V. V.

    2016-09-01

    Results of a theoretical study of the interaction of interstitial molecular hydrogen with vacancies and the effect of generated defects on the structural and energy characteristics of the H2-Si system are considered. Within the framework of a 5D model it has been demonstrated that the decrease of system symmetry under transition to the crystal defect structure and the increase of the rotational barrier due to the strong interaction of the molecule with a vacancy lead to the significant restructuring of H2 energy spectrum. However, when the molecule is stable its rotational degrees of freedom remain active and H2 low-lying energy levels correspond to the definite values of the angular momentum.

  18. Electronic structure of Si vacancy centers in SiC

    NASA Astrophysics Data System (ADS)

    Soykal, Oney; Dev, Pratibha; Economou, Sophia

    2015-03-01

    The spin state of silicon vacancies in SiC is a promising candidate for applications in solid state quantum information technologies due to its long coherence time at room temperature, its technological availability and wide range of polytypism. Until recently, the electronic structure of this vacancy was not well understood. We have developed a group theoretical model that correctly predicts the spin 3/2 structure seen in recent experiments for the 4H-SiC defect. We have included several different mechanisms involved in the mixing of its spin states, such as crystal field splitting, spin-orbit coupling, spin-spin coupling, strain and Jahn-Teller interactions. We have also carried out DFT calculations that support and complement our analytical results.

  19. Transition Metal and Vacancy Defect Complexes in Phosphorene

    NASA Astrophysics Data System (ADS)

    Kabir, Mukul; Babar, Rohit

    Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the first step to design spintronic material. Here, we study the adsorption of transition-metals on pristine and defected phosphorene, within density functional theory. We predict that increased transition-meal diffusivity on the pristine phosphorene would hinder controlled magnetism. In contrast, point-defects anchor the transiton-metal to reduce metal diffusivity. The di-vacancy complex is more important in this context due to their increased thermodynamic stability over the mono-vacancy. For most cases, the defect-transition metal complexes retain the intrinsic semiconducting properties, and induce a local moment. We provide a simple microscopic model which describe the local moment of these transition metal and defect complexes.

  20. Multiferroic Vacancies at Ferroelectric PbTiO3 Surfaces

    NASA Astrophysics Data System (ADS)

    Shimada, Takahiro; Wang, Jie; Araki, Yasumitsu; Mrovec, Matous; Elsässer, Christian; Kitamura, Takayuki

    2015-09-01

    Multiferroics in nanoscale dimensions are promising for novel functional device paradigms, such as magnetoelectric memories, due to an intriguing cross-coupling between coexisting ferroelectric and (anti)ferromagnetic order parameters. However, the ferroic order is inevitably destroyed below the critical dimension of several nanometers. Here, we demonstrate a new path towards atomic-size multiferroics while resolving the controversial origin of dilute ferromagnetism that unexpectedly emerges in nanoparticles of nonmagnetic ferroelectric PbTiO3 . Systematic exploration using predictive quantum-mechanical calculations demonstrates that oxygen vacancies formed at surfaces induce ferromagnetism due to local nonstoichiometry and orbital symmetry breaking. The localized character of the emerged magnetization allows an individual oxygen vacancy to act as an atomic-scale multiferroic element with a nonlinear magnetoelectric effect that involves rich ferromagnetic-antiferromagnetic-nonmagnetic phase transitions in response to switching of the spontaneous polarization.

  1. Role of nitrogen vacancies in cerium doped aluminum nitride

    NASA Astrophysics Data System (ADS)

    Majid, Abdul; Asghar, Farzana; Rana, Usman Ali; Ud-Din Khan, Salah; Yoshiya, Masato; Hussain, Fayyaz; Ahmad, Iftikhar

    2016-08-01

    In this report, a systematic density functional theory based investigation to explain the character of nitrogen vacancies in structural, electronic and magnetic properties of Ce doped wurtzite AlN is presented. The work demonstrates the modification in the properties of the material upon doping thereby addressing dopant concentration and inter-dopant distance. The presence of anionic vacancy reveals spin polarization and introduction of magnetic character in the structure. The doping produced the magnetic character in the material which was of ferromagnetic nature in most cases except the situation when dopants separated by largest distance of 5.873 Å. The calculated values of total energy and exchange energy suggested the configuration including CeAl-VN complex is more favorable and exhibits ferromagnetic ordering.

  2. Cascade defense via routing in complex networks

    NASA Astrophysics Data System (ADS)

    Xu, Xiao-Lan; Du, Wen-Bo; Hong, Chen

    2015-05-01

    As the cascading failures in networked traffic systems are becoming more and more serious, research on cascade defense in complex networks has become a hotspot in recent years. In this paper, we propose a traffic-based cascading failure model, in which each packet in the network has its own source and destination. When cascade is triggered, packets will be redistributed according to a given routing strategy. Here, a global hybrid (GH) routing strategy, which uses the dynamic information of the queue length and the static information of nodes' degree, is proposed to defense the network cascade. Comparing GH strategy with the shortest path (SP) routing, efficient routing (ER) and global dynamic (GD) routing strategies, we found that GH strategy is more effective than other routing strategies in improving the network robustness against cascading failures. Our work provides insight into the robustness of networked traffic systems.

  3. Study of Near-Neighbor Structure of Point Defects in α-FE by Displacement Cascade

    NASA Astrophysics Data System (ADS)

    Wang, Wei-Lu; Liu, Wei; Wu, Xuebang; Fang, Q. F.; Liu, C. S.; Huang, Qun-Ying; Wu, Y. C.

    2012-07-01

    Molecular dynamics simulations have been performed to study the primary damage formation in α-Fe by collision cascades in the recoil energy range 0.5-20 keV. Two near-neighbor analysis methods including the near-neighbor defect density (NPDD) analysis and cluster analysis were introduced to characterize the spatial aggregation of point defects and the morphologies of clusters, respectively. It is found that the NPDD of self-interstitial atom (SIA) and the number of Frenkel pairs show a similar variation trend, while the NPDD of vacancy exhibits a peak at shorter time than that of SIA. Furthermore, we find that the clusters of point defects exist mostly in the form of chainlike structure in the course and the end of cascades, but the proportion of chainlike clusters decreases with increasing the number of point defects included in one cluster. Therefore, the present methods are found to be effective to characterize the aggregation and the near-neighbor structure of point defects by displacement cascades at any time.

  4. Single nitrogen vacancy centers in chemical vapor deposited diamond nanocrystals.

    PubMed

    Rabeau, J R; Stacey, A; Rabeau, A; Prawer, S; Jelezko, F; Mirza, I; Wrachtrup, J

    2007-11-01

    Nanodiamond crystals containing single color centers have been grown by chemical vapor deposition (CVD). The fluorescence from individual crystallites was directly correlated with crystallite size using a combined atomic force and scanning confocal fluorescence microscope. Under the conditions employed, the optimal size for single optically active nitrogen-vacancy (NV) center incorporation was measured to be 60-70 nm. The findings highlight a strong dependence of NV incorporation on crystal size, particularly with crystals less than 50 nm in size.

  5. Indistinguishable Photons from Separated Silicon-Vacancy Centers in Diamond

    NASA Astrophysics Data System (ADS)

    Sipahigil, A.; Jahnke, K. D.; Rogers, L. J.; Teraji, T.; Isoya, J.; Zibrov, A. S.; Jelezko, F.; Lukin, M. D.

    2014-09-01

    We demonstrate that silicon-vacancy (SiV) centers in diamond can be used to efficiently generate coherent optical photons with excellent spectral properties. We show that these features are due to the inversion symmetry associated with SiV centers. The generation of indistinguishable single photons from separated emitters at 5 K is demonstrated in a Hong-Ou-Mandel interference experiment. Prospects for realizing efficient quantum network nodes using SiV centers are discussed.

  6. Quantum cascade lasers with dual-wavelength interdigitated cascades

    NASA Astrophysics Data System (ADS)

    Mosely, Trinesha S.; Straub, Axel; Gmachl, Claire; Colombelli, Raffaele; Troccoli, Mariano; Capasso, Federico; Sivco, Deborah L.; Cho, Alfred Y.

    2002-03-01

    A quantum cascade (QC) laser with a dual-wavelength interdigitated cascade is presented. Its active core consists of a stack of active regions and injectors designed for emission at one wavelength (8.0 μm) interleaved with a second stack emitting at a substantially different wavelength (9.5 μm), and the two injectors were designed to either bridge the 8.0 μm active region to the 9.5 μm one, or vice versa. Clear two-wavelength laser action is observed, demonstrating the viability of this approach to achieve multi-wavelength laser emission in the mid-infrared. Aside from providing two-wavelength operation, this laser design can also be used to test the role of charge transport in the injectors, which customarily bridge successive active regions together. We will present early results of this study. The work was partly supported by DARPA/US ARO under contract number DAAD19-00-C-0096. A. S. acknowledges the support of the Deutsche Studienstiftung. T. S. M. present address: Southern University and A&M College, Baton Rouge, LA.

  7. Vacancy-Induced Low-Energy States in Undoped Graphene.

    PubMed

    Sanyal, Sambuddha; Damle, Kedar; Motrunich, Olexei I

    2016-09-01

    We demonstrate that a nonzero concentration n_{v} of static, randomly placed vacancies in graphene leads to a density w of zero-energy quasiparticle states at the band center ε=0 within a tight-binding description with nearest-neighbor hopping t on the honeycomb lattice. We show that w remains generically nonzero in the compensated case (exactly equal number of vacancies on the two sublattices) even in the presence of hopping disorder and depends sensitively on n_{v} and correlations between vacancy positions. For low, but not-too-low, |ε|/t in this compensated case, we show that the density of states ρ(ε) exhibits a strong divergence of the form ρ_{Dyson}(ε)∼|ε|^{-1}/[log(t/|ε|)]^{(y+1)}, which crosses over to the universal low-energy asymptotic form (modified Gade-Wegner scaling) expected on symmetry grounds ρ_{GW}(ε)∼|ε|^{-1}e^{-b[log(t/|ε|)]^{2/3}} below a crossover scale ε_{c}≪t. ε_{c} is found to decrease rapidly with decreasing n_{v}, while y decreases much more slowly. PMID:27661714

  8. Strain control of oxygen vacancies in epitaxial strontium cobaltite films

    DOE PAGES

    Jeen, Hyoung Jeen; Choi, Woo Seok; Reboredo, Fernando A.; Freeland, John W.; Eres, Gyula; Lee, Ho Nyung; Petrie, Jonathan R.; Mitra, Chandrima; Meyer, Tricia L.

    2016-01-25

    In this study, the ability to manipulate oxygen anion defects rather than metal cations in complex oxides can facilitate creating new functionalities critical for emerging energy and device technologies. However, the difficulty in activating oxygen at reduced temperatures hinders the deliberate control of important defects, oxygen vacancies. Here, strontium cobaltite (SrCoOx) is used to demonstrate that epitaxial strain is a powerful tool for manipulating the oxygen vacancy concentration even under highly oxidizing environments and at annealing temperatures as low as 300 °C. By applying a small biaxial tensile strain (2%), the oxygen activation energy barrier decreases by ≈30%, resulting inmore » a tunable oxygen deficient steady-state under conditions that would normally fully oxidize unstrained cobaltite. These strain-induced changes in oxygen stoichiometry drive the cobaltite from a ferromagnetic metal towards an antiferromagnetic insulator. The ability to decouple the oxygen vacancy concentration from its typical dependence on the operational environment is useful for effectively designing oxides materials with a specific oxygen stoichiometry.« less

  9. Cu Vacancies Boost Cation Exchange Reactions in Copper Selenide Nanocrystals

    PubMed Central

    2015-01-01

    We have investigated cation exchange reactions in copper selenide nanocrystals using two different divalent ions as guest cations (Zn2+ and Cd2+) and comparing the reactivity of close to stoichiometric (that is, Cu2Se) nanocrystals with that of nonstoichiometric (Cu2–xSe) nanocrystals, to gain insights into the mechanism of cation exchange at the nanoscale. We have found that the presence of a large density of copper vacancies significantly accelerated the exchange process at room temperature and corroborated vacancy diffusion as one of the main drivers in these reactions. Partially exchanged samples exhibited Janus-like heterostructures made of immiscible domains sharing epitaxial interfaces. No alloy or core–shell structures were observed. The role of phosphines, like tri-n-octylphosphine, in these reactions, is multifaceted: besides acting as selective solvating ligands for Cu+ ions exiting the nanoparticles during exchange, they also enable anion diffusion, by extracting an appreciable amount of selenium to the solution phase, which may further promote the exchange process. In reactions run at a higher temperature (150 °C), copper vacancies were quickly eliminated from the nanocrystals and major differences in Cu stoichiometries, as well as in reactivities, between the initial Cu2Se and Cu2–xSe samples were rapidly smoothed out. These experiments indicate that cation exchange, under the specific conditions of this work, is more efficient at room temperature than at higher temperature. PMID:26140622

  10. Oxygen vacancies and ferromagnetism in Co-doped anatase

    NASA Astrophysics Data System (ADS)

    Jaffe, John

    2005-03-01

    Cobalt-doped titanium dioxide, or CTO, has emerged in the past few years as a semiconducting, transparent, room-temperature ferromagnet. Very recently it has been shown that the magnetism in anatase-structure CTO often originates in surface nanoparticles or Co-rich regions that have a much-enhanced substitutional Co content up to 40% of Ti sites, so that magnetic CTO is not a true dilute magnetic semiconductor (DMS), but rather a fairly high-density spin system. In this work we describe a computational study of Co-rich CTO using the Generalized Gradient Approximation (GGA) to density functional theory (DFT) within the supercell model. Our total energy calculations show a strong tendency for Co-atom clustering or segregation on Ti sites. There is also a strong tendency for the oxygen vacancies to form complexes with the Co atoms. In addition, we find that the oxygen stoichiometry plays an essential role in determining the system's magnetic order. The largest ordered moments require at least enough oxygen vacancies to put all of the Co atoms in the +2 charge state, as they indeed appear to be experimentally, so that the conventional DMS mechanism could only apply via n-type carriers. We find a small but not negligible spin density associated with Ti atoms near the vacancy sites, suggesting an F-center-mediated interaction between the much larger Co moments.

  11. Deuterium thermal desorption from vacancy clusters in tungsten

    NASA Astrophysics Data System (ADS)

    Ryabtsev, S.; Gasparyan, Yu.; Zibrov, M.; Shubina, A.; Pisarev, A.

    2016-09-01

    Deuterium interaction with vacancy clusters in tungsten was studied by means of thermal desorption spectroscopy (TDS). A recrystallized W foil was used as a sample, and the vacancy clusters were formed in the bulk by irradiation with 10 keV/D ions to the fluence of 3 × 1019 D/m2 and subsequent annealing at the temperature of 800 K. Then the sample was loaded with deuterium (0.67 keV/D ions with a fluence of 1 × 1019 D/m2), and TDS measurements with varying heating rates β in the range of 0.25-4 K/s were performed. The high temperature peak with the maximum at around 700 K was attributed to deuterium desorption from vacancy clusters and the detrapping energy for this type of defects was determined from the slope of the Arrhenius-like plot ln (β / Tm2) versus 1 /Tm , where Tm is the peak position. The detrapping energy calculated this way is 2.10 ± 0.02 eV.

  12. How sesquiterpenes modulate signaling cascades in cancers.

    PubMed

    Jabeen, S; Qureshi, M Z; Attar, R; Aslam, A; Kanwal, S; Khalid, S; Qureshi, J M; Aras Perk, A; Farooqi, A A; Ismail, M

    2016-01-01

    Data obtained from high-throughput technologies has started to shed light on the interplay between signal transduction cascades and chromatin modifications thus adding another layer of complexity to the already complex regulation of the protein network. Based on the insights gleaned from almost a decade of research, it has now been convincingly revealed that sesquiterpenes effectively modulated different intracellular signaling cascades in different cancers. In this review we summarize how sesquiterpenes mediated Wnt, Shh, Notch and TRAIL induced signaling cascades. PMID:27453282

  13. Hydraulic machine with non-uniform cascade

    NASA Astrophysics Data System (ADS)

    Haluza, M.; Pochylý, F.; Habán, V.

    2012-11-01

    In this article is introduced the sentence of an extension of operational zone of hydraulic machines. The problems of its extending is based on the design of non-uniform cascade. The non-uniform cascade is connected with other factors. The change of own frequency of the runner of a hydraulic machine and pressure pulsations. The suitable construction of non-uniform cascade is introduced on the results of computational simulation and experiment.

  14. Cascade photo production at CLAS

    SciTech Connect

    Goetz, John; Hicks, Kenneth H.

    2014-09-01

    The famous discovery of the Omega in 1964 put the quark model on firm ground and since then a lot of effort has been spent on mapping out the baryonic and mesonic states. Over the following decades, many excited baryons with light quarks (up, down and strange) have been measured, but by most predictions, only a small percentage of those expected have been found. In this talk, I will discuss a newly developing technique using an (unflavored) photon beam to excite protons to doubly-strange "Cascade" (Xi) states. Advantages of such an experiment and associated difficulties will be presented, along with recent results from the CLAS detector at Jefferson Lab in Virginia.

  15. Boise Cascade: INEL solar home

    NASA Astrophysics Data System (ADS)

    Liebelt, K. H.; Novick, A. H.; Mills, J. I.

    1981-07-01

    The operating data on the Bosie Cascade-INEL solar homes located in Boise and Idaho Falls, Idaho, are summarized for the period from July 1, 1980 through March 31, 1981. All three major system functions are discussed: space heating, domestic hot water heating, and space cooling. In addition, the update data acquisition system, which allows for simultaneous acquisition and analysis of data, and also the new data reduction and analysis capabilities are discussed. The general performance of the houses during the reporting period is summarized, but it is beyond the scope of this report to present a detailed analysis of the data or to completely address existing data anomalies.

  16. WHISTLER TURBULENCE FORWARD CASCADE VERSUS INVERSE CASCADE: THREE-DIMENSIONAL PARTICLE-IN-CELL SIMULATIONS

    SciTech Connect

    Chang, Ouliang; Gary, S. Peter; Wang, Joseph E-mail: pgary@lanl.gov

    2015-02-20

    We present the results of the first fully three-dimensional particle-in-cell simulations of decaying whistler turbulence in a magnetized, homogeneous, collisionless plasma in which both forward cascades to shorter wavelengths, and inverse cascades to longer wavelengths are allowed to proceed. For the electron beta β {sub e} = 0.10 initial value considered here, the early-time rate of inverse cascade is very much smaller than the rate of forward cascade, so that at late times the fluctuation energy in the regime of the inverse cascade is much weaker than that in the forward cascade regime. Similarly, the wavevector anisotropy in the inverse cascade regime is much weaker than that in the forward cascade regime.

  17. Dynamics and structure of energetic displacement cascades

    SciTech Connect

    Averback, R.S.; Diaz de la Rubia, T.; Benedek, R.

    1987-12-01

    This paper summarizes recent progress in the understanding of energetic displacement cascades and the primary state of damage in metals. On the theoretical side, the availability of supercomputers has greatly enhanced our ability to simulate cascades by molecular dynamics. Recent application of this simulation technique to Cu and Ni provides new insight into the dynamics of cascade processes. On the experimental side, new data on ion beam mixing and in situ electron microscopy studies of ion damage at low temperatures reveal the role of the thermodynamic properties of the material on cascade dynamics and structure. 38 refs., 9 figs.

  18. Unsteady transonic flow over cascade blades

    NASA Technical Reports Server (NTRS)

    Surampudi, S. P.; Adamczyk, J. J.

    1986-01-01

    An attempt is made to develop an efficient staggered cascade blade unsteady aerodynamics model for the neighborhood of March 1, representing the blade row by a rectilinear two-dimensional cascade of thin, flat plate airfoils. The equations of motion are derived on the basis of linearized transonic small perturbation theory, and an analytical solution is obtained by means of the Wiener-Hopf procedure. Making use of the transonic similarity law, the results obtained are compared with those of other linearized cascade analyses. A parametric study is conducted to find the effects of reduced frequency, stagger angle, solidity, and the location of the pitching axis on cascade stability.

  19. Contingency Analysis of Cascading Line Outage Events

    SciTech Connect

    Thomas L Baldwin; Magdy S Tawfik; Miles McQueen

    2011-03-01

    As the US power systems continue to increase in size and complexity, including the growth of smart grids, larger blackouts due to cascading outages become more likely. Grid congestion is often associated with a cascading collapse leading to a major blackout. Such a collapse is characterized by a self-sustaining sequence of line outages followed by a topology breakup of the network. This paper addresses the implementation and testing of a process for N-k contingency analysis and sequential cascading outage simulation in order to identify potential cascading modes. A modeling approach described in this paper offers a unique capability to identify initiating events that may lead to cascading outages. It predicts the development of cascading events by identifying and visualizing potential cascading tiers. The proposed approach was implemented using a 328-bus simplified SERC power system network. The results of the study indicate that initiating events and possible cascading chains may be identified, ranked and visualized. This approach may be used to improve the reliability of a transmission grid and reduce its vulnerability to cascading outages.

  20. Tri-bimaximal Mixing from Cascades

    SciTech Connect

    Takahashi, Ryo

    2008-11-23

    We investigate fermion mass matrices of the cascade form which lead to the tri-bimaximal mixing in the lepton sector. The cascade neutrino matrix predicts a parameter-independent relation among the observables, which are the neutrino mixing angles and mass squared differences. The relation predicts that the atmospheric neutrino mixing angle is close to maximal. We also study phenomenological aspect of the cascade form in supersymmetric theory, which are lepton flavor violation and thermal leptogenesis. A dynamical realivation of the cascade mass matrix are also presented in U(1) flavor theory.

  1. Physics of interband cascade lasers

    NASA Astrophysics Data System (ADS)

    Vurgaftman, I.; Bewley, W. W.; Merritt, C. D.; Canedy, C. L.; Kim, C. S.; Abell, J.; Meyer, J. R.; Kim, M.

    2012-01-01

    The interband cascade laser (ICL) is a unique device concept that combines the effective parallel connection of its multiple-quantum-well active regions, interband active transitions, and internal generation of electrons and holes at a semimetallic interface within each stage of the device. The internal generation of carriers becomes effective under bias, and the role of electrical injection is to replenish the carriers consumed by recombination processes. Major strides have been made toward fundamentally understanding the rich and intricate ICL physics, which has in turn led to dramatic improvements in the device performance. In this article, we review the physical principles of the ICL operation and designs of the active region, electron and hole injectors, and optical waveguide. The results for state-of- the-art ICLs spanning the 3-6 μm wavelength range are also briefly reviewed. The cw threshold input powers at room temperature are more than an order of magnitude lower than those for quantum cascade lasers throughout the mid-IR spectral range. This will lengthen battery lifetimes and greatly relax packaging and size/weight requirements for fielded sensing systems.

  2. Multifunctional Cascaded Metamaterials: Integrated Transmitarrays

    NASA Astrophysics Data System (ADS)

    Elsakka, Amr A.; Asadchy, Viktar S.; Faniayeu, Ihar A.; Tcvetkova, Svetlana N.; Tretyakov, Sergei A.

    2016-10-01

    Control of electromagnetic waves using engineered materials is very important in a wide range of applications, therefore there is always a continuous need for new and more efficient solutions. Known natural and artificial materials and surfaces provide a particular functionality in the frequency range they operate but cast a "shadow" and produce reflections at other frequencies. Here, we introduce a concept of multifunctional engineered materials that possess different predetermined functionalities at different frequencies. Such response can be accomplished by cascading metasurfaces (thin composite layers) that are designed to perform a single operation at the desired frequency and are transparent elsewhere. Previously, out-of-band transparent metasurfaces for control over reflection and absorption were proposed. In this paper, to complete the full set of functionalities for wave control, we synthesize transmitarrays that tailor transmission in a desired way, being "invisible" beyond the operational band. The designed transmitarrays for wavefront shaping and anomalous refraction are tested numerically and experimentally. To demonstrate our concept of multifunctional engineered materials, we have designed a cascade of three metasurfaces that performs three different functions for waves at different frequencies. Remarkably, applied to volumetric metamaterials, our concept can enable a single composite possessing desired multifunctional response.

  3. Lifespans of Cascade Arc volcanoes

    NASA Astrophysics Data System (ADS)

    Calvert, A. T.

    2015-12-01

    Compiled argon ages reveal inception, eruptive episodes, ages, and durations of Cascade stratovolcanoes and their ancestral predecessors. Geologic mapping and geochronology show that most Cascade volcanoes grew episodically on multiple scales with periods of elevated behavior lasting hundreds of years to ca. 100 kyr. Notable examples include the paleomag-constrained, few-hundred-year-long building of the entire 15-20 km3 Shastina edifice at Mt. Shasta, the 100 kyr-long episode that produced half of Mt. Rainier's output, and the 30 kyr-long episode responsible for all of South and Middle Sister. Despite significant differences in timing and rates of construction, total durations of active and ancestral volcanoes at discrete central-vent locations are similar. Glacier Peak, Mt. Rainier, Mt. Adams, Mt. Hood, and Mt. Mazama all have inception ages of 400-600 ka. Mt. St. Helens, Mt. Jefferson, Newberry Volcano, Mt. Shasta and Lassen Domefield have more recent inception ages of 200-300 ka. Only the Sisters cluster and Mt. Baker have established eruptive histories spanning less than 50 kyr. Ancestral volcanoes centered 5-20 km from active stratocones appear to have similar total durations (200-600 kyr), but are less well exposed and dated. The underlying mechanisms governing volcano lifecycles are cryptic, presumably involving tectonic and plumbing changes and perhaps circulation cycles in the mantle wedge, but are remarkably consistent along the arc.

  4. Cascade Harvest’ red raspberry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Cascade Harvest’ is a new floricane fruiting raspberry cultivar (Rubus idaeus L.) jointly released by Washington State University (WSU), Oregon State University (OSU) and the U.S. Department of Agriculture (USDA). ‘Cascade Harvest’ produces a high yield of large, firm fruit suited to machine harves...

  5. Aerodynamics of a linear oscillating cascade

    NASA Technical Reports Server (NTRS)

    Buffum, Daniel H.; Fleeter, Sanford

    1990-01-01

    The steady and unsteady aerodynamics of a linear oscillating cascade are investigated using experimental and computational methods. Experiments are performed to quantify the torsion mode oscillating cascade aerodynamics of the NASA Lewis Transonic Oscillating Cascade for subsonic inlet flowfields using two methods: simultaneous oscillation of all the cascaded airfoils at various values of interblade phase angle, and the unsteady aerodynamic influence coefficient technique. Analysis of these data and correlation with classical linearized unsteady aerodynamic analysis predictions indicate that the wind tunnel walls enclosing the cascade have, in some cases, a detrimental effect on the cascade unsteady aerodynamics. An Euler code for oscillating cascade aerodynamics is modified to incorporate improved upstream and downstream boundary conditions and also the unsteady aerodynamic influence coefficient technique. The new boundary conditions are shown to improve the unsteady aerodynamic influence coefficient technique. The new boundary conditions are shown to improve the unsteady aerodynamic predictions of the code, and the computational unsteady aerodynamic influence coefficient technique is shown to be a viable alternative for calculation of oscillating cascade aerodynamics.

  6. Cascading costs: an economic nitrogen cycle.

    PubMed

    Moomaw, William R; Birch, Melissa B L

    2005-09-01

    The chemical nitrogen cycle is becoming better characterized in terms of fluxes and reservoirs on a variety of scales. Galloway has demonstrated that reactive nitrogen can cascade through multiple ecosystems causing environmental damage at each stage before being denitrified to N(2). We propose to construct a parallel economic nitrogen cascade (ENC) in which economic impacts of nitrogen fluxes can be estimated by the costs associated with each stage of the chemical cascade. Using economic data for the benefits of damage avoided and costs of mitigation in the Chesapeake Bay basin, we have constructed an economic nitrogen cascade for the region. Since a single ton of nitrogen can cascade through the system, the costs also cascade. Therefore evaluating the benefits of mitigating a ton of reactive nitrogen released needs to consider the damage avoided in all of the ecosystems through which that ton would cascade. The analysis reveals that it is most cost effective to remove a ton of nitrogen coming from combustion since it has the greatest impact on human health and creates cascading damage through the atmospheric, terrestrial, aquatic and coastal ecosystems. We will discuss the implications of this analysis for determining the most cost effective policy option for achieving environmental quality goals.

  7. Cascading costs: an economic nitrogen cycle.

    PubMed

    Moomaw, William R; Birch, Melissa B L

    2005-12-01

    The chemical nitrogen cycle is becoming better characterized in terms of fluxes and reservoirs on a variety of scales. Galloway has demonstrated that reactive nitrogen can cascade through multiple ecosystems causing environmental damage at each stage before being denitrified to N2. We propose to construct a parallel economic nitrogen cascade (ENC) in which economic impacts of nitrogen fluxes can be estimated by the costs associated with each stage of the chemical cascade. Using economic data for the benefits of damage avoided and costs of mitigation in the Chesapeake Bay basin, we have constructed an economic nitrogen cascade for the region. Since a single tonne of nitrogen can cascade through the system, the costs also cascade. Therefore evaluating the benefits of mitigating a tonne of reactive nitrogen released needs to consider the damage avoided in all of the ecosystems through which that tonne would cascade. The analysis reveals that it is most cost effective to remove a tonne of nitrogen coming from combustion since it has the greatest impact on human health and creates cascading damage through the atmospheric, terrestrial, aquatic and coastal ecosystems. We will discuss the implications of this analysis for determining the most cost effective policy option for achieving environmental quality goals.

  8. Tailoring oxygen vacancies at ZnO( 1 1 ¯ 00 ) surface: An ab initio study

    NASA Astrophysics Data System (ADS)

    Korir, K. K.; Catellani, A.; Cicero, G.

    2016-09-01

    Oxygen vacancies in ZnO crystals have significant impacts on its properties and applications. On the basis of ab initio results, we describe the oxygen vacancy distribution and diffusion paths away from the ZnO( 1 1 ¯ 00 ) surface, aiming to elucidate thermodynamics and kinetic stability of the vacancies and a possible control mechanism. In view of defect engineering and sensor applications, we propose efficient routes to chemically control the equilibrium concentration of the oxygen vacancies at ZnO surfaces by exposure to specific reactive gases: we show that the oxygen vacancy concentration can be increased using sulfur oxide as post-growth treatment, while under exposure to ozone, no significant amount of oxygen vacancies can be sustained on the surface.

  9. Large variation of vacancy formation energies in the surface of crystalline ice.

    PubMed

    Watkins, M; Pan, D; Wang, E G; Michaelides, A; VandeVondele, J; Slater, B

    2011-10-01

    Resolving the atomic structure of the surface of ice particles within clouds, over the temperature range encountered in the atmosphere and relevant to understanding heterogeneous catalysis on ice, remains an experimental challenge. By using first-principles calculations, we show that the surface of crystalline ice exhibits a remarkable variance in vacancy formation energies, akin to an amorphous material. We find vacancy formation energies as low as ~0.1-0.2 eV, which leads to a higher than expected vacancy concentration. Because a vacancy's reactivity correlates with its formation energy, ice particles may be more reactive than previously thought. We also show that vacancies significantly reduce the formation energy of neighbouring vacancies, thus facilitating pitting and contributing to pre-melting and quasi-liquid layer formation. These surface properties arise from proton disorder and the relaxation of geometric constraints, which suggests that other frustrated materials may possess unusual surface characteristics.

  10. Lifetime of Ionic Vacancy Created in Redox Electrode Reaction Measured by Cyclotron MHD Electrode

    PubMed Central

    Sugiyama, Atsushi; Morimoto, Ryoichi; Osaka, Tetsuya; Mogi, Iwao; Asanuma, Miki; Miura, Makoto; Oshikiri, Yoshinobu; Yamauchi, Yusuke; Aogaki, Ryoichi

    2016-01-01

    The lifetimes of ionic vacancies created in ferricyanide-ferrocyanide redox reaction have been first measured by means of cyclotron magnetohydrodynamic electrode, which is composed of coaxial cylinders partly exposed as electrodes and placed vertically in an electrolytic solution under a vertical magnetic field, so that induced Lorentz force makes ionic vacancies circulate together with the solution along the circumferences. At low magnetic fields, due to low velocities, ionic vacancies once created become extinct on the way of returning, whereas at high magnetic fields, in enhanced velocities, they can come back to their initial birthplaces. Detecting the difference between these two states, we can measure the lifetime of ionic vacancy. As a result, the lifetimes of ionic vacancies created in the oxidation and reduction are the same, and the intrinsic lifetime is 1.25 s, and the formation time of nanobubble from the collision of ionic vacancies is 6.5 ms. PMID:26791269

  11. Correlation between crystallinity and oxygen vacancy formation in In-Ga-Zn oxide

    NASA Astrophysics Data System (ADS)

    Hiramatsu, Tomoki; Nakashima, Motoki; Kikuchi, Erumu; Ishihara, Noritaka; Tsubuku, Masashi; Dairiki, Koji; Yamazaki, Shunpei

    2016-02-01

    We study the effect of indium-gallium-zinc oxide (IGZO) crystallinity on oxygen vacancies that play an important role in the characteristics of IGZO-based devices. Optical and electrical measurements revealed that deep defect levels due to oxygen vacancies are largely eliminated in c-axis-aligned crystal IGZO (CAAC-IGZO), which has increased crystallinity without clear grain boundaries. In this study, the correlation between crystallinity and oxygen vacancy formation has been examined by first-principles calculations to investigate the effect of oxygen vacancies in IGZO. Furthermore, the likelihood of oxygen vacancy formation at an edge portion of single-crystal IGZO has been verified by observations of oxygen atoms at the edge region of the IGZO film by annular bright-field scanning transmission electron microscopy (ABF-STEM). Experimental and calculation results show that the high crystallinity of IGZO is important for the inhibition of oxygen vacancies.

  12. Vacancy dynamic in Ni-Mn-Ga ferromagnetic shape memory alloys

    NASA Astrophysics Data System (ADS)

    Merida, D.; García, J. A.; Sánchez-Alarcos, V.; Pérez-Landazábal, J. I.; Recarte, V.; Plazaola, F.

    2014-06-01

    Vacancies control any atomic ordering process and consequently most of the order-dependent properties of the martensitic transformation in ferromagnetic shape memory alloys. Positron annihilation spectroscopy demonstrates to be a powerful technique to study vacancies in NiMnGa alloys quenched from different temperatures and subjected to post-quench isothermal annealing treatments. Considering an effective vacancy type the temperature dependence of the vacancy concentration has been evaluated. Samples quenched from 1173 K show a vacancy concentration of 1100 ± 200 ppm. The vacancy migration and formation energies have been estimated to be 0.55 ± 0.05 eV and 0.90 ± 0.07 eV, respectively.

  13. Vacancy dynamic in Ni-Mn-Ga ferromagnetic shape memory alloys

    SciTech Connect

    Merida, D.; Sánchez-Alarcos, V.; Pérez-Landazábal, J. I.; Recarte, V.; Plazaola, F.

    2014-06-09

    Vacancies control any atomic ordering process and consequently most of the order-dependent properties of the martensitic transformation in ferromagnetic shape memory alloys. Positron annihilation spectroscopy demonstrates to be a powerful technique to study vacancies in NiMnGa alloys quenched from different temperatures and subjected to post-quench isothermal annealing treatments. Considering an effective vacancy type the temperature dependence of the vacancy concentration has been evaluated. Samples quenched from 1173 K show a vacancy concentration of 1100 ± 200 ppm. The vacancy migration and formation energies have been estimated to be 0.55 ± 0.05 eV and 0.90 ± 0.07 eV, respectively.

  14. Cascade amps for increased subsystem gain

    NASA Astrophysics Data System (ADS)

    Galla, Timothy J.

    1990-05-01

    Selecting cascadable TO-8 amplifiers integrated onto microstrip circuit boards is considered from the point of view of cascaded circuit design techniques and performance characteristics. Cascaded assemblies and circuit boards used in cascaded-amplifier applications are presented. It is noted that TO-8 package constrains allow as many as three transistor stages per housing, utilizing either passive or active biasing with choke decoupling; these configurations can achieve broadband performance with small-signal gain of 15 to 20 dB. Where higher gain levels are required, TO-8 amplifiers can be cascaded as gain blocks and assembled into aluminum housing with connectors. Increased reflection losses resulting in a higher voltage standing wave ratio are analyzed, along with noise minimization techniques. A model showing how to find a TO-8 amplifier's noise figure, input power, and third-order intercept point is described.

  15. MAPK Cascades in Guard Cell Signal Transduction

    PubMed Central

    Lee, Yuree; Kim, Yun Ju; Kim, Myung-Hee; Kwak, June M.

    2016-01-01

    Guard cells form stomata on the epidermis and continuously respond to endogenous and environmental stimuli to fine-tune the gas exchange and transpirational water loss, processes which involve mitogen-activated protein kinase (MAPK) cascades. MAPKs form three-tiered kinase cascades with MAPK kinases and MAPK kinase kinases, by which signals are transduced to the target proteins. MAPK cascade genes are highly conserved in all eukaryotes, and they play crucial roles in myriad developmental and physiological processes. MAPK cascades function during biotic and abiotic stress responses by linking extracellular signals received by receptors to cytosolic events and gene expression. In this review, we highlight recent findings and insights into MAPK-mediated guard cell signaling, including the specificity of MAPK cascades and the remaining questions. PMID:26904052

  16. MAPK Cascades in Guard Cell Signal Transduction.

    PubMed

    Lee, Yuree; Kim, Yun Ju; Kim, Myung-Hee; Kwak, June M

    2016-01-01

    Guard cells form stomata on the epidermis and continuously respond to endogenous and environmental stimuli to fine-tune the gas exchange and transpirational water loss, processes which involve mitogen-activated protein kinase (MAPK) cascades. MAPKs form three-tiered kinase cascades with MAPK kinases and MAPK kinase kinases, by which signals are transduced to the target proteins. MAPK cascade genes are highly conserved in all eukaryotes, and they play crucial roles in myriad developmental and physiological processes. MAPK cascades function during biotic and abiotic stress responses by linking extracellular signals received by receptors to cytosolic events and gene expression. In this review, we highlight recent findings and insights into MAPK-mediated guard cell signaling, including the specificity of MAPK cascades and the remaining questions.

  17. MAPK Cascades in Guard Cell Signal Transduction.

    PubMed

    Lee, Yuree; Kim, Yun Ju; Kim, Myung-Hee; Kwak, June M

    2016-01-01

    Guard cells form stomata on the epidermis and continuously respond to endogenous and environmental stimuli to fine-tune the gas exchange and transpirational water loss, processes which involve mitogen-activated protein kinase (MAPK) cascades. MAPKs form three-tiered kinase cascades with MAPK kinases and MAPK kinase kinases, by which signals are transduced to the target proteins. MAPK cascade genes are highly conserved in all eukaryotes, and they play crucial roles in myriad developmental and physiological processes. MAPK cascades function during biotic and abiotic stress responses by linking extracellular signals received by receptors to cytosolic events and gene expression. In this review, we highlight recent findings and insights into MAPK-mediated guard cell signaling, including the specificity of MAPK cascades and the remaining questions. PMID:26904052

  18. The Geant4 Bertini Cascade

    SciTech Connect

    Wright, D. H.; Kelsey, M. H.

    2015-12-01

    One of the medium energy hadron–nucleus interaction models in the Geant4 simulation toolkit is based partly on the Bertini intranuclear cascade model. Since its initial appearance in the toolkit, this model has been largely re-written in order to extend its physics capabilities and to reduce its memory footprint. Physics improvements include extensions in applicable energy range and incident particle types, and improved hadron–nucleon cross-sections and angular distributions. Interfaces have also been developed which allow the model to be coupled with other Geant4 models at lower and higher energies. The inevitable speed reductions due to enhanced physics have been mitigated by memory and CPU efficiency improvements. Details of these improvements, along with selected comparisons of the model to data, are discussed.

  19. The Geant4 Bertini Cascade

    NASA Astrophysics Data System (ADS)

    Wright, D. H.; Kelsey, M. H.

    2015-12-01

    One of the medium energy hadron-nucleus interaction models in the GEANT4 simulation toolkit is based partly on the Bertini intranuclear cascade model. Since its initial appearance in the toolkit, this model has been largely re-written in order to extend its physics capabilities and to reduce its memory footprint. Physics improvements include extensions in applicable energy range and incident particle types, and improved hadron-nucleon cross-sections and angular distributions. Interfaces have also been developed which allow the model to be coupled with other GEANT4 models at lower and higher energies. The inevitable speed reductions due to enhanced physics have been mitigated by memory and CPU efficiency improvements. Details of these improvements, along with selected comparisons of the model to data, are discussed.

  20. Compact Quantum Cascade Laser Transmitter

    SciTech Connect

    Anheier, Norman C.; Hatchell, Brian K.; Gervais, Kevin L.; Wojcik, Michael D.; Krishnaswami, Kannan; Bernacki, Bruce E.

    2009-04-01

    ): In this paper we present design considerations, thermal and optical modeling results, and device performance for a ruggedized, compact laser transmitter that utilizes a room temperature quantum cascade (QC) laser source. The QC laser transmitter is intended for portable mid-infrared (3-12 µm) spectroscopy applications, where the atmospheric transmission window is relatively free of water vapor interference and where the molecular rotational vibration absorption features can be used to detect and uniquely identify chemical compounds of interest. Initial QC laser-based sensor development efforts were constrained by the complications of cryogenic operation. However, improvements in both QC laser designs and fabrication processes have provided room-temperature devices that now enable significant miniaturization and integration potential for national security, environmental monitoring, atmospheric science, and industrial safety applications.

  1. Cascades in interdependent flow networks

    NASA Astrophysics Data System (ADS)

    Scala, Antonio; De Sanctis Lucentini, Pier Giorgio; Caldarelli, Guido; D'Agostino, Gregorio

    2016-06-01

    In this manuscript, we investigate the abrupt breakdown behavior of coupled distribution grids under load growth. This scenario mimics the ever-increasing customer demand and the foreseen introduction of energy hubs interconnecting the different energy vectors. We extend an analytical model of cascading behavior due to line overloads to the case of interdependent networks and find evidence of first order transitions due to the long-range nature of the flows. Our results indicate that the foreseen increase in the couplings between the grids has two competing effects: on the one hand, it increases the safety region where grids can operate without withstanding systemic failures; on the other hand, it increases the possibility of a joint systems' failure.

  2. Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

    NASA Astrophysics Data System (ADS)

    Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep; Lloyd, J. R.

    2016-05-01

    Two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) were conducted to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se2 (CIGS) and Cu2ZnSn(S, Se)4 (CZTSSe or CZTS) via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases the equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick's second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. According to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.

  3. Displacement cascades in Fesbnd Nisbnd Mnsbnd Cu alloys: RVP model alloys

    NASA Astrophysics Data System (ADS)

    Terentyev, D.; Zinovev, A.; Bonny, G.

    2016-07-01

    Primary damage due to displacement cascades (10-100 keV) has been assessed in Fesbnd 1%Mnsbnd 1%Ni-0.5%Cu and its binary alloys by molecular dynamics (MD), using a recent interatomic potential, specially developed to address features of the Fesbnd Mnsbnd Nisbnd Cu system in the dilute limit. The latter system represents the model matrix for reactor pressure vessel steels. The applied potential reproduces major interaction features of the solutes with point defects in the binary, ternary and quaternary dilute alloys. As compared to pure Fe, the addition of one type of a solute or all solutes together does not change the major characteristics of primary damage. However, the chemical structure of the self-interstitial defects is strongly sensitive to the presence and distribution of Mn and Cu in the matrix. 20 keV cascades were also studied in the Fesbnd Nisbnd Mnsbnd Cu matrix containing <100> dislocation loops (with density of 1024 m-3 and size 2 nm). Two solute distributions were investigated, namely: a random one and one obtained by Metropolis Monte Carlo simulations from our previous work. The presence of the loops did not affect the defect production efficiency but slightly reduced the fraction of isolated self-interstitials and vacancies. The cascade event led to the transformation of the loops into ½<111> glissile configurations with a success rate of 10% in the matrix with random solute distribution, while all the pre-created loops remain stable if the alloy's distribution was applied using the Monte-Carlo method. This suggests that solute segregation to loops "stabilizes" the pre-existing loops against transformation or migration induced by collision cascades.

  4. Molecular dynamics simulations of irradiation cascades in alpha-zirconium under macroscopic strain

    NASA Astrophysics Data System (ADS)

    Di, Sali; Yao, Zhongwen; Daymond, Mark R.; Gao, Fei

    2013-05-01

    Numerous computer simulation studies have been performed on the radiation damage of zirconium. In contrast to most of the work in the literature which has focused on the effects of temperature and recoil energy on defect production and defect clustering, we have developed a computational model to consider the influence of elastic strain field on the formation of defects and their clusters, as strain is commonly present in a real reactor environment. In this work, irradiation induced displacement cascades in alpha-zirconium experiencing a macroscopic strain have been studied by molecular dynamics (MD) simulations using a many-body interatomic potential. The external strain mainly affects the size of defect clusters rather than the total number of defects. The sizes of interstitial and vacancy clusters respond differently to the external strain conditions.

  5. Oxygen vacancy ordering within anion-deficient Ceria

    SciTech Connect

    Hull, S.; Norberg, S.T.; Ahmed, I.; Eriksson, S.G.; Marrocchelli, D.; Madden, P.A.

    2009-10-15

    The structural properties of anion deficient ceria, CeO{sub 2-{delta}}, have been studied as a function of oxygen partial pressure, p(O{sub 2}), over the range 0>=log{sub 10p}(O{sub 2})>=-18.9 at 1273(2) K using the neutron powder diffraction technique. Rietveld refinement of the diffraction data collected on decreasing p(O{sub 2}) showed increases in the cubic lattice parameter, a, the oxygen nonstoichiometry, delta, and the isotropic thermal vibration parameters, u{sub Ce} and u{sub O}, starting at log{sub 10p}(O{sub 2}){approx}-11. The increases are continuous, but show a distinct kink at log{sub 10p}(O{sub 2}){approx}-14.5. Analysis of the total scattering (Bragg plus diffuse components) using reverse Monte Carlo (RMC) modelling indicates that the O{sup 2-} vacancies preferentially align as pairs in the <111> cubic directions as the degree of nonstoichiometry increases. This behaviour is discussed with reference to the chemical crystallography of the CeO{sub 2}-Ce{sub 2}O{sub 3} system at ambient temperature and, in particular, to the nature of the long-range ordering of O{sup 2-} vacancies within the crystal structure of Ce{sub 7}O{sub 12}. - Graphical abstract: Partial radial distribution function for oxygen vacancies within CeO{sub 1.710} at 1273 K (solid line) showing the increased tendency for local ordering in <111> directions compared to a random distribution (dashed line).

  6. Mobility of vacancies under deformation and their effect on the elastic properties of graphene

    SciTech Connect

    Fedorov, A. S.; Fedorov, D. A.; Popov, Z. I.; Anan'eva, Yu. E.; Eliseeva, N. S.; Kuzubov, A. A.

    2011-05-15

    The effect of isolated vacancies on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of vacancies has been revealed. The height of potential barriers for the motion of vacancies in various directions has been calculated as a function of various independent applied strains. The velocity of vacancies at various temperatures has been calculated as a function of applied strains using the transition state theory.

  7. Research of vacancy defect formation on the surface of two-dimensional boron sheets

    NASA Astrophysics Data System (ADS)

    Boroznina, E. V.; Zhiganova, T. A.; Boroznin, S. V.

    2015-01-01

    Mechanism of vacancy defect formation on the surface of two types of BS: triangular BS (TBS), α-sheet (αBS) have been calculated within the model of molecular cluster with the use of quantum chemical MNDO scheme. The process of atomic vacancy formation of BS has been modeled by step-by-step abstraction of one central boron atom. Incremental method allowed us to build energy curves for vacancy formation process. The process of vacancy migration on the BS surface has also have been investigated, and more probable paths of migration have been found.

  8. The vacancy in silicon: Identical diffusion properties at cryogenic and elevated temperatures

    NASA Astrophysics Data System (ADS)

    Watkins, George D.

    2008-05-01

    The vacancy contribution to self-diffusion in silicon, recently revealed in the study by Shimitzu et al. [Phys. Rev. Lett. 98, 095901 (2007)], is analyzed to demonstrate that the pre-exponential term, as well as the enthalpy term, matches accurately to that of the isolated neutral vacancy, as determined many years earlier at cryogenic temperatures by electron paramagnetic resonance and deep level transient spectroscopy. The persistent suggestion of an "extended" vacancy with very different migrational properties at elevated temperatures is therefore incorrect. There is only one vacancy.

  9. Resonant valence bond states in zinc vacancies induce the ferromagnetism of ZnO

    NASA Astrophysics Data System (ADS)

    Sun, Shih-Jye

    2016-05-01

    A theoretical model was proposed to investigate the mechanism of ferromagnetism in ZnO as well as to simulate the experimental result that the ferromagnetism can be enhanced by UV irradiation as UV photon energy is equivalent to the band gap. In the model, the spin moments arise from the trapped electrons in oxygen vacancy states and coexist with the itinerant electrons which reside in zinc vacancy states and fall into resonant valence bond states. Charge exchange between the conduction band of ZnO and both vacancy states makes electrons on both vacancy states delocalized and results in a decrease of the ferromagnetism as well.

  10. Migration of defect clusters and xenon-vacancy clusters in uranium dioxide

    SciTech Connect

    Chen, Dong; Gao, Fei; Deng, Huiqiu; Hu, Wangyu; Sun, Xin

    2014-07-01

    The possible transition states, minimum energy paths and migration mechanisms of defect clusters and xenon-vacancy defect clusters in uranium dioxide have been investigated using the dimer and the nudged elastic-band methods. The nearby O atom can easily hop into the oxygen vacancy position by overcoming a small energy barrier, which is much lower than that for the migration of a uranium vacancy. A simulation for a vacancy cluster consisting of two oxygen vacancies reveals that the energy barrier of the divacancy migration tends to decrease with increasing the separation distance of divacancy. For an oxygen interstitial, the migration barrier for the hopping mechanism is almost three times larger than that for the exchange mechanism. Xe moving between two interstitial sites is unlikely a dominant migration mechanism considering the higher energy barrier. A net migration process of a Xe-vacancy pair containing an oxygen vacancy and a xenon interstitial is identified by the NEB method. We expect the oxygen vacancy-assisted migration mechanism to possibly lead to a long distance migration of the Xe interstitials in UO2. The migration of defect clusters involving Xe substitution indicates that Xe atom migrating away from the uranium vacancy site is difficult.

  11. Investigation of oxygen vacancy and photoluminescence in calcium tungstate nanophosphors with different particle sizes

    SciTech Connect

    Li, Yezhou; Wang, Zhaofeng; Sun, Luyi; Wang, Zhilong; Wang, Shiqin; Liu, Xiong; Wang, Yuhua

    2014-02-01

    Highlights: • CaWO{sub 4} nanophosphors with different particle sizes were prepared by hydrothermal processes through controlling the concentration of surfactant. • Green emission band of oxygen vacancy in CaWO{sub 4} nanophosphor was clearly observed upon the irradiation of 350 nm excitation. • The concentration of oxygen vacancy in CaWO{sub 4} nanophosphor could be increased by reducing its size. - Abstract: Calcium tungstate (CaWO{sub 4}) nanophosphors with the particle sizes from 35 to 90 nm were synthesized by a hydrothermal process through exactly controlling the pre-treated conditions. The influence of particle size on oxygen vacancy and photoluminescence properties in CaWO{sub 4} nanophosphors was investigated and discussed. The crystal structure of the CaWO{sub 4} nanophosphors presented a certain level of distortion due to the high concentration of oxygen vacancy. Under 350 nm excitation, a clear green emission aroused by oxygen vacancy was observed. The possible luminescence processes for the matrix and oxygen vacancy were proposed. The luminescence spectra of the nanophosphors revealed that the emission and absorption intensity aroused by oxygen vacancy were both enhanced when the size is decreased. On the basis of the above results, the essential relationship between particle size and oxygen vacancy in CaWO{sub 4} nanophosphors was concluded that the concentration of oxygen vacancy could be increased by reducing its size, which was further confirmed by decay lifetimes.

  12. Method for providing oxygen ion vacancies in lanthanide oxides

    DOEpatents

    Kay, D. Alan R.; Wilson, William G.

    1989-12-05

    A method for desulfurization of fuel gases resulting from the incomplete combustion of sulfur containing hydrocarbons whereby the gases are treated with lanthanide oxides containing large numbers of oxygen-ion vacancies providing ionic porosity which enhances the ability of the lanthanide oxides to react more rapidly and completely with the sulfur in the fuel gases whereby the sulfur in such gases is reduced to low levels suitable for fuels for firing into boilers of power plants generating electricity with steam turbine driven generators, gas turbines, fuel cells and precursors for liquid fuels such as methanol and the like.

  13. Vacancy formation and extraction energies in semiconductor compounds and alloys

    NASA Technical Reports Server (NTRS)

    Berding, M. A.; Sher, A.; Chen, A.-B.

    1990-01-01

    A model for calculating the extraction energies and vacancy-formation energies in diamond-cubic and zinc-blende semiconductors is developed on the basis of Harrison's (1980, 1983) tight-binding theory. The extraction energies provide a reference from which other final states of the removed atoms can be calculated. The results of calculations show that, in a given compound, the calculated extraction energies are larger for the anion than for the cation, with the difference between the cation and the anion being larger in the II-VI than in the III-V compounds. This is in agreement with experimental results.

  14. Alignment of the diamond nitrogen vacancy center by strain engineering

    SciTech Connect

    Karin, Todd; Dunham, Scott; Fu, Kai-Mei

    2014-08-04

    The nitrogen vacancy (NV) center in diamond is a sensitive probe of magnetic field and a promising qubit candidate for quantum information processing. The performance of many NV-based devices improves by aligning the NV(s) parallel to a single crystallographic direction. Using ab initio theoretical techniques, we show that NV orientation can be controlled by high-temperature annealing in the presence of strain under currently accessible experimental conditions. We find that (89 ± 7)% of NVs align along the [111] crystallographic direction under 2% compressive biaxial strain (perpendicular to [111]) and an annealing temperature of 970 °C.

  15. Electrical conductivity of diopside: evidence for oxygen vacancies

    USGS Publications Warehouse

    Huebner, J.S.; Voigt, D.E.

    1988-01-01

    Impedance spectra for two natural single crystals of diopside were obtained at 800 to 1300??C and 1-bar pressure over the frequency range 0.001 Hz to 100 kHz in a system closed to all components but oxygen. At both higher and lower fO2 values, no fO2 dependence of conductivity was observed, indicating the presence of different conduction mechanisms. At temperatures less than 1000??C, the activation energy is 1.3 eV, also suggesting a different conduction mechanism. Thus, at least four regimes are necessary to describe the conductivity of this diopside in T-fO2 space. The approximately -1/(7 ?? 1) value of d(log ??)/d(log fO2) in a high-temperature geologic region suggests a reaction by which oxygen vacancies control the conductivity. This relatively pure diopside is much less conducting than olivine or orthopyroxene. A second diopside with greater Fe content but otherwise similar in composition to the near-end-member diopside, is more conducting, has a smaller activation energy (1.0 eV) over the range 1050 to 1225??C, and shows only a weak negative fO2 dependence; suggesting that oxygen vacancies are present but are not the dominant defect in controlling the conductivity. -from Authors

  16. Photon induced L3 vacancy alignment at tuned photon energies

    NASA Astrophysics Data System (ADS)

    Bansal, Himani; Kaur, Gurpreet; Tiwari, Manoj K.; Mittal, Raj

    2016-04-01

    Photon induced L3 X-ray measurements for Lα/Lℓ cross-section ratios in elements, 66 ⩽ Z ⩽ 83, at tuned photon energies on synchrotron Beamline-16 at Indus-2, India have been used to study the effect of Coster-Kronig (CK) transitions and photon energies on alignment of L3 vacancies. Certainty and reliability of the measurements were checked from comparison of measured Lα and Lℓ fluorescence cross-sections at E1 excitation with available theoretical/empirical/experimental values that required additional measurements for source, geometry and efficiency factor S0GɛLα/ℓ in the used set-up. Fall/rise trend of the ratios with energy for different Z's was found to resemble the off/on-set pattern of CK transitions as pointed out by Bambynek et al. and Campbell. Evaluated alignment parameter A2 values are very much within the limits, 0.05 vacancies only in L3 are aligned (A2 ≦ 0.2) in all the cases. The pattern of A'2 (Coster-Kronig corrected A2) variation with energy for Dy, W, Pt, Hg and Bi resembles our previously reported theoretical patterns that lends mutual support for both current measurements and earlier theoretical results.

  17. Cascade Baryon Spectrum from Lattice QCD

    SciTech Connect

    Mathur, Nilmani; Bulava, John; Edwards, Robert; Engelson, Eric; Joo, Balint; Lichtl, Adam; Lin, Huey-Wen; Morningstar, Colin; Richards, David; Wallace, Stephen

    2008-12-01

    A comprehensive study of the cascade baryon spectrum using lattice QCD affords the prospect of predicting the masses of states not yet discovered experimentally, and determining the spin and parity of those states for which the quantum numbers are not yet known. The study of the cascades, containing two strange quarks, is particularly attractive for lattice QCD in that the chiral effects are reduced compared to states composed only of u/d quarks, and the states are typically narrow. We report preliminary results for the cascade spectrum obtained by using anisotropic Nf = 2 Wilson lattices with temporal lattice spacing 5.56 GeV?1.

  18. Living With Volcanic Risk in the Cascades

    USGS Publications Warehouse

    Dzurisin, Daniel; Stauffer, Peter H.; Hendley, James W.

    1997-01-01

    The Cascade Range of the Pacific Northwest has more than a dozen potentially active volcanoes. Cascade volcanoes tend to erupt explosively, and on average two eruptions occur per century?the most recent were at Mount St. Helens, Washington (1980?86 and 2004?8), and Lassen Peak, California (1914?17). To help protect the Pacific Northwest?s rapidly expanding population, USGS scientists at the Cascades Volcano Observatory in Vancouver, Washington, monitor and assess the hazards posed by the region?s volcanoes.

  19. Cascading blockages in channel bundles.

    PubMed

    Barré, C; Talbot, J

    2015-11-01

    Flow in channel networks may involve a redistribution of flux following the blockage or failure of an individual link. Here we consider a simplified model consisting of N(c) parallel channels conveying a particulate flux. Particles enter these channels according to a homogeneous Poisson process and an individual channel blocks if more than N particles are simultaneously present. The behavior of the composite system depends strongly on how the flux of entering particles is redistributed following a blockage. We consider two cases. In the first, the intensity on each open channel remains constant while in the second the total intensity is evenly redistributed over the open channels. We obtain exact results for arbitrary N(c) and N for a system of independent channels and for arbitrary N(c) and N=1 for coupled channels. For N>1 we present approximate analytical as well as numerical results. Independent channels block at a decreasing rate due to a simple combinatorial effect, while for coupled channels the interval between successive blockages remains constant for N=1 but decreases for N>1. This accelerating cascade is due to the nonlinear dependence of the mean blocking time of a single channel on the entering particle flux that more than compensates for the decrease in the number of active channels.

  20. Quantum Cascade Laser Frequency Combs

    NASA Astrophysics Data System (ADS)

    Faist, Jérôme; Villares, Gustavo; Scalari, Giacomo; Rösch, Markus; Bonzon, Christopher; Hugi, Andreas; Beck, Mattias

    2016-06-01

    It was recently demonstrated that broadband quantum cascade lasers can operate as frequency combs. As such, they operate under direct electrical pumping at both mid-infrared and THz frequencies, making them very attractive for dual-comb spectroscopy. Performance levels are continuously improving, with average powers over 100mW and frequency coverage of 100 cm-1 in the mid-infrared region. In the THz range, 10mW of average power and 600 GHz of frequency coverage are reported. As a result of the very short upper state lifetime of the gain medium, the mode proliferation in these sources arises from four-wave mixing rather than saturable absorption. As a result, their optical output is characterized by the tendency of small intensity modulation of the output power, and the relative phases of the modes to be similar to the ones of a frequency modulated laser. Recent results include the proof of comb operation down to a metrological level, the observation of a Schawlow-Townes broadened linewidth, as well as the first dual-comb spectroscopy measurements. The capability of the structure to integrate monothically nonlinear optical elements as well as to operate as a detector shows great promise for future chip integration of dual-comb systems.

  1. Mount Rainier active cascade volcano

    NASA Technical Reports Server (NTRS)

    1994-01-01

    Mount Rainier is one of about two dozen active or recently active volcanoes in the Cascade Range, an arc of volcanoes in the northwestern United States and Canada. The volcano is located about 35 kilometers southeast of the Seattle-Tacoma metropolitan area, which has a population of more than 2.5 million. This metropolitan area is the high technology industrial center of the Pacific Northwest and one of the commercial aircraft manufacturing centers of the United States. The rivers draining the volcano empty into Puget Sound, which has two major shipping ports, and into the Columbia River, a major shipping lane and home to approximately a million people in southwestern Washington and northwestern Oregon. Mount Rainier is an active volcano. It last erupted approximately 150 years ago, and numerous large floods and debris flows have been generated on its slopes during this century. More than 100,000 people live on the extensive mudflow deposits that have filled the rivers and valleys draining the volcano during the past 10,000 years. A major volcanic eruption or debris flow could kill thousands of residents and cripple the economy of the Pacific Northwest. Despite the potential for such danger, Mount Rainier has received little study. Most of the geologic work on Mount Rainier was done more than two decades ago. Fundamental topics such as the development, history, and stability of the volcano are poorly understood.

  2. Quantum cascade laser THz metrology

    NASA Astrophysics Data System (ADS)

    De Natale, P.; Consolino, L.; Mazzotti, D.; Campa, A.; Ravaro, M.; Vitiello, M. S.; Bartalini, S.

    2015-01-01

    The realization and control of radiation sources is the key for proper development of THz-based metrology. Quantum Cascade Lasers (QCLs) are crucial, towards this purpose, due to their compactness and flexibility and, even more important, to their narrow quantum-limited linewidth. We recently generated an air-propagating THz comb, referenced to an optical frequency comb by nonlinear optical rectification of a mode-locked femtosecond Ti:Sa laser and used it for phase-locking a 2.5 THz QCL. We have now demonstrated that this source can achieve a record low 10 parts per trillion absolute frequency stability (in tens of seconds), enabling high precision molecular spectroscopy. As a proof-ofprinciple, we measured the frequency of a rotational transition in a gas molecule (methanol) with an unprecedented precision (4 parts in one billion). A simple, though sensitive, direct absorption spectroscopy set-up could be used thanks to the mW-level power available from the QCL. The 10 kHz uncertainty level ranks this technique among the most precise ever developed in the THz range, challenging present theoretical molecular models. Hence, we expect that this new class of THz spectrometers opens new scenarios for metrological-grade molecular physics, including novel THzbased astronomy, high-precision trace-gas sensing, cold molecules physics, also helping to improve present theoretical models.

  3. Thermodynamics, structure, and charge state of hydrogen-vacancy complexes in δ-plutonium

    NASA Astrophysics Data System (ADS)

    Taylor, Christopher D.; Francis, Michael F.; Schwartz, Daniel S.

    2014-06-01

    Hydrogen-vacancy complexes can form in a material due to the exothermic binding of hydrogen atoms to vacancy sites. We explore the structure and electronic properties of hydrogen-vacancy complexes in δ-Pu using a density functional theory supercell approach, with up to eight hydrogen atoms stored in the vacancy site. We find that the hydrogen atoms bind to the inner edge of the vacancy site, preferring pseudo-octahedral configurations that optimize the Pu-H bond length. Hydrogen binding to the vacancy site remains exothermic, with binding energies around -0.4 eV/H atom. A statistical mechanics analysis is derived and applied to reveal the range of hydrogen chemical potentials that would lead to hydrogen-vacancy complex formation. We find that these chemical potentials are higher than those required to form the hydride phase, indicating that hydriding should occur before any appreciable concentration of vacancy-hydrogen complexes is realized. Some remarks are made comparing this theoretical finding to the experimental work on this topic, with suggestions given for future work that may help reconcile some apparent contradictions.

  4. Numerical Modeling of the Stability of Face-Centered Cubic Metals with High Vacancy Concentration

    SciTech Connect

    Brian P. Somerday; M. I. Baskes

    1998-12-01

    The objective of this research is to assess the possibility of forming an atomically porous structure in a low-density metal, e.g., Al with vacancies up to 0.20/lattice site; and to examine the effects of hydrogen and vacancy concentration on the stability of an atomically porous structure that has been experimentally produced in nickel. The approach involves numerical modeling using the Embedded-Atom Method (EAM). High vacancy concentrations cause the Al lattice to disorder at 300K. In contrast, Ni retains the face-centered-cubic structure at 300K for vacancy concentrations up to 0.15 Vac/lattice site. Unexpectedly, the lattice with 0.15 Vac/lattice site is more stable than the lattice with 0.10 or 0.20 Vac/lattice site. The Ni systems with 0.10 and 0.15 Vac/lattice site exhibit domains consisting of uniform lattice rotations. The Ni lattice with 0.15 Vac/lattice site is more stable with an initial distribution of random vacancies compared to ordered vacancies. The equilibrium lattice structures of Ni a d Al containing vacancies and H are less ordered to structures with vacancies only at 300K.

  5. Vacancy trapping mechanism for multiple hydrogen and helium in beryllium: a first-principles study.

    PubMed

    Zhang, Pengbo; Zhao, Jijun; Wen, Bin

    2012-03-01

    The microscopic mechanism for H and He trapping by vacancy defects and bubble formation in a Be host lattice is investigated using first-principles calculations. A single He atom prefers to occupy a vacancy centre while H does not. He can segregate towards the vacancy from the interstitial site much more easily than H. Both H and He exhibit lower diffusion barriers from a remote interstitial to a vacancy with regard to their diffusion barriers inside a perfect Be solid. Up to five H or 12 He atoms can be accommodated into the monovacancy space, and the Be-He interaction is much weaker than Be-H. The physical origin for aggregation of multiple H or He atoms in a vacancy is further discussed. The strong tendency of H and He trapping at vacancies provides an explanation for why H and He bubbles were experimentally observed at vacancy defects in materials. We therefore argue that vacancies provide a primary nucleation site for bubbles of H and He gases inside Be materials.

  6. Metallic filament formation by aligned oxygen vacancies in ZnO-based resistive switches

    NASA Astrophysics Data System (ADS)

    Gu, Tingkun

    2014-05-01

    The electronic structure of ZnO with defects of oxygen vacancies were investigated by using first-principles methods. Some structure models were constructed in order to investigate the effects of the distribution of oxygen vacancies on the electronic properties of ZnO. By analyzing the calculated results, we found that only the aligned oxygen vacancies can form the conducting channel in ZnO, and the transformation of the oxygen vacancy from charged state to neutral state is consistent with the energetics rule of the forming aligned oxygen vacancies. As for the heterojunction of Pt/ZnO/Pt, the oxygen vacancies near the interface of Pt/ZnO depress the local Schottky barrier effectively, and the aligned oxygen vacancies in ZnO form a conducting filament connecting two Pt electrodes. The metallic filament formation in Pt/ZnO/Pt resistive switching cells should be closely related to the carrier injection from Pt electrode into ZnO and the arrangement of oxygen vacancies in ZnO slab.

  7. The effects of vacancy on melting of Cu under hydrostatic and shock wave loading

    NASA Astrophysics Data System (ADS)

    Li, H.; Ni, S.

    2009-12-01

    Defects, ubiquitous in real solids, are relevant to high pressure melting under static and shock loading conditions as in the Earth’s interior and during planetary impact. A simplest type of defects is vacancy, and we investigate melt- ing of a representative metal (Cu) with pre-existing vacan- cies under hydrostatic and shock wave loading using molec- ular dynamics simulations. The equilibrium melting curve is established with the superheating-supercooling hysteresis method. During hydrostatic compression, the vacancy con- centration is reduced from its initial value and the vacancy effect on melting is minimized at high pressures. Shock wave loading is conducted along h100i at different initial vacancy concentrations. Considerable superheating occurs for initial vacancy concentration<2%. Quasi-continuous and continu- ous melting are found for vacancy concentration>5%. Dur- ing shock loading, preexistent vacancies facilitate plasticity and other defect formation, and thus reduce melting temper- ature. Our results indicate that vacancy effect on melting should be considered for shock loading and for low hydro- static pressures. 1

  8. Self-healing of vacancy defects in single-layer graphene and silicene

    NASA Astrophysics Data System (ADS)

    Özçelik, V. Ongun; Gurel, H. Hakan; Ciraci, S.

    2013-07-01

    Self-healing mechanisms of vacancy defects in graphene and silicene are studied using first-principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation, and revealed atomistic mechanisms in the healing of single, double, and triple vacancies of single-layer graphene and silicene. Silicon adatom, which is adsorbed to silicene at the top site forms a dumbbell-like structure by pushing one Si atom underneath. The asymmetric reconstruction of the single vacancy in graphene is induced by the magnetization through the rebonding of two dangling bonds and acquiring a significant magnetic moment through the remaining unsaturated dangling bond. In silicene, three twofold coordinated atoms surrounding the single vacancy become fourfold coordinated and nonmagnetic through rebonding. The energy gained through new bond formation becomes the driving force for the reconstruction. Under the external supply of host atoms, while the vacancy defects of graphene heal perfectly, the Stone-Wales defect can form in the course of healing of silicene vacancy. The electronic and magnetic properties of suspended, single-layer graphene and silicene are modified by reconstructed vacancy defects.

  9. Self Healing of Vacancy Defects in Single Layer Graphene and Silicene

    NASA Astrophysics Data System (ADS)

    Ozcelik, V. Ongun; Gurel, Hakan; Ciraci, Salim

    2014-03-01

    Self healing mechanisms of vacancy defects in graphene and silicene are studied using first principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation and revealed atomistic mechanisms in the healing of single, double and triple vacancies of single layer graphene and silicene. Silicon adatom, which is adsorbed to silicene at the top site forms a dumbbell like structure by pushing one Si atom underneath. The asymmetric reconstruction of the single vacancy in graphene is induced by the magnetization through the rebonding of two dangling bonds and acquiring a significant magnetic moment through remaining unsaturated dangling bond. In silicene, three two-fold coordinated atoms surrounding the single vacancy become four-fold coordinated and nonmagnetic through rebonding. The energy gained through new bond formation becomes the driving force for the reconstruction. Under the external supply of host atoms, while the vacancy defects of graphene heal perfectly, Stone-Wales defect can form in the course of healing of silicene vacancy. The electronic and magnetic properties of suspended, single layer graphene and silicene are modified by reconstructed vacancy defects.

  10. Interaction of carbon-vacancy complex with minor alloying elements of ferritic steels

    NASA Astrophysics Data System (ADS)

    Bakaev, A.; Terentyev, D.; He, X.; Zhurkin, E. E.; Van Neck, D.

    2014-08-01

    Interstitial carbon, dissolved in bcc matrix of ferritic steels, plays an important role in the evolution of radiation-induced microstructure since it exhibits strong interaction with vacancies. Frequent formation and break-up of carbon-vacancy pairs, occurring in the course of irradiation, affect both kinetics of the accumulation of point defect clusters and carbon spatial distribution. The interaction of typical alloying elements (Mn, Ni, Cu, Si, Cr and P) in ferritic steels used as structural materials in nuclear reactors with a carbon-vacancy complex is analyzed using ab initio techniques. It is found that all the considered solutes form stable triple clusters resulting in the increase of the total binding energy by 0.2-0.3 eV. As a result of the formation of energetically favourable solute-carbon-vacancy triplets, the dissociation energy for vacancy/carbon emission is also increased by ∼0.2-0.3 eV, suggesting that the solutes enhance thermal stability of carbon-vacancy complex. Association of carbon-vacancy pairs with multiple solute clusters is found to be favorable for Ni, Cu and P. The energetic stability of solute(s)-carbon-vacancy complexes was rationalized on the basis of pairwise interaction data and by analyzing the variation of local magnetic moments on atoms constituting the clusters.

  11. Metallic filament formation by aligned oxygen vacancies in ZnO-based resistive switches

    SciTech Connect

    Gu, Tingkun

    2014-05-28

    The electronic structure of ZnO with defects of oxygen vacancies were investigated by using first-principles methods. Some structure models were constructed in order to investigate the effects of the distribution of oxygen vacancies on the electronic properties of ZnO. By analyzing the calculated results, we found that only the aligned oxygen vacancies can form the conducting channel in ZnO, and the transformation of the oxygen vacancy from charged state to neutral state is consistent with the energetics rule of the forming aligned oxygen vacancies. As for the heterojunction of Pt/ZnO/Pt, the oxygen vacancies near the interface of Pt/ZnO depress the local Schottky barrier effectively, and the aligned oxygen vacancies in ZnO form a conducting filament connecting two Pt electrodes. The metallic filament formation in Pt/ZnO/Pt resistive switching cells should be closely related to the carrier injection from Pt electrode into ZnO and the arrangement of oxygen vacancies in ZnO slab.

  12. Structural Engineering of Vacancy Defected Bismuth Tellurides for Thermo-electric Applications

    NASA Astrophysics Data System (ADS)

    Termentzidis, K.; Pokropivny, A.; Xiong, S.-Y.; Chumakov, Y.; Cortona, P.; Volz, S.

    2012-10-01

    Molecular Dynamics and ab-initio simulations are used to find the most stable stoichiometries of Bismuth Tellurides with vacancy defects. The interest is to decrease the thermal conductivity of these compounds a key point to achieve high figure of merits. A reduction of 70% of the thermal conductivity is observed with Te vacancies of only 5%.

  13. Displacement Cascade Damage Production in Metals

    SciTech Connect

    Stoller, Roger E; Malerba, Lorenzo; Nordlund, Kai

    2015-01-01

    Radiation-induced changes in microstructure and mechanical properties in structural materials are the result of a complex set of physical processes initiated by the collision between an energetic particle (neutron or ion) and an atom in the lattice. This primary damage event is called an atomic displacement cascade. The simplest description of a displacement cascade is to view it as a series of many billiard-ball-like elastic collisions among the atoms in the material. This chapter describes the formation and evolution of this primary radiation damage mechanism to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the relevant variables such as cascade energy and irradiation temperature is discussed, and defect formation in different materials is compared.

  14. Aerodynamic Forces on a Vibrating Unstaggered Cascade

    NASA Technical Reports Server (NTRS)

    Soehngen, H.

    1957-01-01

    The unsteady aerodynamic forces, [based on two-dimensional incompressible flow considerations], are determined for an unstaggered cascade, the blades of which are vibrating in phase in an approach flow parallel to the blades.

  15. Quantum Cascade Lasers in Biomedical Infrared Imaging.

    PubMed

    Bird, Benjamin; Baker, Matthew J

    2015-10-01

    Technological advances, namely the integration of quantum cascade lasers (QCLs) within an infrared (IR) microscope, are enabling the development of valuable label-free biomedical-imaging tools capable of targeting and detecting salient chemical species within practical clinical timeframes.

  16. Determining the direction of a turbulent cascade

    NASA Astrophysics Data System (ADS)

    Goldburg, Walter; Cerbus, Rory

    2015-11-01

    In two-dimensional (2D) turbulence, one expects a cascade of energy to larger spatial scales, while the enstrophy cascade is to smaller ones. Here we present a new tool to study cascades using simple ideas borrowed from information theory. It is entirely unrelated to the Navier-Stoke's equations or any scaling arguments. We use the conditional entropy (conditioned uncertainty) of velocity fluctuations on one scale conditioned on another larger or smaller scale. If the entropy is larger after conditioning on larger scales rather than smaller ones, then the cascade is to smaller scales. By varying the scale of the velocity fluctuations used in the conditioning, we can test both direction and locality. We use these tools on experimental data taken from a flowing soap film, an approximately 2D turbulent flow. The Reynolds number is varied over a wide range to determine the entropy's scaling with Reynolds number OIST.

  17. Network effects, cascades and CCP interoperability

    NASA Astrophysics Data System (ADS)

    Feng, Xiaobing; Hu, Haibo; Pritsker, Matthew

    2014-03-01

    To control counterparty risk, financial regulations such as the Dodd Frank Act are increasingly requiring standardized derivatives trades to be cleared by central counterparties (CCPs). It is anticipated that in the near-term future, CCPs across the world will be linked through interoperability agreements that facilitate risk-sharing but also serve as a conduit for transmitting shocks. This paper theoretically studies a network with CCPs that are linked through interoperability arrangements, and studies the properties of the network that contribute to cascading failures. The magnitude of the cascading is theoretically related to the strength of network linkages, the size of the network, the logistic mapping coefficient, a stochastic effect and CCP's defense lines. Simulations indicate that larger network effects increase systemic risk from cascading failures. The size of the network N raises the threshold value of shock sizes that are required to generate cascades. Hence, the larger the network, the more robust it will be.

  18. Cascaded coal dryer for a coking plant

    SciTech Connect

    Petrovic, V.; Heinz, R.; Jokisch, F.; Schmid, K.

    1984-02-07

    In a coking process, coal to be coked is preheated in a cascaded whirling bed dryer into which the coal is charged from above and exposed to an indirect heat transfer while whirling in a coal-steam mixture. Hot gas applied to the heating pipes in respective cascades of the dryer is branched off from the total amount of hot gases discharged from a dry cooler in which hot coke from the coke oven is cooled by recirculating cooler gas constituted by a partial gas stream discharged from the cascades of the dryer and reunited with the other partial stream subject to a heat exchange for generating steam. Steam from the whirling beds is discharged from the cascaded dryer, separated from the entrained dust particles, and then the excessive steam is drained in a branch conduit and the remaining steam is compressed and reintroduced into the lowermost whirling bed in the dryer.

  19. Coloration and oxygen vacancies in wide band gap oxide semiconductors: Absorption at metallic nanoparticles induced by vacancy clustering—A case study on indium oxide

    NASA Astrophysics Data System (ADS)

    Albrecht, M.; Schewski, R.; Irmscher, K.; Galazka, Z.; Markurt, T.; Naumann, M.; Schulz, T.; Uecker, R.; Fornari, R.; Meuret, S.; Kociak, M.

    2014-02-01

    In this paper, we show by optical and electron microscopy based investigations that vacancies in oxides may cluster and form metallic nanoparticles that induce coloration by extinction of visible light. Optical extinction in this case is caused by generation of localized surface plasmon resonances at metallic particles embedded in the dielectric matrix. Based on Mie's approach, we are able to fit the absorption due to indium nanoparticles in In2O3 to our absorption measurements. The experimentally found particle distribution is in excellent agreement with the one obtained from fitting by Mie theory. Indium particles are formed by precipitation of oxygen vacancies. From basic thermodynamic consideration and assuming theoretically calculated activation energies for vacancy formation and migration, we find that the majority of oxygen vacancies form just below the melting point. Since they are ionized at this temperature they are Coulomb repulsive. Upon cooling, a high supersaturation of oxygen vacancies forms in the crystal that precipitates once the Fermi level crosses the transition energy level from the charged to the neutral charge state. From our considerations we find that the ionization energy of the oxygen vacancy must be higher than 200 meV.

  20. Coloration and oxygen vacancies in wide band gap oxide semiconductors: Absorption at metallic nanoparticles induced by vacancy clustering—A case study on indium oxide

    SciTech Connect

    Albrecht, M. Schewski, R.; Irmscher, K.; Galazka, Z.; Markurt, T.; Naumann, M.; Schulz, T.; Uecker, R.; Fornari, R.; Meuret, S.; Kociak, M.

    2014-02-07

    In this paper, we show by optical and electron microscopy based investigations that vacancies in oxides may cluster and form metallic nanoparticles that induce coloration by extinction of visible light. Optical extinction in this case is caused by generation of localized surface plasmon resonances at metallic particles embedded in the dielectric matrix. Based on Mie's approach, we are able to fit the absorption due to indium nanoparticles in In{sub 2}O{sub 3} to our absorption measurements. The experimentally found particle distribution is in excellent agreement with the one obtained from fitting by Mie theory. Indium particles are formed by precipitation of oxygen vacancies. From basic thermodynamic consideration and assuming theoretically calculated activation energies for vacancy formation and migration, we find that the majority of oxygen vacancies form just below the melting point. Since they are ionized at this temperature they are Coulomb repulsive. Upon cooling, a high supersaturation of oxygen vacancies forms in the crystal that precipitates once the Fermi level crosses the transition energy level from the charged to the neutral charge state. From our considerations we find that the ionization energy of the oxygen vacancy must be higher than 200 meV.

  1. Experimental determination of unsteady blade element aerodynamics in cascades. Volume 2: Translation mode cascade

    NASA Technical Reports Server (NTRS)

    Riffel, R. E.; Rothrock, M. D.

    1980-01-01

    A two dimensional cascade of harmonically oscillating airfoils was designed to model a near tip section from a rotor which was known to have experienced supersonic translational model flutter. This five bladed cascade had a solidity of 1.52 and a setting angle of 0.90 rad. Unique graphite epoxy airfoils were fabricated to achieve the realistic high reduced frequency level of 0.15. The cascade was tested over a range of static pressure ratios approximating the blade element operating conditions of the rotor along a constant speed line which penetrated the flutter boundary. The time steady and time unsteady flow field surrounding the center cascade airfoil were investigated.

  2. Innovation cascades: artefacts, organization and attributions.

    PubMed

    Lane, David A

    2016-03-19

    Innovation cascades inextricably link the introduction of new artefacts, transformations in social organization, and the emergence of new functionalities and new needs. This paper describes a positive feedback dynamic, exaptive bootstrapping, through which these cascades proceed, and the characteristics of the relationships in which the new attributions that drive this dynamic are generated. It concludes by arguing that the exaptive bootstrapping dynamic is the principal driver of our current Innovation Society.

  3. A Bond-order Theory on the Phonon Scattering by Vacancies in Two-dimensional Materials

    PubMed Central

    Xie, Guofeng; Shen, Yulu; Wei, Xiaolin; Yang, Liwen; Xiao, Huaping; Zhong, Jianxin; Zhang, Gang

    2014-01-01

    We theoretically investigate the phonon scattering by vacancies, including the impacts of missing mass and linkages () and the variation of the force constant of bonds associated with vacancies () by the bond-order-length-strength correlation mechanism. We find that in bulk crystals, the phonon scattering rate due to change of force constant is about three orders of magnitude lower than that due to missing mass and linkages . In contrast to the negligible in bulk materials, in two-dimensional materials can be 3–10 folds larger than . Incorporating this phonon scattering mechanism to the Boltzmann transport equation derives that the thermal conductivity of vacancy defective graphene is severely reduced even for very low vacancy density. High-frequency phonon contribution to thermal conductivity reduces substantially. Our findings are helpful not only to understand the severe suppression of thermal conductivity by vacancies, but also to manipulate thermal conductivity in two-dimensional materials by phononic engineering. PMID:24866858

  4. Enhance ferromagnetism by stabilizing the cation vacancies in GaN

    NASA Astrophysics Data System (ADS)

    Tang, Zhen-kun; Zhang, Deng-Yu; Tang, Li-Ming; Wang, Ling-Ling; Chen, Ke-Qiu

    2013-06-01

    The magnetic properties related to cation vacancies in GaN are investigated by first-principles calculations. The results show that a neutral Ga-vacancy induces 3 μ B magnetic moment in GaN, but is difficult to form due to the high formation energy. It is found that the Ga-vacancy formation energy can be reduced by adding electrons with uniform compensating positive background charge, by nano-structure engineering, or by co-doping donor-like defects. The Ga-vacancy induced colossal magnetic moment in Gd-doped GaN can be modulated by co-doping the donor like defects. It is suggested that ferromagnetism enhanced by stabilizing the cation vacancies may be applied to other wide band-gap semiconductors as well.

  5. Simultaneous formation of interstitial-and vacancy-type loops during irradiation

    SciTech Connect

    Wolfer, W.G.; Si-Ahmed, A.

    1980-01-01

    During the irradiation of metals at temperatures above Stage III, dislocation loops are formed. Both interstitial-and vacancy-type loops are observed. Their simultaneous formation is possible because of a difference in their capture efficiency for interstitials which is due to non-linear elasticity effects on the strain fields of loops. This difference is only a necessary condition for the nucleation of vacancy-type loops. Other conditions, such as temperature, dose rate, and the average interstitial capture efficiency of the entire sink structure must also be met. These conditions are investigated, and it is found that vacancy loops can nucleate at low temperatures and when the capture efficiency of the entire sink structure exceeds a critical value. With continuing irradiation, both interstitial-and vacancy loops grow to large radii, and the capture efficiency drops below the critical value. At this point, further vacancy-loop nucleation is terminated.

  6. Energetics and electronic structure of tubular Si vacancies filled with carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Kochi, Taketo; Okada, Susumu

    2016-05-01

    We studied the energetics and electronic structure of tubular Si vacancies incorporating a carbon nanotube (CNT), using first-principles total-energy calculations based on the density functional theory. Our calculations show that the incorporated CNT into a Si nanotunnel acts as an atom-thickness liner providing the electrostatically flat nanoscale space inside them by shielding the dangling bond states of tubular Si vacancies. The incorporation of the CNT into the tubular Si vacancies is exothermic with an energy gain up to 7.4 eV/nm depending on the diameters of the vacancy and encapsulated CNT. The electronic states of the vacancy substantially hybridize with those of the CNT, leading to the complex electronic energy band near the Fermi level.

  7. Determining charge state of graphene vacancy by noncontact atomic force microscopy and first-principles calculations

    NASA Astrophysics Data System (ADS)

    Liu, Y.; Weinert, M.; Li, L.

    2015-01-01

    Graphene vacancies are engineered for novel functionalities, however, the charge state of these defects, the key parameter that is vital to charge transfer during chemical reactions and carrier scattering, is generally unknown. Here, we carried out atomic resolution imaging of graphene vacancy defects created by Ar plasma using noncontact atomic force microscopy, and made the first determination of their charge state by local contact potential difference measurements. Combined with density functional theory calculations, we show that graphene vacancies are typically positively charged, with size-dependent charge states that are not necessarily integer-valued. These findings provide new insights into carrier scattering by vacancy defects in graphene, as well as its functionalization for chemical sensing and catalysis, and underline the tunability of these functions by controlling the size of vacancy defect.

  8. Electronic excitation and relaxation processes of oxygen vacancies in YSZ and their involvement in photoluminescence

    NASA Astrophysics Data System (ADS)

    Morimoto, Takaaki; Kuroda, Yasuhiro; Ohki, Yoshimichi

    2016-09-01

    Yttria-stabilized zirconia (YSZ) consists of zirconia and yttria and oxygen vacancies appear in accordance with the ratio of yttria. The oxygen vacancy would sometimes give annoyance, but it would be beneficial on other occasions, depending on its applications. Photoluminescence (PL) due to oxygen vacancies induced by photons with energies around 5.5 eV exhibits two decay time constants. As a possible reason for this, an oxygen vacancy changes its charging state from neutral to positive monovalent by losing an electron when YSZ is irradiated by ultraviolet photons. The PL decays either in a ms range or in a ns range, depending on whether the oxygen vacancies are neutral or positive monovalent.

  9. First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron

    SciTech Connect

    Nazarov, R.; Hickel, T.; Neugebauer, J.

    2010-12-01

    The interaction of vacancies and hydrogen in an fcc iron bulk crystal was studied combining thermodynamic concepts with ab initio calculations and considering various magnetic structures. We show that up to six H atoms can be trapped by a monovacancy. All of the studied point defects (single vacancy, H in interstitial positions, and H-vacancy complexes) cause an anisotropic elastic field in antiferromagnetic fcc iron and significantly change the local and total magnetization of the system. The proposed thermodynamical model allows the determination of the equilibrium vacancy concentration and the concentration of dissolved hydrogen for a given temperature and H chemical potential in the reservoir. For H-rich conditions a dramatic increase in the vacancy concentration in the crystal is found.

  10. Ab initio study of the effect of vacancies on the thermal conductivity

    NASA Astrophysics Data System (ADS)

    Protik, Nakib; Carrete, Jesus; Mingo, Natalio; Katcho, Nebil; Broido, David

    Point defects and vacancies in particular can have a profound impact on phonon thermal transport. Examples are seen in diamond and cubic boron arsenide where large C and As vacancy concentrations give much lower thermal conductivity than expected. Here, we calculate the phonon-vacancy scattering rates using an ab initioGreen's function approach, which treats the scattering to all orders in contrast to standard perturbation theory approaches. The lattice thermal conductivity, k, is calculated from first principles by solving the Boltzmann transport equation for phonons, with interatomic force constants determined using density functional theory. The reduction in k with vacancy defect density is assessed. The phonon-vacancy scattering can show significant differences using the Green's function method compared to what would be predicted from the perturbative Born approximation, consistent with previous findings for diamond.

  11. Computer simulation study of the structure of vacancies in grain boundaries

    SciTech Connect

    Brokman, A.; Bristowe, P.D.; Balluffi, R.W.

    1981-01-01

    The structure of vacancies in grain boundaries has been investigated by computer molecular statics employing pairwise potentials. In order to gain an impression of the vacancy structures which may occur generally, a number of variables was investigated including: metal type, boundary type, degree of lattice coincidence and choice of boundary site. In all cases the vacancies remained as distinguishable point defects in the relatively irregular boundary structures. However, it was found that the vacancy often induced relatively large atomic displacements in the core of the boundary. These displacements often occurred only in the direct vicinity of the vacancy, but in certain cases they were widely distributed in the boundary, sometimes at surprisingly large distances.

  12. Forward and Inverse Cascades in EMHD Turbulence

    NASA Astrophysics Data System (ADS)

    Cho, Jungyeon

    2016-05-01

    Electron magnetohydrodynamics (EMHD) provides a simple fluid-like description of physics below the proton gyro-scale in collisionless plasmas, such as the solar wind. In this paper, we discuss forward and inverse cascades in EMHD turbulence in the presence of a strong mean magnetic field. Similar to Alfvén waves, EMHD waves, or EMHD perturbations, propagate along magnetic field lines. Therefore, two types of EMHD waves can exist: waves moving parallel to and waves moving anti-parallel to the the magnetic field lines. For energy cascade in EMHD turbulence, the relative amplitudes of opposite-traveling waves are important. When the amplitudes are balanced, we will see fully-developed forward cascade with a k -7/3 energy spectrum and a scale-dependent anisotropy. On the other hand, when the amplitudes are imbalanced, we will see inverse cascade, as well as (presumably not fully developed) forward cascade. The underlying physics for the inverse cascade is magnetic helicity conservation.

  13. Emergence of event cascades in inhomogeneous networks

    NASA Astrophysics Data System (ADS)

    Onaga, Tomokatsu; Shinomoto, Shigeru

    2016-09-01

    There is a commonality among contagious diseases, tweets, and neuronal firings that past events facilitate the future occurrence of events. The spread of events has been extensively studied such that the systems exhibit catastrophic chain reactions if the interaction represented by the ratio of reproduction exceeds unity; however, their subthreshold states are not fully understood. Here, we report that these systems are possessed by nonstationary cascades of event-occurrences already in the subthreshold regime. Event cascades can be harmful in some contexts, when the peak-demand causes vaccine shortages, heavy traffic on communication lines, but may be beneficial in other contexts, such that spontaneous activity in neural networks may be used to generate motion or store memory. Thus it is important to comprehend the mechanism by which such cascades appear, and consider controlling a system to tame or facilitate fluctuations in the event-occurrences. The critical interaction for the emergence of cascades depends greatly on the network structure in which individuals are connected. We demonstrate that we can predict whether cascades may emerge, given information about the interactions between individuals. Furthermore, we develop a method of reallocating connections among individuals so that event cascades may be either impeded or impelled in a network.

  14. Emergence of event cascades in inhomogeneous networks.

    PubMed

    Onaga, Tomokatsu; Shinomoto, Shigeru

    2016-01-01

    There is a commonality among contagious diseases, tweets, and neuronal firings that past events facilitate the future occurrence of events. The spread of events has been extensively studied such that the systems exhibit catastrophic chain reactions if the interaction represented by the ratio of reproduction exceeds unity; however, their subthreshold states are not fully understood. Here, we report that these systems are possessed by nonstationary cascades of event-occurrences already in the subthreshold regime. Event cascades can be harmful in some contexts, when the peak-demand causes vaccine shortages, heavy traffic on communication lines, but may be beneficial in other contexts, such that spontaneous activity in neural networks may be used to generate motion or store memory. Thus it is important to comprehend the mechanism by which such cascades appear, and consider controlling a system to tame or facilitate fluctuations in the event-occurrences. The critical interaction for the emergence of cascades depends greatly on the network structure in which individuals are connected. We demonstrate that we can predict whether cascades may emerge, given information about the interactions between individuals. Furthermore, we develop a method of reallocating connections among individuals so that event cascades may be either impeded or impelled in a network. PMID:27625183

  15. Emergence of event cascades in inhomogeneous networks

    PubMed Central

    Onaga, Tomokatsu; Shinomoto, Shigeru

    2016-01-01

    There is a commonality among contagious diseases, tweets, and neuronal firings that past events facilitate the future occurrence of events. The spread of events has been extensively studied such that the systems exhibit catastrophic chain reactions if the interaction represented by the ratio of reproduction exceeds unity; however, their subthreshold states are not fully understood. Here, we report that these systems are possessed by nonstationary cascades of event-occurrences already in the subthreshold regime. Event cascades can be harmful in some contexts, when the peak-demand causes vaccine shortages, heavy traffic on communication lines, but may be beneficial in other contexts, such that spontaneous activity in neural networks may be used to generate motion or store memory. Thus it is important to comprehend the mechanism by which such cascades appear, and consider controlling a system to tame or facilitate fluctuations in the event-occurrences. The critical interaction for the emergence of cascades depends greatly on the network structure in which individuals are connected. We demonstrate that we can predict whether cascades may emerge, given information about the interactions between individuals. Furthermore, we develop a method of reallocating connections among individuals so that event cascades may be either impeded or impelled in a network. PMID:27625183

  16. Multiple-cascade model for the filling of hollow Ne atoms moving below an Al surface

    SciTech Connect

    Stolterfoht, N.; Arnau, A.; Grether, M.; Koehrbrueck, R.; Spieler, A.; Page, R.; Saal, A.; Thomaschewski, J.; Bleck-Neuhaus, J.

    1995-07-01

    Analytic expressions for a multiple-cascade model were derived to study the filling of {ital L} and {ital K} vacancies of hollow Ne atoms moving in shallow layers of an Al surface. The model requires cross sections for charge transfer into the {ital L} shell of the projectile that were determined from molecular-orbital calculations including screening effects of hollow atoms and asymptotic solid-state energies. The analysis accounts for mechanisms of Landau-Zener curve crossing and Fano-Lichten promotion. To describe the transport of the electrons within the solid, absorption and buildup effects were taken into account. The results from the cascade model show good agreement with angular distributions of Ne {ital K} Auger electrons recently measured. Attenuation effects were found to produce shifts in the {ital K} Auger spectra at varying observation angles. The significant difference previously observed for the mean {ital L}-shell occupation numbers during {ital L} and {ital K} Auger emission is explained by the present model.

  17. THEORETICAL INVESTIGATION OF MICROSTRUCTURE EVOLUTION AND DEFORMATION OF ZIRCONIUM UNDER CASCADE DAMAGE CONDITIONS

    SciTech Connect

    Barashev, Alexander V; Golubov, Stanislav I; Stoller, Roger E

    2012-06-01

    This work is based on our reaction-diffusion model of radiation growth of Zr-based materials proposed recently in [1]. In [1], the equations for the strain rates in unloaded pure crystal under cascade damage conditions of, e.g., neutron or heavy-ion irradiation were derived as functions of dislocation densities, which include contributions from dislocation loops, and spatial distribution of their Burgers vectors. The model takes into account the intra-cascade clustering of self-interstitial atoms and their one-dimensional diffusion; explains the growth stages, including the break-away growth of pre-annealed samples; and accounts for some striking observations, such as of negative strain in prismatic direction, and co-existence of vacancy- and interstitial-type prismatic loops. In this report, the change of dislocation densities due to accumulation of sessile dislocation loops is taken into account explicitly to investigate the dose dependence of radiation growth. The dose dependence of climb rates of dislocations is calculated, which is important for the climb-induced glide model of radiation creep. The results of fitting the model to available experimental data and some numerical calculations of the strain behavior of Zr for different initial dislocation structures are presented and discussed. The computer code RIMD-ZR.V1 (Radiation Induced Microstructure and Deformation of Zr) developed is described and attached to this report.

  18. Molecular dynamics simulation of displacement cascades in U-Mo alloys

    NASA Astrophysics Data System (ADS)

    Tian, Xiao-Feng; Xiao, Hong-Xing; Tang, Rui; Lu, Chun-Hai

    2014-02-01

    Molecular dynamics simulations are employed to investigate the displacement cascades in U-Mo alloys. The cascade process is analyzed in detail. The effects of initial directions of primary knock-on atom (PKA), Mo content and PKA energies on the final damage state are evaluated. The results suggest that the direction of the PKA has no effect on the final primary damage state. A high content of Mo will raise the number of defects and the probability of Mo replacement. Most of the sizes of defects cluster are no larger than three and the probabilities of producing larger interstitial and vacancy clusters are increased with higher PKA energy. The fractions of Mo interstitial in clusters with size larger than three and isolated Mo interstitials is low, while more than half the total Mo interstitials are contained in dumb-bells. Finally, it is found that the number of U-U dumb-bells is the highest and the number of Mo-Mo dumb-bells is the lowest in both alloys. The number of Mo-Mo dumb-bells seems to be independent of Mo content but the numbers of U-U and U-Mo dumb-bells decline with the increase of Mo content in alloys.

  19. High Efficiency Cascade Solar Cells

    SciTech Connect

    Shuguang Deng, Seamus Curran, Igor Vasiliev

    2010-09-28

    This report summarizes the main work performed by New Mexico State University and University of Houston on a DOE sponsored project High Efficiency Cascade Solar Cells. The main tasks of this project include materials synthesis, characterization, theoretical calculations, organic solar cell device fabrication and test. The objective of this project is to develop organic nano-electronic-based photovoltaics. Carbon nanotubes and organic conjugated polymers were used to synthesize nanocomposites as the new active semiconductor materials that were used for fabricating two device architectures: thin film coating and cascade solar cell fiber. Chemical vapor deposition technique was employed to synthesized a variety of carbon nanotubes (single-walled CNT, doubled-walled CNT, multi-walled CNT, N-doped SWCNT, DWCNT and MWCNT, and B-doped SWCNT, DWCNT and MWCNT) and a few novel carbon structures (CNT-based nanolance, nanocross and supported graphene film) that have potential applications in organic solar cells. Purification procedures were developed for removing amorphous carbons from carbon nanotubes, and a controlled oxidation method was established for partial truncation of fullerene molecules. Carbon nanotubes (DWCNT and DWCNT) were functionalized with fullerenes and dyes covalently and used to form nanocomposites with conjugated polymers. Biologically synthesized Tellurium nanotubes were used to form composite with the conjugated polymers as well, which generated the highest reported optical limiting values from composites. Several materials characterization technique including SEM/TEM, Raman, AFM, UV-vis, adsorption and EDS were employed to characterize the physical and chemical properties of the carbon nanotubes, the functionalized carbon nanotubes and the nanocomposites synthesized in this project. These techniques allowed us to have a spectroscopic and morphological control of the composite formation and to understand the materials assembled. A parallel 136-CPU

  20. Quantum Cascade Photonic Crystal lasers

    NASA Astrophysics Data System (ADS)

    Capasso, Federico

    2004-03-01

    QC lasers have emerged in recent years as the dominant laser technology for the mid-to far infrared spectrum in light of their room temperature operation, their tunability, ultrahigh speed operation and broad range of applications to chemical sensing, spectroscopy etc. (Ref. 1-3). After briefly reviewing the latter, I will describe a new class of mid-infrared QC lasers, Quantum Cascade Photonic Crystal Surface Emitting Lasers (QCPCSELS), that combine electronic and photonic band structure engineering to achieve vertical emission from the surface (Ref. 4). Devices operating on bandedge mode and on defect modes will be discussed. Exciting potential uses of these new devices exist in nonlinear optics, microfluidics as well as novel sensors. Finally a bird's eye view of other exciting areas of QC laser research will be given including broadband QCLs and new nonlinear optical sources based on multiwavelength QCLs. 1. F. Capasso, C. Gmachl, D. L. Sivco, and A. Y. Cho, Physics Today 55, 34 (May 2002) 2. F. Capasso, C. Gmachl, R. Paiella, A. Tredicucci, A. L. Hutchinson, D. L. Sivco, J. N. Baillargeon, A. Y. Cho and H. C. Liu, IEEE Journal of Selected Topics in Quantum Electronics, 6, 931 (2000). 3. F. Capasso, R. Paiella, R. Martini, R. Colombelli, C. Gmachl, T. L. Myers, M. S. Taubman, R. M. Williams, C. G. Bethea, K. Unterrainer, H. Y. Hwang, D. L. Sivco, A. Y. Cho, A. M. Sergent, H. C. Liu, E. A. Whittaker, IEEE J. Quantum Electron. 38, 511 (2002) 4. R. Colombelli, K. Srivasan, M. Troccoli, O. Painter, C. Gmachl, D. M. Tennant, A. M. Sergent, D. L. Sivco, A. Y. Cho and F. Capasso, Science 302, 1374 (2003)

  1. Public health job vacancies--who wants what, where?

    PubMed

    Rotem, Arie; Dewdney, John C; Mallock, Nadine A; Jochelson, Tanya R

    2005-05-01

    This paper presents a snapshot of job vacancies in the public health workforce labour market. The analysis is based on 404 advertised public health jobs appearing in the press, and on-line job alerts over a 2-month period in mid 2003. The analysis reveals who was seeking employees, what formal qualifications and competencies were required, what salary and other conditions of employment were offered and where the vacant jobs were located. The study demonstrates the heterogeneity of the public health workforce, which limits definition of clear practice boundaries and complicates workforce planning. The findings further demonstrate the benefit of reviewing both the demand and the supply side of the labour market, and point to the value of repeated surveys of advertised jobs as part of an ongoing public health workforce monitoring and planning process. PMID:15865574

  2. Magnetometry with nitrogen-vacancy defects in diamond.

    PubMed

    Rondin, L; Tetienne, J-P; Hingant, T; Roch, J-F; Maletinsky, P; Jacques, V

    2014-05-01

    The isolated electronic spin system of the nitrogen-vacancy (NV) centre in diamond offers unique possibilities to be employed as a nanoscale sensor for detection and imaging of weak magnetic fields. Magnetic imaging with nanometric resolution and field detection capabilities in the nanotesla range are enabled by the atomic-size and exceptionally long spin-coherence times of this naturally occurring defect. The exciting perspectives that ensue from these characteristics have triggered vivid experimental activities in the emerging field of 'NV magnetometry'. It is the purpose of this article to review the recent progress in high-sensitivity nanoscale NV magnetometry, generate an overview of the most pertinent results of the last years and highlight perspectives for future developments. We will present the physical principles that allow for magnetic field detection with NV centres and discuss first applications of NV magnetometers that have been demonstrated in the context of nano magnetism, mesoscopic physics and the life sciences.

  3. Scalable quantum information transfer between nitrogen-vacancy-center ensembles

    SciTech Connect

    Zhang, Feng-yang; Yang, Chui-Ping; Song, He-Shan

    2015-04-15

    We propose an architecture for realizing quantum information transfer (QIT). In this architecture, a LC circuit is used to induce the necessary interaction between flux qubits, each magnetically coupling to a nitrogen-vacancy center ensemble (NVCE). We explicitly show that for resonant interaction and large detuning cases, high-fidelity QIT between two spatially-separated NVCEs can be implemented. Our proposal can be extended to achieve QIT between any two selected NVCEs in a large hybrid system by adjusting system parameters, which is important in large scale quantum information processing. - Highlights: • Quantum information transfer between any two selected NV ensembles is implemented. • This architecture is robust against the dissipation of the system. • We explicitly show that for resonant interaction and large detuning cases.

  4. Electronic structure of the silicon vacancy color center in diamond.

    PubMed

    Hepp, Christian; Müller, Tina; Waselowski, Victor; Becker, Jonas N; Pingault, Benjamin; Sternschulte, Hadwig; Steinmüller-Nethl, Doris; Gali, Adam; Maze, Jeronimo R; Atatüre, Mete; Becher, Christoph

    2014-01-24

    The negatively charged silicon vacancy (SiV) color center in diamond has recently proven its suitability for bright and stable single photon emission. However, its electronic structure so far has remained elusive. We here explore the electronic structure by exposing single SiV defects to a magnetic field where the Zeeman effect lifts the degeneracy of magnetic sublevels. The similar responses of single centers and a SiV ensemble in a low strain reference sample prove our ability to fabricate almost perfect single SiVs, revealing the true nature of the defect's electronic properties. We model the electronic states using a group-theoretical approach yielding a good agreement with the experimental observations. Furthermore, the model correctly predicts polarization measurements on single SiV centers and explains recently discovered spin selective excitation of SiV defects. PMID:24484153

  5. Subsurface cation vacancy stabilization of the magnetite (001) surface

    NASA Astrophysics Data System (ADS)

    Bliem, R.; McDermott, E.; Ferstl, P.; Setvin, M.; Gamba, O.; Pavelec, J.; Schneider, M. A.; Schmid, M.; Diebold, U.; Blaha, P.; Hammer, L.; Parkinson, G. S.

    2014-12-01

    Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics, and drug delivery. The surface or material interface can be performance-limiting in these applications, so it is vital to determine accurate atomic-scale structures for iron oxides and understand why they form. Using a combination of quantitative low-energy electron diffraction, scanning tunneling microscopy, and density functional theory calculations, we show that an ordered array of subsurface iron vacancies and interstitials underlies the well-known (2×2)R45° reconstruction of Fe3O4(001). This hitherto unobserved stabilization mechanism occurs because the iron oxides prefer to redistribute cations in the lattice in response to oxidizing or reducing environments. Many other metal oxides also achieve stoichiometry variation in this way, so such surface structures are likely commonplace.

  6. Germanium-Vacancy Single Color Centers in Diamond.

    PubMed

    Iwasaki, Takayuki; Ishibashi, Fumitaka; Miyamoto, Yoshiyuki; Doi, Yuki; Kobayashi, Satoshi; Miyazaki, Takehide; Tahara, Kosuke; Jahnke, Kay D; Rogers, Lachlan J; Naydenov, Boris; Jelezko, Fedor; Yamasaki, Satoshi; Nagamachi, Shinji; Inubushi, Toshiro; Mizuochi, Norikazu; Hatano, Mutsuko

    2015-01-01

    Atomic-sized fluorescent defects in diamond are widely recognized as a promising solid state platform for quantum cryptography and quantum information processing. For these applications, single photon sources with a high intensity and reproducible fabrication methods are required. In this study, we report a novel color center in diamond, composed of a germanium (Ge) and a vacancy (V) and named the GeV center, which has a sharp and strong photoluminescence band with a zero-phonon line at 602 nm at room temperature. We demonstrate this new color center works as a single photon source. Both ion implantation and chemical vapor deposition techniques enabled fabrication of GeV centers in diamond. A first-principles calculation revealed the atomic crystal structure and energy levels of the GeV center. PMID:26250337

  7. Vacancy filling effect in thermoelectric NbO.

    PubMed

    Music, Denis; Geyer, Richard W; Bliem, Pascal; Hans, Marcus; Primetzhofer, Daniel

    2015-03-25

    Using density functional theory, we have systematically explored the 1a and 1b vacancy filling in NbO (space group Pm-3m) with Nb and N, respectively, to design compounds with large Seebeck coefficients. The most dominating effect was identified for filling of 1b Wyckoff sites with N giving rise to a fivefold increase in the Seebeck coefficient. This may be understood based on the electronic structure. Nb d-nonmetal p hybridization induces quantum confinement and hence enables the enhancement of the Seebeck coefficient. This was validated by measuring the Seebeck coefficient of reactively sputtered thin films. At 800 °C these electrically conductive oxynitrides exhibit the Seebeck coefficient of -70 µV K(-1), which is the largest absolute value ever reported for these compounds.

  8. Dimer vacancy interactions on the Si(0 0 1) surface

    NASA Astrophysics Data System (ADS)

    Chang, Jianlin; Stott, M. J.

    1998-07-01

    Dimer vacancy (DV) interactions on the Si(0 0 1) surface are studied using ab initio total energy calculations. Two kinds of DVs are considered: single DV (1-DV) and a DV cluster composed of two single DVs in the nearest-neighbor positions on the same dimer row (2-DV). Calculation of the total energy as a function of DV separation gives the DV interaction energy. Attractive interactions between 1-DVs on the same dimer row and 2-DVs on neighboring dimer rows are found which provide an explanation of the experimentally observed formation of 2-DVs, the aligning of 2-DVs in the direction perpendicular to the dimer row to form long extended DV lines, and subsequently, the formation of 2× n periodic structures on the surface.

  9. Vacancy filling effect in thermoelectric NbO

    NASA Astrophysics Data System (ADS)

    Music, Denis; Geyer, Richard W.; Bliem, Pascal; Hans, Marcus; Primetzhofer, Daniel

    2015-03-01

    Using density functional theory, we have systematically explored the 1a and 1b vacancy filling in NbO (space group Pm-3m) with Nb and N, respectively, to design compounds with large Seebeck coefficients. The most dominating effect was identified for filling of 1b Wyckoff sites with N giving rise to a fivefold increase in the Seebeck coefficient. This may be understood based on the electronic structure. Nb d—nonmetal p hybridization induces quantum confinement and hence enables the enhancement of the Seebeck coefficient. This was validated by measuring the Seebeck coefficient of reactively sputtered thin films. At 800 °C these electrically conductive oxynitrides exhibit the Seebeck coefficient of -70 µV K-1, which is the largest absolute value ever reported for these compounds.

  10. Vacancy and Doping States in Monolayer and bulk Black Phosphorus.

    PubMed

    Guo, Yuzheng; Robertson, John

    2015-09-18

    The atomic geometries and transition levels of point defects and substitutional dopants in few-layer and bulk black phosphorus are calculated. The vacancy is found to reconstruct in monolayer P to leave a single dangling bond, giving a negative U defect with a +/- transition level at 0.24 eV above the valence band edge. The V(-) state forms an unusual 4-fold coordinated site. In few-layer and bulk black P, the defect becomes a positive U site. The divacancy is much more stable than the monovacancy, and it reconstructs to give no deep gap states. Substitutional dopants such as C, Si, O or S do not give rise to shallow donor or acceptor states but instead reconstruct to form non-doping sites analogous to DX or AX centers in GaAs. Impurities on black P adopt the 8-N rule of bonding, as in amorphous semiconductors, rather than simple substitutional geometries seen in tetrahedral semiconductors.

  11. Live-cell thermometry with nitrogen vacancy centers in nanodiamonds

    NASA Astrophysics Data System (ADS)

    Jayakumar, Harishankar; Fedder, Helmut; Chen, Andrew; Yang, Liudi; Li, Chenghai; Wrachtrup, Joerg; Wang, Sihong; Meriles, Carlos

    The ability to measure temperature is typically affected by a tradeoff between sensitivity and spatial resolution. Good thermometers tend to be bulky systems and hence are ill-suited for thermal sensing with high spatial localization. Conversely, the signal resulting from nanoscale temperature probes is often impacted by noise to a level where the measurement precision becomes poor. Adding to the microscopist toolbox, the nitrogen vacancy (NV) center in diamond has recently emerged as a promising platform for high-sensitivity nanoscale thermometry. Of particular interest are applications in living cells because diamond nanocrystals are biocompatible and can be chemically functionalized to target specific organelles. Here we report progress on the ability to probe and compare temperature within and between living cells using nanodiamond-hosted NV thermometry. We focus our study on cancerous cells, where atypical metabolic pathways arguably lead to changes in the way a cell generates heat, and thus on its temperature profile.

  12. Strain engineering of diamond silicon vacancy centers in MEMS cantilevers

    NASA Astrophysics Data System (ADS)

    Meesala, Srujan; Sohn, Young-Ik; Atikian, Haig; Holzgrafe, Jeffrey; Zhang, Mian; Burek, Michael; Loncar, Marko

    2016-05-01

    The silicon vacancy (SiV) center in diamond has recently attracted attention as a solid state quantum emitter due to its attractive optical properties. We fabricate diamond MEMS cantilevers, and use electrostatic actuation to apply controlled strain fields to single SiV centers implanted in these devices. The strain response of the four electronic transitions of the SiV at 737 nm is measured via cryogenic (4 K) photoluminescence excitation. We demonstrate over 300 GHz of tuning for the mean transition frequency between the ground and excited states, and over 100 GHz of tuning for the orbital splittings within the ground and excited states. The interaction Hamiltonian for strain fields is inferred, and large strain susceptibilities of the order 1 PHz/strain are measured. We discuss prospects to utilize our device to reduce phonon-induced decoherence in SiV spin qubits, and to exploit the large strain susceptibilities for hybrid quantum systems based on nanomechanical resonators.

  13. First principle study of structural, electronic and magnetic properties of zigzag boron nitride nanoribbon: Role of vacancies

    SciTech Connect

    Kumar, Arun; Bahadur, Amar; Mishra, Madhukar; Vasudeva, Neena

    2015-05-15

    We study the effect of vacancies on the structural, electronic and magnetic properties of zigzag boron nitride nanoribbon (ZBNNR) by using first principle calculations. We find that the shift of the vacancies with respect to the ribbon edges causes change in the structural geometry, electronic structure and magnetization of ZBNNR. These vacancies also produce band gap modulation and consequently results the magnetization of ZBNNR.

  14. Pressure-Photoluminescence Study of the Zn Vacancy and Donor Zn-Vacancy Complexes in ZnSe

    NASA Astrophysics Data System (ADS)

    Iota, V.; Weinstein, B. A.

    1997-03-01

    We report photoluminescence (PL) results to 65kbar (at 8K) on n-type electron irradiated ZnSe containing high densities of isolated Zn vacancies (V_Zn) and donor-V_Zn complexes (A-centers).^1 Isotropic pressure is applied using a diamond-anvil cell with He medium, and laser excitations above and below the ZnSe bandgap (2.82eV) are employed. The 1 atm. spectra exhibit excitonic lines, shallow donor-acceptor pair (DAP) peaks, and two broad bands due to DAP transitions between shallow donors and deep acceptor states at A-centers (2.07eV) or V_Zn (1.72eV). At all pressures, these broad bands are prominent only for sub-gap excitation, which results in: i) A-center PL at energies above the laser line, and ii) strong enhancement of the first LO-replica in the shallow DAP series compared to 3.41eV UV excitation. This suggests that sub-gap excitation produces long-lived metastable acceptor states. The broad PL bands shift to higher energy with pressure faster than the ZnSe direct gap, indicating that compression causes the A-center and V_Zn deep acceptor levels to approach the hole continuum. This behavior is similar to that found by our group for P and As deep acceptor levels in ZnSe, supporting the view that deep substitutional defects often resemble the limiting case of a vacancy. ^1D. Y. Jeon, H. P. Gislason, G. D. Watkins Phys. Rev. B 48, 7872 (1993); we thank G. D. Watkins for providing the samples. (figures)

  15. Strategies to Suppress Cation Vacancies in Metal Oxide Alloys: Consequences for Solar Energy Conversion

    SciTech Connect

    Toroker, Maytal; Carter, Emily A.

    2015-09-01

    First-row transition metal oxides (TMOs) are promising alternative materials for inexpensive and efficient solar energy conversion. However, their conversion efficiency can be deleteriously affected by material imperfections, such as atomic vacancies. In this work, we provide examples showing that in some iron-containing TMOs, iron cation vacancy formation can be suppressed via alloying. We calculate within density functional theory+U theory the iron vacancy formation energy in binary rock-salt oxide alloys that contain iron, manganese, nickel, zinc, and/or magnesium. We demonstrate that formation of iron vacancies is less favorable if we choose to alloy iron(II) oxide with metals that cannot readily accept vacancy-generated holes, e.g., magnesium, manganese, nickel, or zinc. Since there are less available sites for holes and the holes are forced to reside on iron cations, the driving force for iron vacancy formation decreases. These results are consistent with an experiment observing a sharp drop in cation vacancy concentration upon alloying iron(II) oxide with manganese.

  16. Energetics and kinetics of vacancies in monolayer graphene boron nitride heterostructures

    NASA Astrophysics Data System (ADS)

    Ouyang, Bin; Meng, Fanchao; Song, Jun

    2014-12-01

    Graphene and boron nitride (GPBN) heterostructures provide a viable way to realize tunable bandgap, promising new opportunities in graphene-based nanoelectronic and optoelectronic devices. In the present study, we investigated the interplay between vacancies and graphene/h-BN interfaces in monolayer GPBN heterostructures. The energetics and kinetics of monovacancies and divacancies in monolayer GPBN heterostructures were examined using first-principle calculations. The interfaces were shown to be preferential locations for vacancy segregation. Meanwhile the kinetics of vacancies was found to be noticeably modified at interfaces, evidenced by the minimum energy paths and associated migration barriers calculations. The role of interfacial bonding configurations, energy states and polarization on the formation and diffusion of vacancies were discussed. Additionally we demonstrated that it is important to recognize the dissimilarities in the diffusion prefactor for different vacancies for accurate determination of the vacancy diffusion coefficient. Our results provide essential data for the modeling of vacancies in GPBN heterostructures, and important insights towards the precise engineering of defects, interfaces and quantum domains in the design of GPBN-based devices.

  17. Hydrogen-vacancy interaction in bcc iron: ab initio calculations and thermodynamics

    NASA Astrophysics Data System (ADS)

    Mirzaev, D. A.; Mirzoev, A. A.; Okishev, K. Yu.; Verkhovykh, A. V.

    2014-07-01

    The paper presents results of ab initio modelling of formation energies of vacancy-hydrogen complexes VHn and an extended variant of thermodynamic theory describing equilibrium concentrations of such complexes. A single H atom is shifted from vacancy to a neighbouring O-site by 1.19 Å. Two H atoms in a vacancy form a dumbbell with H-H distance of 2.38 Å being much greater than in H2 molecule. Configurations of three, four and five H atoms in a vacancy are more complex, and H-H distances gradually increase showing repulsion between hydrogen atoms. Binding energy of a VHn-1 complex with the next hydrogen atom to form VHn is 0.60, 0.61, 0.39, 0.37 and 0.31 for n = 1-5, which is close to other researchers' data. These results were used to construct an improved variant of thermodynamic description of vacancy-hydrogen interaction in a bcc solid solution taking into account both binding energies and hydrogen atom configurations in different VHn complexes. Calculations show that at low temperatures most vacancies are bound to several hydrogen atoms, and the equilibrium concentration of vacancies themselves significantly increases, in accordance with existing experiments.

  18. Ab initio thermodynamic properties of point defects and O-vacancy diffusion in Mg spinels

    NASA Astrophysics Data System (ADS)

    Łodziana, Zbigniew; Piechota, Jacek

    2006-11-01

    We report ab initio plane wave density functional theory studies of thermodynamic properties of isolated cation substitutions and oxygen vacancies in magnesium spinel, MgAl2O4 . The formation enthalpy of Ca, Cu, and Zn substitutions of Mg cation indicate that transition metal dopants are energetically stable in the bulk of MgAl2O4 at low oxygen chemical potential. The electronic and thermodynamic properties of isolated defects in ternary spinel show close similarities with those in binary oxides; MgO and α-Al2O3 . The formation enthalpy of the oxygen vacancies are also similar in pure magnesium spinel and in binary oxides, but presence of impurity cations in MgAl2O4 significantly lowers formation enthalpy of the oxygen vacancy in their vicinity. Calculated energy barriers for oxygen vacancy hopping are lower in the vicinity of impurity atoms in the spinel structure. Our calculations indicate that the charge state of doped cation is modified by the accompanying oxygen vacancy and the vacancy diffusion is more facile around impurity. The present studies suggest that point defects play an important role in diffusion of oxygen vacancies in MgAl2O4 .

  19. Diffusion and defect reactions between donors, C, and vacancies in Ge. I. Experimental results

    NASA Astrophysics Data System (ADS)

    Brotzmann, S.; Bracht, H.; Hansen, J. Lundsgaard; Larsen, A. Nylandsted; Simoen, E.; Haller, E. E.; Christensen, J. S.; Werner, P.

    2008-06-01

    The diffusion of self-atoms and n -type dopants such as phosphorus, arsenic, and antimony in germanium was studied by means of isotopically controlled multilayer structures doped with carbon. The diffusion profiles reveal an aggregation of the dopants within the carbon-doped layers and a retarded penetration depth compared to dopant diffusion in high-purity natural Ge. Dopant aggregation and diffusion retardation are strongest for Sb and similar for P and As. In addition, the shape of the dopant profiles changes for dopant concentrations in the range of 1020cm-3 mainly due to the formation of dopant-vacancy complexes, which is more significant at high concentrations. Accurate modeling of the simultaneous self-diffusion and dopant diffusion is achieved on the basis of the vacancy mechanism and additional reactions that take into account the formation of neutral carbon-vacancy-dopant and neutral dopant-vacancy complexes. The stability of these complexes is compared to theoretical calculations published recently and to additional calculations presented in Part II. The overall consistency between the experimental and theoretical results supports the stabilization of donor-vacancy complexes in Ge by the presence of carbon and the dopant deactivation via the formation of dopant-vacancy and carbon-vacancy-dopant complexes.

  20. Oxygen vacancies in amorphous-Ta2O5 from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Lee, Jihang; Kioupakis, Emmanouil; Lu, Wei

    Oxygen vacancies are thought to play a crucial role in the electrical and optical properties of tantalum pentoxide (Ta2O5) devices. Even though numerous experimental studies on oxygen vacancies in Ta2O5 exist, experimentally detected defects are ambiguously identified due to the absence of an accurate and conclusive theoretical analysis. We investigate oxygen vacancies in amorphous Ta2O5 with first-principles calculations based on hybrid density functional theory. The calculated thermodynamic and optical transition levels of stable oxygen vacancies are in good agreement with measured values from a variety of experimental methods, providing conclusive clues for the identification of the defect states observed in experiments. We determine the concentration of oxygen vacancies and their dominant oxidation state as a function of growth conditions. We analyze the characteristics of extra electrons introduced by donor-like oxygen vacancies, which include the formation of polarons. Our results provide insight into the fundamental properties of oxygen vacancies in Ta2O5, which is essential to controlling the properties of films and optimize the performance of devices. This research was supported by the AFOSR through MURI grant FA9550-12-1-0038 and the National Science Foundation CAREER award through Grant No. DMR-1254314. Computational resources were provided by the DOE NERSC facility.